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

User:   hao@node251.cluster
Date:   Fri Jan 14 13:31:18 2022
Arch:   x86_64
Pid:    196890
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: 103.32 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   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.881458    3.582580   26.172957    ( 0.0000,  0.0000,  0.0000)
  73 N      3.798113    4.101578   25.853271    ( 0.0000,  0.0000,  0.0000)
  74 O      3.153880    5.038215   23.579568    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:35:19  +0.73   +inf  -729.467112    3      1      
iter:   2  13:38:21  -0.14  -0.89  -691.445608    34     1      
iter:   3  13:41:23  +0.13  -0.94  -636.329323    34     1      
iter:   4  13:44:24  +0.63  -1.07  -668.663844    36     1      
iter:   5  13:47:25  +0.14  -1.03  -620.778066    35     1      
iter:   6  13:50:25  -0.31  -1.27  -615.554833    33     1      
iter:   7  13:53:24  -0.67  -1.36  -617.174298    5      1      
iter:   8  13:56:26  -1.06  -1.36  -617.305867    5      1      
iter:   9  13:59:26  -0.53  -1.39  -633.262179    38     1      
iter:  10  14:02:24  -1.19  -1.33  -621.131558    33     1      
iter:  11  14:05:23  -1.37  -1.54  -618.741270    33     1      
iter:  12  14:08:21  -0.67  -1.60  -651.133836    3      1      
iter:  13  14:11:22  -1.32  -1.22  -619.818197    35     1      
iter:  14  14:14:22  -1.82  -1.63  -619.741793    3      1      
iter:  15  14:17:22  -1.42  -1.65  -617.899557    35     1      
iter:  16  14:20:20  -1.27  -1.72  -618.339704    5      1      
iter:  17  14:23:20  -1.82  -1.92  -617.865785    33     1      
iter:  18  14:26:19  -1.53  -1.94  -617.058692    5      1      
iter:  19  14:29:19  -1.80  -2.11  -616.956707    4      1      
iter:  20  14:32:19  -1.87  -2.17  -616.435843    33     1      
iter:  21  14:35:19  -1.67  -2.23  -617.013885    4      1      
iter:  22  14:38:19  -2.22  -2.22  -616.676703    5      1      
iter:  23  14:41:18  -2.64  -2.26  -616.407805    5      1      
iter:  24  14:44:18  -2.89  -2.31  -616.360352    4      1      
iter:  25  14:47:18  -2.95  -2.32  -616.319947    4      1      
iter:  26  14:50:18  -2.37  -2.34  -616.647913    4      1      
iter:  27  14:53:18  -2.79  -2.35  -616.564698    4      1      
iter:  28  14:56:18  -2.96  -2.35  -616.429932    5      1      
iter:  29  14:59:17  -3.40  -2.34  -616.461756    4      1      
iter:  30  15:02:16  -2.67  -2.37  -616.325179    4      1      
iter:  31  15:05:17  -3.25  -2.53  -616.354269    3      1      
iter:  32  15:08:16  -3.60  -2.59  -616.364346    3      1      
iter:  33  15:11:17  -3.14  -2.58  -616.409091    4      1      
iter:  34  15:14:15  -3.57  -2.70  -616.372233    4      1      
iter:  35  15:17:15  -3.67  -2.70  -616.337426    4      1      
iter:  36  15:20:14  -3.44  -2.77  -616.317705    3      1      
iter:  37  15:23:13  -3.85  -2.95  -616.333200    4      1      
iter:  38  15:26:12  -4.01  -3.21  -616.322148    3      1      
iter:  39  15:29:12  -4.49  -3.26  -616.323760    3      1      
iter:  40  15:31:58  -4.07  -3.32  -616.322391    3      1      
iter:  41  15:34:43  -4.15  -3.44  -616.324535    3      1      
iter:  42  15:37:28  -4.47  -3.47  -616.322469    3      1      
iter:  43  15:40:13  -4.81  -3.63  -616.322840    3      1      
iter:  44  15:42:59  -4.88  -3.71  -616.324155    3      1      
iter:  45  15:45:44  -5.43  -3.79  -616.323731    3      1      
iter:  46  15:48:30  -5.45  -3.95  -616.323234    3      1      
iter:  47  15:51:16  -5.97  -4.00  -616.323655    3      1      
iter:  48  15:54:01  -5.74  -4.04  -616.323232    3      1      
iter:  49  15:56:46  -6.14  -4.24  -616.323564    2      1      
iter:  50  15:59:32  -6.50  -4.41  -616.323524    2      1      
iter:  51  16:02:17  -6.88  -4.44  -616.323552    2      1      
iter:  52  16:05:02  -6.74  -4.57  -616.323495    2      1      
iter:  53  16:07:48  -7.20  -4.72  -616.323498    2      1      
iter:  54  16:10:33  -7.14  -4.76  -616.323501    2      1      
iter:  55  16:13:23  -7.35  -4.93  -616.323548    2      1      
iter:  56  16:16:08  -7.72  -5.03  -616.323530    2      1      

Converged after 56 iterations.

Dipole moment: (-48.223012, -51.135718, -0.814335) |e|*Ang

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

Kinetic:       +667.539468
Potential:     -826.755211
External:        +0.000000
XC:            -488.475186
Entropy (-ST):   -0.513938
Local:          +31.624368
--------------------------
Free energy:   -616.580499
Extrapolated:  -616.323530

Fermi level: -7.50609

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.68099    0.18930
  0   295     -7.58669    0.15361
  0   296     -7.39311    0.05427
  0   297     -6.35614    0.00000

  1   294     -7.69158    0.38432
  1   295     -7.63815    0.35080
  1   296     -7.44972    0.16120
  1   297     -6.12834    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00071    1.98187
  1 Ti   -0.00010    0.00545   -3.01979
  2 Ti    0.00008   -0.00125    3.24079
  3 O    -2.34005   -0.00032   -1.01813
  4 O     2.33980   -0.00033   -1.01810
  5 O    -0.00013   -0.00490    0.67705
  6 O    -0.00034    0.00396   -1.94679
  7 Ti    0.00358    0.00136    2.35941
  8 Ti   -0.00223    0.08414   -0.28077
  9 O    -0.66289    0.00315   -0.08046
 10 O     0.65688    0.01000   -0.09189
 11 O    -0.01027    0.02163   -1.24292
 12 O     0.00029   -0.00028    0.02541
 13 Ti   -0.00349    0.01492   -0.05246
 14 Ti    0.00079   -0.01827    0.02952
 15 O    -0.00152   -0.04096    0.00587
 16 O     0.00672   -0.03100   -0.00293
 17 O     0.01210    0.00742    0.07910
 18 O     0.01117   -0.00632    0.01429
 19 Ti    0.00688    0.05300    0.02193
 20 Ti   -0.03445   -0.13471   -0.39156
 21 O    -0.08245    0.03081    0.05138
 22 O     0.08218    0.03930    0.03327
 23 O    -0.01670    0.01968   -0.02281
 24 O     0.00002    0.00209    1.98118
 25 Ti   -0.00000   -0.00690   -3.00654
 26 Ti    0.00010   -0.00029    3.23909
 27 O    -2.33945    0.00084   -1.01757
 28 O     2.33919    0.00089   -1.01760
 29 O    -0.00079    0.00868    0.68849
 30 O    -0.00033    0.00403   -1.94535
 31 Ti    0.00230    0.01282    2.38054
 32 Ti   -0.00430   -0.02402   -0.27107
 33 O    -0.70453    0.02555   -0.05029
 34 O     0.70106    0.02232   -0.05712
 35 O    -0.01108    0.03687   -1.23579
 36 O     0.00069   -0.01054    0.03876
 37 Ti    0.00034   -0.01927   -0.05571
 38 Ti   -0.00058   -0.01641   -0.04158
 39 O     0.01365    0.00620    0.00599
 40 O    -0.00235    0.01034    0.00650
 41 O    -0.00722    0.00717    0.10699
 42 O     0.00581    0.01729    0.04910
 43 Ti    0.03056   -0.12742   -0.04039
 44 Ti   -0.08932    0.85467    0.21703
 45 O    -0.16208    0.11408    0.37720
 46 O     0.18229    0.11634    0.29078
 47 O    -0.03066    0.01297    0.03786
 48 O     0.00007   -0.00061    1.98356
 49 Ti   -0.00013   -0.00076   -3.01327
 50 Ti    0.00012    0.00222    3.24044
 51 O    -2.33893   -0.00039   -1.01735
 52 O     2.33863   -0.00035   -1.01726
 53 O    -0.00134    0.01577    0.70209
 54 O    -0.00040   -0.00052   -1.94635
 55 Ti    0.00567   -0.00819    2.38011
 56 Ti   -0.00540   -0.05347   -0.31409
 57 O    -0.71328    0.02938   -0.03875
 58 O     0.70651    0.02664   -0.05343
 59 O    -0.00855    0.04686   -1.24536
 60 O     0.00569   -0.01121    0.02450
 61 Ti    0.00136   -0.01439   -0.08825
 62 Ti   -0.00535    0.01633   -0.07182
 63 O     0.00070   -0.00632    0.01565
 64 O     0.00199    0.01036    0.00325
 65 O     0.00636   -0.02173    0.09452
 66 O     0.01477   -0.03576    0.05167
 67 Ti   -0.08797    0.08590    0.03131
 68 Ti    0.10370    0.14700    0.01001
 69 O     0.04124   -0.10567   -0.28495
 70 O    -0.09550   -0.12837   -0.34643
 71 O     0.01586   -0.08675   -0.04526
 72 N    -0.54764   -0.36775    0.27636
 73 N     0.69007    0.15412    0.16685
 74 O     0.07137   -0.78874   -0.63257

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.875667    3.577342   26.178993    ( 0.0000,  0.0000,  0.0000)
  73 N      3.803361    4.104903   25.851641    ( 0.0000,  0.0000,  0.0000)
  74 O      3.154406    5.024168   23.578189    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:47:04  -2.67   +inf  -616.467312    6      1      
iter:   2  17:50:04  -2.82  -2.64  -616.534335    3      1      
iter:   3  17:53:04  -3.63  -2.67  -616.374776    5      1      
iter:   4  17:56:03  -4.05  -3.08  -616.371250    3      1      
iter:   5  17:59:03  -3.81  -3.10  -616.344694    4      1      
iter:   6  18:02:01  -3.84  -3.42  -616.334730    4      1      
iter:   7  18:05:01  -3.85  -3.55  -616.337157    4      1      
iter:   8  18:08:00  -4.14  -3.51  -616.330932    3      1      
iter:   9  18:10:59  -4.18  -3.72  -616.327933    4      1      
iter:  10  18:13:58  -4.61  -3.83  -616.329593    3      1      
iter:  11  18:16:57  -4.81  -3.96  -616.329443    3      1      
iter:  12  18:19:57  -4.88  -4.05  -616.329346    3      1      
iter:  13  18:22:56  -4.98  -4.10  -616.328947    3      1      
iter:  14  18:25:55  -5.09  -4.34  -616.328600    3      1      
iter:  15  18:28:55  -5.37  -4.45  -616.329196    2      1      
iter:  16  18:31:54  -5.47  -4.40  -616.328972    3      1      
iter:  17  18:34:55  -5.64  -4.62  -616.328878    3      1      
iter:  18  18:38:00  -5.81  -4.76  -616.328755    2      1      
iter:  19  18:40:59  -6.04  -4.85  -616.328765    2      1      
iter:  20  18:43:45  -6.28  -4.95  -616.328724    2      1      
iter:  21  18:46:29  -6.50  -5.00  -616.328770    3      1      
iter:  22  18:49:14  -6.68  -5.26  -616.328725    2      1      
iter:  23  18:51:59  -6.70  -5.22  -616.328799    2      1      
iter:  24  18:54:44  -7.08  -5.42  -616.328786    2      1      
iter:  25  18:57:28  -7.21  -5.51  -616.328773    2      1      
iter:  26  19:00:13  -7.22  -5.64  -616.328776    2      1      
iter:  27  19:02:58  -7.50  -5.60  -616.328794    2      1      

Converged after 27 iterations.

Dipole moment: (-48.222732, -51.133930, -0.821823) |e|*Ang

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

Kinetic:       +665.397822
Potential:     -825.050458
External:        +0.000000
XC:            -488.043388
Entropy (-ST):   -0.513949
Local:          +31.624205
--------------------------
Free energy:   -616.585768
Extrapolated:  -616.328794

Fermi level: -7.51305

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.68783    0.18926
  0   295     -7.59132    0.15251
  0   296     -7.39885    0.05377
  0   297     -6.36297    0.00000

  1   294     -7.69684    0.38342
  1   295     -7.64481    0.35057
  1   296     -7.45550    0.15998
  1   297     -6.13516    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00071    1.98119
  1 Ti   -0.00010    0.00543   -3.01962
  2 Ti    0.00008   -0.00126    3.24117
  3 O    -2.34096   -0.00032   -1.01881
  4 O     2.34070   -0.00032   -1.01877
  5 O    -0.00013   -0.00490    0.67704
  6 O    -0.00034    0.00395   -1.94702
  7 Ti    0.00358    0.00137    2.35935
  8 Ti   -0.00223    0.08424   -0.28002
  9 O    -0.66239    0.00316   -0.08073
 10 O     0.65638    0.01001   -0.09216
 11 O    -0.01027    0.02161   -1.24305
 12 O     0.00029   -0.00013    0.02357
 13 Ti   -0.00341    0.01423   -0.04913
 14 Ti    0.00075   -0.01853    0.03118
 15 O    -0.00178   -0.04038    0.00526
 16 O     0.00696   -0.03037   -0.00357
 17 O     0.01211    0.00692    0.07323
 18 O     0.01115   -0.00738    0.01041
 19 Ti    0.00684    0.05154    0.02208
 20 Ti   -0.03483   -0.12109   -0.38330
 21 O    -0.07919    0.03135    0.05319
 22 O     0.07913    0.03964    0.03503
 23 O    -0.01676    0.01676   -0.02087
 24 O     0.00001    0.00209    1.98049
 25 Ti   -0.00000   -0.00689   -3.00634
 26 Ti    0.00010   -0.00029    3.23947
 27 O    -2.34035    0.00085   -1.01825
 28 O     2.34009    0.00089   -1.01828
 29 O    -0.00079    0.00868    0.68835
 30 O    -0.00033    0.00403   -1.94557
 31 Ti    0.00229    0.01284    2.38049
 32 Ti   -0.00430   -0.02401   -0.26999
 33 O    -0.70405    0.02552   -0.05058
 34 O     0.70058    0.02229   -0.05741
 35 O    -0.01108    0.03683   -1.23609
 36 O     0.00070   -0.01071    0.03624
 37 Ti    0.00039   -0.01768   -0.05144
 38 Ti   -0.00056   -0.01599   -0.03810
 39 O     0.01317    0.00595    0.00560
 40 O    -0.00192    0.01008    0.00611
 41 O    -0.00710    0.00657    0.09943
 42 O     0.00549    0.01673    0.04378
 43 Ti    0.03108   -0.12085   -0.03808
 44 Ti   -0.08361    0.80346    0.11958
 45 O    -0.15151    0.09703    0.36814
 46 O     0.17135    0.09806    0.28086
 47 O    -0.03101    0.01301    0.03480
 48 O     0.00007   -0.00061    1.98287
 49 Ti   -0.00013   -0.00077   -3.01305
 50 Ti    0.00012    0.00222    3.24082
 51 O    -2.33983   -0.00040   -1.01803
 52 O     2.33953   -0.00035   -1.01794
 53 O    -0.00134    0.01577    0.70206
 54 O    -0.00040   -0.00051   -1.94658
 55 Ti    0.00567   -0.00821    2.38007
 56 Ti   -0.00539   -0.05357   -0.31327
 57 O    -0.71279    0.02941   -0.03904
 58 O     0.70602    0.02667   -0.05372
 59 O    -0.00855    0.04689   -1.24558
 60 O     0.00570   -0.01111    0.02244
 61 Ti    0.00125   -0.01500   -0.08294
 62 Ti   -0.00533    0.01598   -0.06733
 63 O     0.00039   -0.00656    0.01508
 64 O     0.00228    0.01014    0.00269
 65 O     0.00660   -0.02098    0.08763
 66 O     0.01424   -0.03359    0.04602
 67 Ti   -0.08522    0.08039    0.03193
 68 Ti    0.10100    0.13087    0.01437
 69 O     0.04634   -0.08957   -0.28070
 70 O    -0.09939   -0.11106   -0.34353
 71 O     0.01575   -0.08297   -0.04227
 72 N     1.18101    0.60525   -0.36594
 73 N    -1.07680   -0.83591    0.77078
 74 O     0.05595   -0.68752   -0.52629

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.879836    3.578196   26.180124    ( 0.0000,  0.0000,  0.0000)
  73 N      3.799461    4.101598   25.855396    ( 0.0000,  0.0000,  0.0000)
  74 O      3.155032    5.012072   23.574389    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:11:53  -2.79   +inf  -616.589678    4      1      
iter:   2  19:14:53  -2.69  -2.57  -616.568838    4      1      
iter:   3  19:17:53  -3.28  -2.52  -616.409889    4      1      
iter:   4  19:20:55  -4.03  -2.92  -616.362782    4      1      
iter:   5  19:23:54  -3.53  -3.24  -616.348666    3      1      
iter:   6  19:26:55  -4.02  -3.31  -616.347931    3      1      
iter:   7  19:29:55  -4.16  -3.40  -616.355167    4      1      
iter:   8  19:32:53  -4.21  -3.46  -616.347909    4      1      
iter:   9  19:35:52  -4.58  -3.87  -616.347693    3      1      
iter:  10  19:38:52  -4.87  -3.98  -616.348385    3      1      
iter:  11  19:41:51  -5.03  -4.00  -616.348028    3      1      
iter:  12  19:44:50  -5.19  -4.17  -616.347927    3      1      
iter:  13  19:47:49  -5.34  -4.24  -616.347677    3      1      
iter:  14  19:50:47  -5.34  -4.30  -616.347675    3      1      
iter:  15  19:53:46  -5.56  -4.54  -616.348057    3      1      
iter:  16  19:56:46  -5.89  -4.55  -616.347863    2      1      
iter:  17  19:59:46  -6.19  -4.65  -616.347878    3      1      
iter:  18  20:02:30  -6.28  -4.72  -616.347622    2      1      
iter:  19  20:05:15  -6.56  -4.99  -616.347677    3      1      
iter:  20  20:08:00  -6.78  -5.13  -616.347687    2      1      
iter:  21  20:10:45  -6.93  -5.15  -616.347697    2      1      
iter:  22  20:13:30  -7.02  -5.28  -616.347750    2      1      
iter:  23  20:16:14  -7.39  -5.43  -616.347695    2      1      
iter:  24  20:18:59  -7.43  -5.59  -616.347713    2      1      

Converged after 24 iterations.

Dipole moment: (-48.222523, -51.132872, -0.827054) |e|*Ang

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

Kinetic:       +667.432838
Potential:     -826.693449
External:        +0.000000
XC:            -488.456276
Entropy (-ST):   -0.513737
Local:          +31.626042
--------------------------
Free energy:   -616.604582
Extrapolated:  -616.347713

Fermi level: -7.51795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.69261    0.18923
  0   295     -7.59340    0.15114
  0   296     -7.40221    0.05314
  0   297     -6.36771    0.00000

  1   294     -7.69987    0.38243
  1   295     -7.64916    0.35016
  1   296     -7.45881    0.15837
  1   297     -6.13990    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00070    1.98098
  1 Ti   -0.00010    0.00543   -3.01928
  2 Ti    0.00008   -0.00126    3.24108
  3 O    -2.34079   -0.00032   -1.01859
  4 O     2.34054   -0.00033   -1.01856
  5 O    -0.00013   -0.00491    0.67656
  6 O    -0.00034    0.00394   -1.94710
  7 Ti    0.00358    0.00142    2.35906
  8 Ti   -0.00222    0.08429   -0.27897
  9 O    -0.66213    0.00316   -0.08086
 10 O     0.65612    0.01001   -0.09229
 11 O    -0.01027    0.02160   -1.24301
 12 O     0.00030    0.00001    0.02177
 13 Ti   -0.00335    0.01374   -0.04578
 14 Ti    0.00072   -0.01863    0.03285
 15 O    -0.00196   -0.03998    0.00495
 16 O     0.00713   -0.02990   -0.00394
 17 O     0.01211    0.00619    0.06685
 18 O     0.01117   -0.00872    0.00656
 19 Ti    0.00690    0.05033    0.02130
 20 Ti   -0.03490   -0.10473   -0.37457
 21 O    -0.07472    0.03180    0.05422
 22 O     0.07486    0.03986    0.03596
 23 O    -0.01679    0.01324   -0.01741
 24 O     0.00001    0.00209    1.98028
 25 Ti   -0.00000   -0.00687   -3.00597
 26 Ti    0.00010   -0.00029    3.23938
 27 O    -2.34018    0.00085   -1.01804
 28 O     2.33992    0.00089   -1.01807
 29 O    -0.00079    0.00867    0.68772
 30 O    -0.00033    0.00403   -1.94567
 31 Ti    0.00229    0.01283    2.38021
 32 Ti   -0.00429   -0.02402   -0.26862
 33 O    -0.70379    0.02547   -0.05073
 34 O     0.70031    0.02224   -0.05756
 35 O    -0.01108    0.03679   -1.23617
 36 O     0.00071   -0.01088    0.03346
 37 Ti    0.00042   -0.01643   -0.04696
 38 Ti   -0.00055   -0.01564   -0.03519
 39 O     0.01257    0.00577    0.00539
 40 O    -0.00137    0.00988    0.00587
 41 O    -0.00699    0.00610    0.09133
 42 O     0.00518    0.01631    0.03911
 43 Ti    0.03115   -0.11288   -0.03562
 44 Ti   -0.07570    0.74750   -0.01951
 45 O    -0.13704    0.07481    0.35836
 46 O     0.15709    0.07574    0.27038
 47 O    -0.03121    0.01310    0.03326
 48 O     0.00007   -0.00060    1.98266
 49 Ti   -0.00013   -0.00078   -3.01268
 50 Ti    0.00012    0.00222    3.24072
 51 O    -2.33966   -0.00039   -1.01782
 52 O     2.33936   -0.00035   -1.01773
 53 O    -0.00134    0.01579    0.70156
 54 O    -0.00040   -0.00050   -1.94668
 55 Ti    0.00567   -0.00825    2.37978
 56 Ti   -0.00539   -0.05358   -0.31219
 57 O    -0.71252    0.02945   -0.03920
 58 O     0.70574    0.02671   -0.05388
 59 O    -0.00856    0.04691   -1.24565
 60 O     0.00571   -0.01102    0.02051
 61 Ti    0.00118   -0.01557   -0.07767
 62 Ti   -0.00530    0.01559   -0.06339
 63 O    -0.00015   -0.00676    0.01473
 64 O     0.00278    0.00995    0.00238
 65 O     0.00683   -0.02008    0.08039
 66 O     0.01376   -0.03134    0.04090
 67 Ti   -0.08254    0.07302    0.03274
 68 Ti    0.09827    0.11298    0.01959
 69 O     0.05640   -0.06909   -0.28138
 70 O    -0.10930   -0.08853   -0.34745
 71 O     0.01555   -0.07877   -0.03859
 72 N     0.15197    0.03045    0.02106
 73 N    -0.02674   -0.24518    0.42631
 74 O     0.01692   -0.65043   -0.37236

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.882260    3.575775   26.186451    ( 0.0000,  0.0000,  0.0000)
  73 N      3.797586    4.098043   25.862040    ( 0.0000,  0.0000,  0.0000)
  74 O      3.155852    4.982392   23.569300    ( 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  20:28:12  -2.51   +inf  -616.569147    4      1      
iter:   2  20:31:14  -2.66  -2.61  -616.566008    4      1      
iter:   3  20:34:13  -3.26  -2.54  -616.424882    4      1      
iter:   4  20:37:12  -3.80  -2.96  -616.381347    4      1      
iter:   5  20:40:11  -3.48  -3.29  -616.368496    3      1      
iter:   6  20:43:10  -4.14  -3.38  -616.369355    3      1      
iter:   7  20:46:10  -4.25  -3.56  -616.376608    4      1      
iter:   8  20:49:10  -4.30  -3.54  -616.371874    3      1      
iter:   9  20:52:09  -4.75  -3.91  -616.369774    3      1      
iter:  10  20:55:09  -4.71  -3.92  -616.371481    3      1      
iter:  11  20:58:09  -5.08  -4.06  -616.370612    3      1      
iter:  12  21:01:09  -5.18  -4.17  -616.371173    3      1      
iter:  13  21:04:09  -5.47  -4.35  -616.371286    3      1      
iter:  14  21:07:09  -5.73  -4.43  -616.371244    3      1      
iter:  15  21:10:10  -5.65  -4.56  -616.371449    2      1      
iter:  16  21:13:06  -5.90  -4.65  -616.371243    3      1      
iter:  17  21:15:52  -6.37  -4.79  -616.371266    2      1      
iter:  18  21:18:37  -6.62  -4.84  -616.371107    2      1      
iter:  19  21:21:23  -6.64  -4.94  -616.371209    3      1      
iter:  20  21:24:09  -6.73  -5.25  -616.371213    2      1      
iter:  21  21:26:55  -6.99  -5.29  -616.371150    2      1      
iter:  22  21:29:40  -7.38  -5.29  -616.371188    2      1      
iter:  23  21:32:23  -7.51  -5.52  -616.371183    2      1      

Converged after 23 iterations.

Dipole moment: (-48.221888, -51.130008, -0.840369) |e|*Ang

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

Kinetic:       +669.105333
Potential:     -828.051581
External:        +0.000000
XC:            -488.792232
Entropy (-ST):   -0.513458
Local:          +31.624026
--------------------------
Free energy:   -616.627912
Extrapolated:  -616.371183

Fermi level: -7.53049

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.70486    0.18914
  0   295     -7.60017    0.14833
  0   296     -7.41177    0.05195
  0   297     -6.37998    0.00000

  1   294     -7.70830    0.38020
  1   295     -7.66049    0.34926
  1   296     -7.46835    0.15532
  1   297     -6.15218    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00069    1.98053
  1 Ti   -0.00010    0.00541   -3.01909
  2 Ti    0.00008   -0.00125    3.24040
  3 O    -2.34056   -0.00032   -1.01882
  4 O     2.34031   -0.00032   -1.01879
  5 O    -0.00013   -0.00493    0.67579
  6 O    -0.00034    0.00391   -1.94703
  7 Ti    0.00359    0.00146    2.35888
  8 Ti   -0.00222    0.08443   -0.27674
  9 O    -0.66156    0.00318   -0.08109
 10 O     0.65554    0.01003   -0.09252
 11 O    -0.01026    0.02158   -1.24296
 12 O     0.00031    0.00033    0.01809
 13 Ti   -0.00322    0.01240   -0.03907
 14 Ti    0.00066   -0.01896    0.03539
 15 O    -0.00253   -0.03886    0.00406
 16 O     0.00767   -0.02864   -0.00496
 17 O     0.01211    0.00469    0.05369
 18 O     0.01117   -0.01132   -0.00101
 19 Ti    0.00698    0.04717    0.02126
 20 Ti   -0.03519   -0.07299   -0.35459
 21 O    -0.06620    0.03320    0.05812
 22 O     0.06681    0.04074    0.03966
 23 O    -0.01680    0.00653   -0.01265
 24 O     0.00001    0.00208    1.97981
 25 Ti   -0.00000   -0.00683   -3.00571
 26 Ti    0.00010   -0.00029    3.23872
 27 O    -2.33995    0.00084   -1.01827
 28 O     2.33969    0.00088   -1.01830
 29 O    -0.00079    0.00866    0.68667
 30 O    -0.00033    0.00403   -1.94563
 31 Ti    0.00229    0.01290    2.38008
 32 Ti   -0.00429   -0.02402   -0.26563
 33 O    -0.70322    0.02538   -0.05099
 34 O     0.69975    0.02215   -0.05782
 35 O    -0.01107    0.03670   -1.23634
 36 O     0.00073   -0.01129    0.02781
 37 Ti    0.00049   -0.01339   -0.03848
 38 Ti   -0.00049   -0.01474   -0.02947
 39 O     0.01122    0.00520    0.00470
 40 O    -0.00013    0.00927    0.00514
 41 O    -0.00676    0.00479    0.07366
 42 O     0.00447    0.01506    0.02868
 43 Ti    0.03162   -0.09754   -0.02921
 44 Ti   -0.06108    0.63234   -0.28721
 45 O    -0.10960    0.03192    0.33808
 46 O     0.12944    0.03157    0.24831
 47 O    -0.03180    0.01278    0.02760
 48 O     0.00007   -0.00059    1.98218
 49 Ti   -0.00013   -0.00079   -3.01240
 50 Ti    0.00012    0.00222    3.24003
 51 O    -2.33943   -0.00039   -1.01805
 52 O     2.33914   -0.00034   -1.01796
 53 O    -0.00134    0.01581    0.70075
 54 O    -0.00040   -0.00047   -1.94661
 55 Ti    0.00566   -0.00836    2.37966
 56 Ti   -0.00540   -0.05370   -0.30980
 57 O    -0.71192    0.02952   -0.03948
 58 O     0.70514    0.02678   -0.05415
 59 O    -0.00856    0.04693   -1.24579
 60 O     0.00573   -0.01086    0.01646
 61 Ti    0.00092   -0.01668   -0.06716
 62 Ti   -0.00522    0.01470   -0.05492
 63 O    -0.00127   -0.00726    0.01364
 64 O     0.00385    0.00948    0.00134
 65 O     0.00734   -0.01808    0.06488
 66 O     0.01264   -0.02644    0.02954
 67 Ti   -0.07600    0.05978    0.03501
 68 Ti    0.09172    0.07671    0.03123
 69 O     0.07243   -0.02969   -0.27382
 70 O    -0.12390   -0.04495   -0.34512
 71 O     0.01517   -0.06987   -0.03233
 72 N    -0.32557   -0.26008    0.23131
 73 N     0.45788    0.03270    0.26514
 74 O     0.06693   -0.57830   -0.10241

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.883780    3.572779   26.193143    ( 0.0000,  0.0000,  0.0000)
  73 N      3.796855    4.094726   25.869006    ( 0.0000,  0.0000,  0.0000)
  74 O      3.157244    4.953351   23.565545    ( 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  21:48:00  -2.57   +inf  -616.508872    4      1      
iter:   2  21:50:59  -2.82  -2.72  -616.523234    4      1      
iter:   3  21:53:59  -3.38  -2.59  -616.422817    4      1      
iter:   4  21:56:59  -3.86  -3.09  -616.394256    4      1      
iter:   5  21:59:58  -3.64  -3.44  -616.385202    3      1      
iter:   6  22:02:57  -4.31  -3.48  -616.387781    3      1      
iter:   7  22:05:56  -4.24  -3.84  -616.395573    4      1      
iter:   8  22:08:55  -4.31  -3.51  -616.389406    3      1      
iter:   9  22:11:53  -4.76  -3.98  -616.387715    2      1      
iter:  10  22:14:52  -4.90  -4.08  -616.388750    3      1      
iter:  11  22:17:51  -5.20  -4.19  -616.388180    2      1      
iter:  12  22:20:50  -5.43  -4.31  -616.388439    2      1      
iter:  13  22:23:50  -5.70  -4.46  -616.388487    3      1      
iter:  14  22:26:48  -5.83  -4.55  -616.388633    3      1      
iter:  15  22:29:49  -5.72  -4.67  -616.388624    3      1      
iter:  16  22:32:49  -6.22  -4.81  -616.388546    2      1      
iter:  17  22:35:48  -6.67  -4.93  -616.388560    2      1      
iter:  18  22:38:45  -6.74  -4.99  -616.388382    2      1      
iter:  19  22:41:31  -6.89  -4.98  -616.388495    2      1      
iter:  20  22:44:16  -6.72  -5.32  -616.388502    2      1      
iter:  21  22:47:00  -7.27  -5.43  -616.388489    2      1      
iter:  22  22:49:44  -7.89  -5.49  -616.388497    2      1      

Converged after 22 iterations.

Dipole moment: (-48.221489, -51.127318, -0.852761) |e|*Ang

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

Kinetic:       +670.332603
Potential:     -829.050555
External:        +0.000000
XC:            -489.036770
Entropy (-ST):   -0.513143
Local:          +31.622797
--------------------------
Free energy:   -616.645068
Extrapolated:  -616.388497

Fermi level: -7.54206

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.71621    0.18908
  0   295     -7.60648    0.14571
  0   296     -7.42068    0.05089
  0   297     -6.39131    0.00000

  1   294     -7.71601    0.37805
  1   295     -7.67083    0.34833
  1   296     -7.47726    0.15263
  1   297     -6.16351    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00068    1.98063
  1 Ti   -0.00010    0.00538   -3.01839
  2 Ti    0.00008   -0.00125    3.24012
  3 O    -2.34042   -0.00032   -1.01875
  4 O     2.34017   -0.00032   -1.01872
  5 O    -0.00013   -0.00494    0.67523
  6 O    -0.00034    0.00389   -1.94709
  7 Ti    0.00359    0.00149    2.35858
  8 Ti   -0.00222    0.08456   -0.27475
  9 O    -0.66112    0.00320   -0.08137
 10 O     0.65510    0.01005   -0.09280
 11 O    -0.01026    0.02157   -1.24293
 12 O     0.00032    0.00063    0.01489
 13 Ti   -0.00307    0.01102   -0.03299
 14 Ti    0.00059   -0.01930    0.03745
 15 O    -0.00294   -0.03768    0.00332
 16 O     0.00805   -0.02731   -0.00584
 17 O     0.01210    0.00348    0.04245
 18 O     0.01117   -0.01348   -0.00740
 19 Ti    0.00699    0.04381    0.01988
 20 Ti   -0.03518   -0.04443   -0.33754
 21 O    -0.05868    0.03467    0.06094
 22 O     0.05971    0.04170    0.04226
 23 O    -0.01675    0.00099   -0.00882
 24 O     0.00001    0.00208    1.97992
 25 Ti   -0.00000   -0.00680   -3.00495
 26 Ti    0.00010   -0.00029    3.23846
 27 O    -2.33981    0.00083   -1.01820
 28 O     2.33955    0.00088   -1.01823
 29 O    -0.00079    0.00865    0.68584
 30 O    -0.00033    0.00403   -1.94572
 31 Ti    0.00229    0.01298    2.37982
 32 Ti   -0.00428   -0.02402   -0.26299
 33 O    -0.70280    0.02530   -0.05129
 34 O     0.69932    0.02208   -0.05811
 35 O    -0.01107    0.03661   -1.23653
 36 O     0.00075   -0.01174    0.02279
 37 Ti    0.00056   -0.01035   -0.03064
 38 Ti   -0.00043   -0.01385   -0.02422
 39 O     0.01009    0.00464    0.00426
 40 O     0.00090    0.00864    0.00464
 41 O    -0.00649    0.00338    0.05832
 42 O     0.00376    0.01368    0.01969
 43 Ti    0.03181   -0.08295   -0.02432
 44 Ti   -0.04708    0.53031   -0.53750
 45 O    -0.08581   -0.00518    0.31767
 46 O     0.10506   -0.00704    0.22677
 47 O    -0.03221    0.01220    0.02196
 48 O     0.00007   -0.00058    1.98228
 49 Ti   -0.00013   -0.00079   -3.01162
 50 Ti    0.00012    0.00221    3.23975
 51 O    -2.33929   -0.00038   -1.01798
 52 O     2.33900   -0.00034   -1.01789
 53 O    -0.00134    0.01584    0.70015
 54 O    -0.00040   -0.00045   -1.94668
 55 Ti    0.00565   -0.00846    2.37941
 56 Ti   -0.00539   -0.05382   -0.30769
 57 O    -0.71147    0.02959   -0.03979
 58 O     0.70468    0.02684   -0.05446
 59 O    -0.00856    0.04697   -1.24597
 60 O     0.00575   -0.01062    0.01286
 61 Ti    0.00064   -0.01769   -0.05715
 62 Ti   -0.00516    0.01387   -0.04682
 63 O    -0.00221   -0.00784    0.01278
 64 O     0.00475    0.00894    0.00053
 65 O     0.00788   -0.01630    0.05127
 66 O     0.01149   -0.02196    0.01925
 67 Ti   -0.06918    0.04757    0.03578
 68 Ti    0.08485    0.04292    0.04041
 69 O     0.08513    0.00421   -0.26513
 70 O    -0.13447   -0.00703   -0.34007
 71 O     0.01464   -0.06186   -0.02746
 72 N    -0.58574   -0.39005    0.28852
 73 N     0.70841    0.18343    0.19478
 74 O     0.00607   -0.43585    0.19332

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.884260    3.569351   26.199740    ( 0.0000,  0.0000,  0.0000)
  73 N      3.797503    4.091488   25.876926    ( 0.0000,  0.0000,  0.0000)
  74 O      3.158537    4.925507   23.564105    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:57:58  -2.64   +inf  -616.452611    3      1      
iter:   2  23:00:58  -3.07  -2.92  -616.454204    4      1      
iter:   3  23:03:58  -3.56  -2.72  -616.418446    3      1      
iter:   4  23:06:58  -3.92  -3.31  -616.405727    3      1      
iter:   5  23:09:57  -3.96  -3.67  -616.401003    3      1      
iter:   6  23:12:58  -4.21  -3.69  -616.409896    4      1      
iter:   7  23:15:52  -4.34  -3.57  -616.408714    3      1      
iter:   8  23:18:35  -4.46  -3.66  -616.402752    3      1      
iter:   9  23:21:17  -4.70  -4.18  -616.404055    3      1      
iter:  10  23:24:00  -5.09  -4.26  -616.403227    2      1      
iter:  11  23:26:42  -5.44  -4.38  -616.403350    2      1      
iter:  12  23:29:25  -5.59  -4.44  -616.403560    2      1      
iter:  13  23:32:07  -5.49  -4.62  -616.403515    2      1      
iter:  14  23:34:49  -5.90  -4.71  -616.403438    2      1      
iter:  15  23:37:32  -6.03  -4.77  -616.403416    2      1      
iter:  16  23:40:14  -6.34  -4.93  -616.403639    2      1      
iter:  17  23:42:56  -6.75  -4.87  -616.403433    2      1      
iter:  18  23:45:31  -6.82  -5.05  -616.403500    2      1      
iter:  19  23:48:05  -6.37  -5.22  -616.403412    2      1      
iter:  20  23:50:40  -7.33  -5.21  -616.403487    2      1      
iter:  21  23:53:15  -7.66  -5.48  -616.403476    2      1      

Converged after 21 iterations.

Dipole moment: (-48.221225, -51.124838, -0.864190) |e|*Ang

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

Kinetic:       +671.017226
Potential:     -829.610560
External:        +0.000000
XC:            -489.173160
Entropy (-ST):   -0.512948
Local:          +31.619492
--------------------------
Free energy:   -616.659950
Extrapolated:  -616.403476

Fermi level: -7.55270

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.72667    0.18903
  0   295     -7.61278    0.14352
  0   296     -7.42920    0.05007
  0   297     -6.40177    0.00000

  1   294     -7.72338    0.37618
  1   295     -7.68038    0.34751
  1   296     -7.48579    0.15053
  1   297     -6.17397    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00067    1.98086
  1 Ti   -0.00010    0.00536   -3.01786
  2 Ti    0.00008   -0.00124    3.23993
  3 O    -2.34032   -0.00032   -1.01863
  4 O     2.34006   -0.00032   -1.01859
  5 O    -0.00013   -0.00495    0.67475
  6 O    -0.00034    0.00388   -1.94711
  7 Ti    0.00360    0.00152    2.35844
  8 Ti   -0.00222    0.08466   -0.27311
  9 O    -0.66074    0.00321   -0.08149
 10 O     0.65472    0.01006   -0.09292
 11 O    -0.01025    0.02156   -1.24297
 12 O     0.00033    0.00087    0.01217
 13 Ti   -0.00293    0.00946   -0.02817
 14 Ti    0.00051   -0.01975    0.03847
 15 O    -0.00322   -0.03660    0.00263
 16 O     0.00831   -0.02608   -0.00666
 17 O     0.01208    0.00250    0.03381
 18 O     0.01118   -0.01506   -0.01221
 19 Ti    0.00702    0.03967    0.01851
 20 Ti   -0.03498   -0.02224   -0.32359
 21 O    -0.05268    0.03589    0.06297
 22 O     0.05408    0.04240    0.04407
 23 O    -0.01664   -0.00319   -0.00640
 24 O     0.00001    0.00207    1.98014
 25 Ti   -0.00000   -0.00678   -3.00436
 26 Ti    0.00010   -0.00029    3.23828
 27 O    -2.33970    0.00082   -1.01807
 28 O     2.33944    0.00087   -1.01810
 29 O    -0.00079    0.00864    0.68513
 30 O    -0.00033    0.00403   -1.94575
 31 Ti    0.00229    0.01304    2.37971
 32 Ti   -0.00428   -0.02398   -0.26073
 33 O    -0.70243    0.02524   -0.05144
 34 O     0.69896    0.02202   -0.05825
 35 O    -0.01107    0.03656   -1.23673
 36 O     0.00076   -0.01210    0.01861
 37 Ti    0.00062   -0.00756   -0.02465
 38 Ti   -0.00035   -0.01267   -0.01975
 39 O     0.00916    0.00409    0.00376
 40 O     0.00173    0.00804    0.00408
 41 O    -0.00626    0.00204    0.04575
 42 O     0.00311    0.01230    0.01247
 43 Ti    0.03187   -0.06995   -0.02009
 44 Ti   -0.03719    0.45258   -0.72380
 45 O    -0.06771   -0.03345    0.29850
 46 O     0.08609   -0.03695    0.20670
 47 O    -0.03256    0.01163    0.01672
 48 O     0.00007   -0.00057    1.98249
 49 Ti   -0.00013   -0.00080   -3.01102
 50 Ti    0.00012    0.00221    3.23955
 51 O    -2.33919   -0.00038   -1.01786
 52 O     2.33890   -0.00033   -1.01777
 53 O    -0.00134    0.01586    0.69962
 54 O    -0.00040   -0.00043   -1.94670
 55 Ti    0.00565   -0.00856    2.37938
 56 Ti   -0.00539   -0.05394   -0.30584
 57 O    -0.71109    0.02964   -0.03992
 58 O     0.70430    0.02689   -0.05458
 59 O    -0.00856    0.04697   -1.24613
 60 O     0.00576   -0.01051    0.00984
 61 Ti    0.00031   -0.01823   -0.04895
 62 Ti   -0.00508    0.01288   -0.03944
 63 O    -0.00285   -0.00838    0.01191
 64 O     0.00537    0.00844   -0.00029
 65 O     0.00839   -0.01481    0.04033
 66 O     0.01043   -0.01815    0.01077
 67 Ti   -0.06250    0.03810    0.03607
 68 Ti    0.07818    0.01558    0.04663
 69 O     0.09241    0.02979   -0.25392
 70 O    -0.13932    0.02204   -0.33130
 71 O     0.01410   -0.05538   -0.02388
 72 N    -0.58732   -0.38395    0.24277
 73 N     0.72205    0.22034    0.20498
 74 O    -0.00343   -0.35776    0.39140

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.884046    3.565655   26.205932    ( 0.0000,  0.0000,  0.0000)
  73 N      3.799341    4.088536   25.885760    ( 0.0000,  0.0000,  0.0000)
  74 O      3.159703    4.898377   23.564667    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:03:04  -2.66   +inf  -616.431872    2      1      
iter:   2  00:05:46  -3.27  -3.22  -616.420944    3      1      
iter:   3  00:08:28  -3.67  -3.00  -616.423606    3      1      
iter:   4  00:11:10  -3.93  -3.58  -616.419385    3      1      
iter:   5  00:13:53  -4.08  -3.86  -616.417935    3      1      
iter:   6  00:16:35  -4.23  -3.96  -616.421419    3      1      
iter:   7  00:19:17  -4.39  -3.82  -616.418386    3      1      
iter:   8  00:22:00  -4.57  -4.16  -616.418360    3      1      
iter:   9  00:24:42  -4.76  -4.38  -616.418871    2      1      
iter:  10  00:27:25  -5.34  -4.43  -616.418043    3      1      
iter:  11  00:30:07  -5.59  -4.42  -616.418605    2      1      
iter:  12  00:32:50  -5.81  -4.59  -616.418552    2      1      
iter:  13  00:35:32  -5.47  -4.69  -616.418632    2      1      
iter:  14  00:38:14  -6.08  -4.75  -616.418545    2      1      
iter:  15  00:40:49  -6.38  -4.87  -616.418597    2      1      
iter:  16  00:43:23  -6.34  -4.85  -616.418522    2      1      
iter:  17  00:45:57  -6.74  -4.97  -616.418489    2      1      
iter:  18  00:48:31  -6.13  -5.07  -616.418467    2      1      
iter:  19  00:51:06  -6.72  -5.20  -616.418488    2      1      
iter:  20  00:53:40  -7.38  -5.25  -616.418490    2      1      
iter:  21  00:56:15  -6.90  -5.33  -616.418535    2      1      
iter:  22  00:58:49  -7.08  -5.47  -616.418526    2      1      
iter:  23  01:01:23  -7.14  -5.51  -616.418537    2      1      
iter:  24  01:03:58  -8.00  -5.53  -616.418484    2      1      

Converged after 24 iterations.

Dipole moment: (-48.221041, -51.122233, -0.874379) |e|*Ang

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

Kinetic:       +671.251012
Potential:     -829.805896
External:        +0.000000
XC:            -489.221288
Entropy (-ST):   -0.512966
Local:          +31.614172
--------------------------
Free energy:   -616.674967
Extrapolated:  -616.418484

Fermi level: -7.56228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.73596    0.18895
  0   295     -7.61886    0.14173
  0   296     -7.43713    0.04943
  0   297     -6.41109    0.00000

  1   294     -7.73017    0.37456
  1   295     -7.68910    0.34686
  1   296     -7.49376    0.14893
  1   297     -6.18329    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00065    1.98052
  1 Ti   -0.00010    0.00534   -3.01786
  2 Ti    0.00008   -0.00124    3.23970
  3 O    -2.34020   -0.00032   -1.01871
  4 O     2.33995   -0.00032   -1.01868
  5 O    -0.00014   -0.00496    0.67412
  6 O    -0.00034    0.00386   -1.94727
  7 Ti    0.00360    0.00150    2.35804
  8 Ti   -0.00221    0.08473   -0.27194
  9 O    -0.66043    0.00320   -0.08164
 10 O     0.65441    0.01005   -0.09307
 11 O    -0.01024    0.02155   -1.24305
 12 O     0.00034    0.00106    0.00996
 13 Ti   -0.00279    0.00817   -0.02428
 14 Ti    0.00043   -0.02016    0.03917
 15 O    -0.00338   -0.03546    0.00201
 16 O     0.00844   -0.02480   -0.00740
 17 O     0.01207    0.00187    0.02740
 18 O     0.01119   -0.01621   -0.01564
 19 Ti    0.00705    0.03605    0.01753
 20 Ti   -0.03461   -0.00479   -0.31202
 21 O    -0.04823    0.03702    0.06460
 22 O     0.04997    0.04300    0.04551
 23 O    -0.01646   -0.00629   -0.00463
 24 O     0.00001    0.00207    1.97979
 25 Ti   -0.00000   -0.00675   -3.00433
 26 Ti    0.00010   -0.00028    3.23807
 27 O    -2.33959    0.00082   -1.01816
 28 O     2.33933    0.00087   -1.01819
 29 O    -0.00079    0.00864    0.68431
 30 O    -0.00033    0.00404   -1.94593
 31 Ti    0.00229    0.01313    2.37933
 32 Ti   -0.00427   -0.02396   -0.25908
 33 O    -0.70214    0.02520   -0.05161
 34 O     0.69866    0.02198   -0.05842
 35 O    -0.01107    0.03649   -1.23699
 36 O     0.00079   -0.01246    0.01511
 37 Ti    0.00069   -0.00530   -0.01985
 38 Ti   -0.00029   -0.01174   -0.01595
 39 O     0.00850    0.00349    0.00337
 40 O     0.00231    0.00739    0.00365
 41 O    -0.00602    0.00056    0.03600
 42 O     0.00247    0.01076    0.00661
 43 Ti    0.03180   -0.05901   -0.01618
 44 Ti   -0.03090    0.39350   -0.84942
 45 O    -0.05483   -0.05383    0.28053
 46 O     0.07212   -0.05915    0.18798
 47 O    -0.03285    0.01115    0.01197
 48 O     0.00007   -0.00055    1.98214
 49 Ti   -0.00013   -0.00079   -3.01095
 50 Ti    0.00012    0.00220    3.23933
 51 O    -2.33908   -0.00037   -1.01794
 52 O     2.33879   -0.00033   -1.01785
 53 O    -0.00134    0.01587    0.69897
 54 O    -0.00040   -0.00043   -1.94685
 55 Ti    0.00564   -0.00863    2.37904
 56 Ti   -0.00539   -0.05403   -0.30452
 57 O    -0.71076    0.02970   -0.04009
 58 O     0.70396    0.02694   -0.05475
 59 O    -0.00857    0.04699   -1.24636
 60 O     0.00578   -0.01034    0.00725
 61 Ti    0.00001   -0.01856   -0.04221
 62 Ti   -0.00502    0.01216   -0.03294
 63 O    -0.00326   -0.00890    0.01105
 64 O     0.00575    0.00796   -0.00112
 65 O     0.00888   -0.01352    0.03171
 66 O     0.00942   -0.01484    0.00364
 67 Ti   -0.05620    0.03037    0.03647
 68 Ti    0.07192   -0.00637    0.05104
 69 O     0.09445    0.04782   -0.23982
 70 O    -0.13859    0.04304   -0.31894
 71 O     0.01355   -0.05003   -0.02154
 72 N    -0.40995   -0.32606    0.22686
 73 N     0.54622    0.11031    0.29835
 74 O     0.01026   -0.29070    0.51687

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.884401    3.561961   26.211987    ( 0.0000,  0.0000,  0.0000)
  73 N      3.801094    4.084929   25.895992    ( 0.0000,  0.0000,  0.0000)
  74 O      3.160902    4.872002   23.566424    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:10:39  -2.66   +inf  -616.450886    4      1      
iter:   2  01:13:20  -3.23  -3.13  -616.440763    3      1      
iter:   3  01:16:02  -3.66  -2.92  -616.437398    3      1      
iter:   4  01:18:46  -3.93  -3.56  -616.432590    3      1      
iter:   5  01:21:29  -4.04  -3.85  -616.430789    2      1      
iter:   6  01:24:11  -4.19  -3.93  -616.435744    3      1      
iter:   7  01:26:53  -4.41  -3.74  -616.432904    3      1      
iter:   8  01:29:35  -4.60  -4.06  -616.431290    3      1      
iter:   9  01:32:18  -4.68  -4.29  -616.432316    3      1      
iter:  10  01:35:00  -5.23  -4.37  -616.431548    3      1      
iter:  11  01:37:42  -5.45  -4.43  -616.431739    2      1      
iter:  12  01:40:23  -5.75  -4.52  -616.431785    2      1      
iter:  13  01:43:05  -5.60  -4.60  -616.431910    2      1      
iter:  14  01:45:40  -5.77  -4.73  -616.431831    2      1      
iter:  15  01:48:14  -5.53  -4.92  -616.431880    2      1      
iter:  16  01:50:48  -6.49  -4.92  -616.431760    2      1      
iter:  17  01:53:22  -6.36  -5.13  -616.431814    2      1      
iter:  18  01:55:56  -6.77  -5.23  -616.431813    2      1      
iter:  19  01:58:30  -7.45  -5.29  -616.431844    2      1      

Converged after 19 iterations.

Dipole moment: (-48.220927, -51.119936, -0.883370) |e|*Ang

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

Kinetic:       +671.557788
Potential:     -830.060785
External:        +0.000000
XC:            -489.283617
Entropy (-ST):   -0.512907
Local:          +31.611223
--------------------------
Free energy:   -616.688298
Extrapolated:  -616.431844

Fermi level: -7.57049

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.74421    0.18896
  0   295     -7.62407    0.14019
  0   296     -7.44398    0.04891
  0   297     -6.41933    0.00000

  1   294     -7.73598    0.37313
  1   295     -7.69654    0.34627
  1   296     -7.50064    0.14762
  1   297     -6.19153    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00066    1.98089
  1 Ti   -0.00010    0.00532   -3.01753
  2 Ti    0.00008   -0.00124    3.23941
  3 O    -2.34015   -0.00031   -1.01854
  4 O     2.33989   -0.00032   -1.01851
  5 O    -0.00014   -0.00496    0.67396
  6 O    -0.00034    0.00385   -1.94725
  7 Ti    0.00361    0.00166    2.35814
  8 Ti   -0.00221    0.08483   -0.27053
  9 O    -0.66018    0.00326   -0.08170
 10 O     0.65415    0.01011   -0.09312
 11 O    -0.01024    0.02157   -1.24297
 12 O     0.00034    0.00128    0.00824
 13 Ti   -0.00265    0.00710   -0.02097
 14 Ti    0.00035   -0.02043    0.03945
 15 O    -0.00352   -0.03423    0.00163
 16 O     0.00857   -0.02344   -0.00789
 17 O     0.01203    0.00138    0.02209
 18 O     0.01124   -0.01703   -0.01843
 19 Ti    0.00699    0.03333    0.01736
 20 Ti   -0.03403    0.00922   -0.30126
 21 O    -0.04447    0.03831    0.06640
 22 O     0.04651    0.04397    0.04708
 23 O    -0.01628   -0.00841   -0.00223
 24 O     0.00001    0.00206    1.98018
 25 Ti   -0.00000   -0.00674   -3.00396
 26 Ti    0.00010   -0.00029    3.23778
 27 O    -2.33953    0.00081   -1.01799
 28 O     2.33927    0.00086   -1.01802
 29 O    -0.00079    0.00861    0.68399
 30 O    -0.00033    0.00402   -1.94593
 31 Ti    0.00229    0.01308    2.37949
 32 Ti   -0.00426   -0.02405   -0.25730
 33 O    -0.70190    0.02512   -0.05166
 34 O     0.69843    0.02191   -0.05847
 35 O    -0.01107    0.03638   -1.23714
 36 O     0.00081   -0.01295    0.01232
 37 Ti    0.00076   -0.00327   -0.01594
 38 Ti   -0.00025   -0.01115   -0.01254
 39 O     0.00788    0.00283    0.00318
 40 O     0.00284    0.00667    0.00340
 41 O    -0.00576   -0.00094    0.02731
 42 O     0.00185    0.00914    0.00149
 43 Ti    0.03146   -0.04963   -0.01167
 44 Ti   -0.02683    0.34336   -0.93671
 45 O    -0.04414   -0.07052    0.26405
 46 O     0.06007   -0.07765    0.17109
 47 O    -0.03315    0.01002    0.00849
 48 O     0.00007   -0.00055    1.98249
 49 Ti   -0.00014   -0.00079   -3.01059
 50 Ti    0.00012    0.00220    3.23902
 51 O    -2.33902   -0.00037   -1.01778
 52 O     2.33873   -0.00033   -1.01770
 53 O    -0.00134    0.01590    0.69876
 54 O    -0.00040   -0.00040   -1.94685
 55 Ti    0.00564   -0.00874    2.37911
 56 Ti   -0.00538   -0.05404   -0.30305
 57 O    -0.71050    0.02972   -0.04021
 58 O     0.70370    0.02696   -0.05487
 59 O    -0.00857    0.04705   -1.24649
 60 O     0.00580   -0.01007    0.00513
 61 Ti   -0.00029   -0.01886   -0.03655
 62 Ti   -0.00499    0.01166   -0.02703
 63 O    -0.00366   -0.00949    0.01046
 64 O     0.00615    0.00741   -0.00162
 65 O     0.00937   -0.01227    0.02440
 66 O     0.00845   -0.01183   -0.00295
 67 Ti   -0.05032    0.02360    0.03738
 68 Ti    0.06590   -0.02380    0.05476
 69 O     0.09468    0.06117   -0.22386
 70 O    -0.13558    0.05915   -0.30320
 71 O     0.01278   -0.04515   -0.01866
 72 N    -0.41784   -0.33861    0.25319
 73 N     0.52642    0.11100    0.28658
 74 O     0.02851   -0.20920    0.55414

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.883826    3.557541   26.218752    ( 0.0000,  0.0000,  0.0000)
  73 N      3.803616    4.081593   25.906376    ( 0.0000,  0.0000,  0.0000)
  74 O      3.162376    4.846762   23.569348    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:05:11  -2.66   +inf  -616.443986    3      1      
iter:   2  02:07:53  -3.34  -3.82  -616.448371    3      1      
iter:   3  02:10:35  -3.70  -3.77  -616.447154    3      1      
iter:   4  02:13:17  -3.93  -3.94  -616.447762    3      1      
iter:   5  02:15:59  -4.07  -3.93  -616.446436    3      1      
iter:   6  02:18:41  -4.09  -4.12  -616.446567    3      1      
iter:   7  02:21:24  -4.34  -4.28  -616.446757    3      1      
iter:   8  02:24:06  -4.79  -4.37  -616.446856    3      1      
iter:   9  02:26:48  -5.00  -4.56  -616.446943    2      1      
iter:  10  02:29:30  -5.11  -4.62  -616.446824    2      1      
iter:  11  02:32:12  -5.51  -4.68  -616.447192    2      1      
iter:  12  02:34:54  -5.91  -4.64  -616.446990    2      1      
iter:  13  02:37:37  -6.04  -4.84  -616.447022    2      1      
iter:  14  02:40:11  -6.11  -4.91  -616.446792    2      1      
iter:  15  02:42:46  -6.17  -4.93  -616.446867    2      1      
iter:  16  02:45:20  -6.56  -5.13  -616.446862    2      1      
iter:  17  02:47:54  -6.96  -5.18  -616.446884    2      1      
iter:  18  02:50:28  -7.33  -5.30  -616.446891    2      1      
iter:  19  02:53:03  -7.59  -5.35  -616.446895    2      1      

Converged after 19 iterations.

Dipole moment: (-48.221030, -51.117423, -0.892195) |e|*Ang

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

Kinetic:       +671.382668
Potential:     -829.932836
External:        +0.000000
XC:            -489.248537
Entropy (-ST):   -0.513156
Local:          +31.608389
--------------------------
Free energy:   -616.703472
Extrapolated:  -616.446895

Fermi level: -7.57884

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.75229    0.18889
  0   295     -7.63021    0.13904
  0   296     -7.45138    0.04855
  0   297     -6.42742    0.00000

  1   294     -7.74242    0.37199
  1   295     -7.70441    0.34591
  1   296     -7.50809    0.14674
  1   297     -6.19962    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98072
  1 Ti   -0.00010    0.00529   -3.01734
  2 Ti    0.00008   -0.00125    3.23927
  3 O    -2.34007   -0.00032   -1.01855
  4 O     2.33982   -0.00032   -1.01851
  5 O    -0.00014   -0.00496    0.67358
  6 O    -0.00034    0.00384   -1.94725
  7 Ti    0.00361    0.00158    2.35783
  8 Ti   -0.00221    0.08484   -0.26990
  9 O    -0.65996    0.00322   -0.08185
 10 O     0.65394    0.01007   -0.09327
 11 O    -0.01024    0.02158   -1.24303
 12 O     0.00034    0.00140    0.00686
 13 Ti   -0.00253    0.00588   -0.01857
 14 Ti    0.00027   -0.02095    0.03924
 15 O    -0.00353   -0.03326    0.00117
 16 O     0.00856   -0.02234   -0.00847
 17 O     0.01199    0.00110    0.01853
 18 O     0.01127   -0.01765   -0.02025
 19 Ti    0.00703    0.02960    0.01638
 20 Ti   -0.03335    0.01972   -0.29309
 21 O    -0.04197    0.03908    0.06690
 22 O     0.04423    0.04425    0.04740
 23 O    -0.01600   -0.00992   -0.00210
 24 O     0.00001    0.00206    1.98000
 25 Ti   -0.00000   -0.00672   -3.00377
 26 Ti    0.00010   -0.00027    3.23766
 27 O    -2.33945    0.00081   -1.01800
 28 O     2.33919    0.00086   -1.01803
 29 O    -0.00079    0.00862    0.68350
 30 O    -0.00033    0.00404   -1.94594
 31 Ti    0.00229    0.01317    2.37915
 32 Ti   -0.00425   -0.02398   -0.25633
 33 O    -0.70170    0.02511   -0.05185
 34 O     0.69823    0.02191   -0.05865
 35 O    -0.01108    0.03636   -1.23727
 36 O     0.00083   -0.01322    0.01010
 37 Ti    0.00082   -0.00152   -0.01315
 38 Ti   -0.00018   -0.01004   -0.00973
 39 O     0.00754    0.00235    0.00292
 40 O     0.00311    0.00613    0.00308
 41 O    -0.00555   -0.00220    0.02128
 42 O     0.00134    0.00790   -0.00216
 43 Ti    0.03111   -0.04081   -0.00822
 44 Ti   -0.02534    0.30656   -0.97330
 45 O    -0.03778   -0.08098    0.24787
 46 O     0.05226   -0.08988    0.15499
 47 O    -0.03315    0.00944    0.00392
 48 O     0.00007   -0.00053    1.98232
 49 Ti   -0.00014   -0.00077   -3.01034
 50 Ti    0.00012    0.00219    3.23890
 51 O    -2.33895   -0.00037   -1.01777
 52 O     2.33866   -0.00032   -1.01769
 53 O    -0.00134    0.01590    0.69836
 54 O    -0.00040   -0.00041   -1.94682
 55 Ti    0.00563   -0.00875    2.37886
 56 Ti   -0.00538   -0.05412   -0.30224
 57 O    -0.71025    0.02976   -0.04036
 58 O     0.70345    0.02700   -0.05502
 59 O    -0.00857    0.04703   -1.24660
 60 O     0.00581   -0.00999    0.00345
 61 Ti   -0.00061   -0.01877   -0.03191
 62 Ti   -0.00493    0.01093   -0.02177
 63 O    -0.00372   -0.01000    0.00983
 64 O     0.00623    0.00694   -0.00223
 65 O     0.00977   -0.01152    0.01943
 66 O     0.00761   -0.00953   -0.00783
 67 Ti   -0.04470    0.01851    0.03706
 68 Ti    0.06031   -0.03750    0.05537
 69 O     0.09164    0.06958   -0.20825
 70 O    -0.12947    0.06943   -0.28731
 71 O     0.01214   -0.04161   -0.01827
 72 N    -0.18434   -0.15894    0.14024
 73 N     0.34299    0.00052    0.38099
 74 O     0.00118   -0.19227    0.61597

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.885133    3.554663   26.224425    ( 0.0000,  0.0000,  0.0000)
  73 N      3.805350    4.077115   25.918702    ( 0.0000,  0.0000,  0.0000)
  74 O      3.163420    4.821532   23.573295    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:59:43  -2.63   +inf  -616.479703    4      1      
iter:   2  03:02:25  -3.17  -3.10  -616.470105    3      1      
iter:   3  03:05:07  -3.63  -2.90  -616.465016    3      1      
iter:   4  03:07:48  -3.91  -3.56  -616.460217    3      1      
iter:   5  03:10:31  -4.02  -3.83  -616.458241    3      1      
iter:   6  03:13:13  -4.10  -3.87  -616.463717    4      1      
iter:   7  03:15:55  -4.34  -3.72  -616.461812    3      1      
iter:   8  03:18:37  -4.60  -3.88  -616.458672    3      1      
iter:   9  03:21:19  -4.66  -4.20  -616.460135    3      1      
iter:  10  03:24:02  -5.16  -4.24  -616.459152    3      1      
iter:  11  03:26:44  -5.36  -4.36  -616.459359    3      1      
iter:  12  03:29:26  -5.52  -4.44  -616.459436    3      1      
iter:  13  03:32:08  -5.37  -4.62  -616.459513    3      1      
iter:  14  03:34:50  -5.78  -4.67  -616.459373    3      1      
iter:  15  03:37:26  -6.04  -4.79  -616.459525    2      1      
iter:  16  03:40:00  -6.30  -4.82  -616.459394    2      1      
iter:  17  03:42:35  -6.54  -5.08  -616.459439    2      1      
iter:  18  03:45:09  -6.67  -5.16  -616.459414    2      1      
iter:  19  03:47:44  -6.98  -5.20  -616.459431    2      1      
iter:  20  03:50:18  -7.09  -5.42  -616.459435    2      1      
iter:  21  03:52:52  -7.46  -5.48  -616.459424    2      1      

Converged after 21 iterations.

Dipole moment: (-48.221125, -51.115247, -0.898779) |e|*Ang

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

Kinetic:       +671.784005
Potential:     -830.265065
External:        +0.000000
XC:            -489.330958
Entropy (-ST):   -0.513333
Local:          +31.609260
--------------------------
Free energy:   -616.716091
Extrapolated:  -616.459424

Fermi level: -7.58500

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.75840    0.18887
  0   295     -7.63452    0.13807
  0   296     -7.45677    0.04826
  0   297     -6.43352    0.00000

  1   294     -7.74696    0.37100
  1   295     -7.71014    0.34558
  1   296     -7.51352    0.14602
  1   297     -6.20572    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98044
  1 Ti   -0.00010    0.00528   -3.01728
  2 Ti    0.00008   -0.00124    3.23885
  3 O    -2.33996   -0.00032   -1.01857
  4 O     2.33971   -0.00032   -1.01854
  5 O    -0.00014   -0.00497    0.67343
  6 O    -0.00034    0.00381   -1.94726
  7 Ti    0.00361    0.00171    2.35757
  8 Ti   -0.00220    0.08490   -0.26925
  9 O    -0.65981    0.00322   -0.08196
 10 O     0.65378    0.01007   -0.09338
 11 O    -0.01023    0.02158   -1.24311
 12 O     0.00034    0.00153    0.00589
 13 Ti   -0.00242    0.00482   -0.01645
 14 Ti    0.00019   -0.02125    0.03901
 15 O    -0.00347   -0.03227    0.00105
 16 O     0.00848   -0.02124   -0.00868
 17 O     0.01194    0.00089    0.01574
 18 O     0.01132   -0.01792   -0.02172
 19 Ti    0.00702    0.02573    0.01707
 20 Ti   -0.03243    0.02638   -0.28511
 21 O    -0.04020    0.03977    0.06848
 22 O     0.04270    0.04453    0.04877
 23 O    -0.01579   -0.01090   -0.00002
 24 O     0.00001    0.00206    1.97972
 25 Ti    0.00000   -0.00671   -3.00369
 26 Ti    0.00010   -0.00027    3.23724
 27 O    -2.33934    0.00081   -1.01802
 28 O     2.33908    0.00086   -1.01805
 29 O    -0.00079    0.00862    0.68324
 30 O    -0.00033    0.00407   -1.94596
 31 Ti    0.00229    0.01316    2.37897
 32 Ti   -0.00425   -0.02403   -0.25544
 33 O    -0.70158    0.02509   -0.05195
 34 O     0.69811    0.02189   -0.05875
 35 O    -0.01108    0.03632   -1.23752
 36 O     0.00084   -0.01357    0.00840
 37 Ti    0.00090    0.00004   -0.01109
 38 Ti   -0.00012   -0.00929   -0.00679
 39 O     0.00722    0.00174    0.00290
 40 O     0.00336    0.00546    0.00301
 41 O    -0.00540   -0.00357    0.01615
 42 O     0.00089    0.00646   -0.00575
 43 Ti    0.03046   -0.03392   -0.00418
 44 Ti   -0.02693    0.28095   -0.96637
 45 O    -0.03354   -0.08744    0.23394
 46 O     0.04657   -0.09786    0.14088
 47 O    -0.03322    0.00896    0.00239
 48 O     0.00006   -0.00053    1.98203
 49 Ti   -0.00014   -0.00076   -3.01026
 50 Ti    0.00012    0.00219    3.23846
 51 O    -2.33883   -0.00036   -1.01780
 52 O     2.33855   -0.00032   -1.01772
 53 O    -0.00134    0.01590    0.69820
 54 O    -0.00040   -0.00040   -1.94685
 55 Ti    0.00563   -0.00886    2.37862
 56 Ti   -0.00537   -0.05414   -0.30152
 57 O    -0.71008    0.02979   -0.04050
 58 O     0.70327    0.02703   -0.05516
 59 O    -0.00858    0.04705   -1.24681
 60 O     0.00583   -0.00981    0.00216
 61 Ti   -0.00093   -0.01863   -0.02810
 62 Ti   -0.00486    0.01034   -0.01651
 63 O    -0.00375   -0.01041    0.00954
 64 O     0.00627    0.00656   -0.00248
 65 O     0.01014   -0.01072    0.01514
 66 O     0.00688   -0.00742   -0.01239
 67 Ti   -0.03930    0.01555    0.03828
 68 Ti    0.05494   -0.04709    0.05642
 69 O     0.08619    0.07389   -0.18941
 70 O    -0.12109    0.07563   -0.26804
 71 O     0.01158   -0.03863   -0.01569
 72 N    -0.46495   -0.29228    0.21150
 73 N     0.59694    0.17541    0.29552
 74 O     0.02275   -0.18610    0.59017

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.884411    3.550888   26.230788    ( 0.0000,  0.0000,  0.0000)
  73 N      3.808856    4.073994   25.930340    ( 0.0000,  0.0000,  0.0000)
  74 O      3.164696    4.795963   23.578174    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:59:32  -2.63   +inf  -616.472495    4      1      
iter:   2  04:02:14  -3.27  -3.40  -616.491751    2      1      
iter:   3  04:04:56  -3.67  -3.24  -616.475010    3      1      
iter:   4  04:07:39  -3.90  -3.93  -616.475669    3      1      
iter:   5  04:10:21  -3.93  -3.92  -616.475435    3      1      
iter:   6  04:13:03  -3.99  -4.09  -616.474280    3      1      
iter:   7  04:15:45  -4.41  -4.17  -616.474801    2      1      
iter:   8  04:18:27  -4.64  -4.34  -616.474749    3      1      
iter:   9  04:21:09  -5.02  -4.39  -616.474899    2      1      
iter:  10  04:23:51  -5.14  -4.58  -616.474875    3      1      
iter:  11  04:26:34  -5.32  -4.64  -616.475132    2      1      
iter:  12  04:29:17  -5.81  -4.67  -616.474918    2      1      
iter:  13  04:31:59  -5.98  -4.85  -616.474971    2      1      
iter:  14  04:34:35  -6.22  -5.05  -616.474979    2      1      
iter:  15  04:37:09  -6.52  -5.07  -616.474994    2      1      
iter:  16  04:39:44  -6.57  -5.11  -616.474891    2      1      
iter:  17  04:42:18  -7.05  -5.13  -616.474983    2      1      
iter:  18  04:44:53  -7.33  -5.24  -616.474917    2      1      
iter:  19  04:47:27  -7.62  -5.23  -616.474923    2      1      

Converged after 19 iterations.

Dipole moment: (-48.221367, -51.112498, -0.906450) |e|*Ang

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

Kinetic:       +671.343877
Potential:     -829.929952
External:        +0.000000
XC:            -489.241310
Entropy (-ST):   -0.513749
Local:          +31.609338
--------------------------
Free energy:   -616.731798
Extrapolated:  -616.474923

Fermi level: -7.59212

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.76537    0.18883
  0   295     -7.64027    0.13736
  0   296     -7.46343    0.04808
  0   297     -6.44057    0.00000

  1   294     -7.75273    0.37017
  1   295     -7.71711    0.34546
  1   296     -7.52024    0.14563
  1   297     -6.21277    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98061
  1 Ti   -0.00010    0.00524   -3.01734
  2 Ti    0.00008   -0.00124    3.23872
  3 O    -2.33994   -0.00032   -1.01857
  4 O     2.33969   -0.00032   -1.01853
  5 O    -0.00014   -0.00496    0.67321
  6 O    -0.00034    0.00379   -1.94727
  7 Ti    0.00361    0.00181    2.35789
  8 Ti   -0.00220    0.08502   -0.26843
  9 O    -0.65964    0.00323   -0.08192
 10 O     0.65362    0.01008   -0.09333
 11 O    -0.01022    0.02162   -1.24300
 12 O     0.00034    0.00166    0.00509
 13 Ti   -0.00231    0.00414   -0.01530
 14 Ti    0.00011   -0.02131    0.03770
 15 O    -0.00341   -0.03124    0.00057
 16 O     0.00842   -0.02009   -0.00927
 17 O     0.01190    0.00091    0.01429
 18 O     0.01135   -0.01791   -0.02228
 19 Ti    0.00705    0.02249    0.01701
 20 Ti   -0.03148    0.03090   -0.27941
 21 O    -0.03910    0.04046    0.06837
 22 O     0.04175    0.04481    0.04852
 23 O    -0.01546   -0.01123   -0.00162
 24 O     0.00001    0.00206    1.97988
 25 Ti    0.00000   -0.00670   -3.00373
 26 Ti    0.00010   -0.00027    3.23712
 27 O    -2.33932    0.00081   -1.01801
 28 O     2.33906    0.00086   -1.01804
 29 O    -0.00079    0.00862    0.68294
 30 O    -0.00033    0.00408   -1.94598
 31 Ti    0.00230    0.01319    2.37946
 32 Ti   -0.00424   -0.02413   -0.25440
 33 O    -0.70144    0.02508   -0.05184
 34 O     0.69797    0.02188   -0.05864
 35 O    -0.01108    0.03625   -1.23752
 36 O     0.00085   -0.01387    0.00707
 37 Ti    0.00097    0.00127   -0.01025
 38 Ti   -0.00005   -0.00878   -0.00512
 39 O     0.00696    0.00116    0.00252
 40 O     0.00356    0.00482    0.00260
 41 O    -0.00521   -0.00498    0.01231
 42 O     0.00047    0.00504   -0.00832
 43 Ti    0.02987   -0.02744   -0.00078
 44 Ti   -0.02969    0.25717   -0.92703
 45 O    -0.03153   -0.09023    0.21874
 46 O     0.04289   -0.10234    0.12594
 47 O    -0.03315    0.00838   -0.00233
 48 O     0.00006   -0.00052    1.98218
 49 Ti   -0.00014   -0.00075   -3.01029
 50 Ti    0.00012    0.00218    3.23833
 51 O    -2.33882   -0.00036   -1.01779
 52 O     2.33854   -0.00032   -1.01771
 53 O    -0.00134    0.01590    0.69798
 54 O    -0.00040   -0.00040   -1.94687
 55 Ti    0.00562   -0.00899    2.37897
 56 Ti   -0.00537   -0.05417   -0.30072
 57 O    -0.70990    0.02979   -0.04046
 58 O     0.70308    0.02703   -0.05511
 59 O    -0.00858    0.04705   -1.24680
 60 O     0.00583   -0.00970    0.00098
 61 Ti   -0.00125   -0.01860   -0.02557
 62 Ti   -0.00480    0.00979   -0.01266
 63 O    -0.00369   -0.01091    0.00886
 64 O     0.00623    0.00608   -0.00313
 65 O     0.01050   -0.01008    0.01242
 66 O     0.00618   -0.00567   -0.01626
 67 Ti   -0.03417    0.01263    0.03834
 68 Ti    0.04986   -0.05375    0.05442
 69 O     0.07883    0.07463   -0.17105
 70 O    -0.11056    0.07764   -0.24827
 71 O     0.01096   -0.03617   -0.01709
 72 N    -0.15165   -0.14543    0.13601
 73 N     0.32484    0.03596    0.40073
 74 O     0.02957   -0.17861    0.52488

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.885193    3.547541   26.237140    ( 0.0000,  0.0000,  0.0000)
  73 N      3.811322    4.070387   25.943027    ( 0.0000,  0.0000,  0.0000)
  74 O      3.166212    4.770106   23.582944    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:54:11  -2.62   +inf  -616.489166    4      1      
iter:   2  04:56:53  -3.32  -3.58  -616.483534    3      1      
iter:   3  04:59:35  -3.67  -3.42  -616.488654    3      1      
iter:   4  05:02:16  -3.90  -3.89  -616.488201    3      1      
iter:   5  05:04:59  -4.00  -4.00  -616.488695    3      1      
iter:   6  05:07:41  -4.12  -4.06  -616.488335    3      1      
iter:   7  05:10:23  -4.28  -4.28  -616.487944    3      1      
iter:   8  05:13:06  -4.75  -4.38  -616.488071    2      1      
iter:   9  05:15:48  -5.10  -4.44  -616.488129    2      1      
iter:  10  05:18:30  -5.18  -4.58  -616.488508    2      1      
iter:  11  05:21:12  -5.63  -4.59  -616.487940    2      1      
iter:  12  05:23:54  -5.70  -4.54  -616.488336    3      1      
iter:  13  05:26:37  -5.75  -4.85  -616.488266    2      1      
iter:  14  05:29:19  -6.30  -4.93  -616.488275    2      1      
iter:  15  05:32:01  -6.43  -5.08  -616.488267    2      1      
iter:  16  05:34:45  -6.54  -5.12  -616.488279    2      1      
iter:  17  05:37:28  -6.68  -5.31  -616.488243    2      1      
iter:  18  05:40:10  -7.31  -5.27  -616.488312    2      1      
iter:  19  05:42:52  -7.49  -5.40  -616.488272    2      1      

Converged after 19 iterations.

Dipole moment: (-48.221612, -51.110207, -0.912565) |e|*Ang

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

Kinetic:       +671.325690
Potential:     -829.928632
External:        +0.000000
XC:            -489.238231
Entropy (-ST):   -0.514042
Local:          +31.609922
--------------------------
Free energy:   -616.745293
Extrapolated:  -616.488272

Fermi level: -7.59778

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.77105    0.18883
  0   295     -7.64474    0.13673
  0   296     -7.46865    0.04792
  0   297     -6.44615    0.00000

  1   294     -7.75716    0.36940
  1   295     -7.72263    0.34535
  1   296     -7.52549    0.14522
  1   297     -6.21835    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98073
  1 Ti   -0.00010    0.00524   -3.01715
  2 Ti    0.00008   -0.00124    3.23856
  3 O    -2.33988   -0.00032   -1.01846
  4 O     2.33962   -0.00032   -1.01843
  5 O    -0.00014   -0.00496    0.67314
  6 O    -0.00034    0.00379   -1.94727
  7 Ti    0.00361    0.00183    2.35751
  8 Ti   -0.00220    0.08496   -0.26832
  9 O    -0.65954    0.00322   -0.08201
 10 O     0.65351    0.01007   -0.09342
 11 O    -0.01022    0.02161   -1.24316
 12 O     0.00033    0.00170    0.00432
 13 Ti   -0.00219    0.00255   -0.01395
 14 Ti    0.00003   -0.02207    0.03680
 15 O    -0.00329   -0.03028    0.00042
 16 O     0.00829   -0.01901   -0.00950
 17 O     0.01182    0.00091    0.01291
 18 O     0.01143   -0.01790   -0.02295
 19 Ti    0.00698    0.01874    0.01757
 20 Ti   -0.03033    0.03504   -0.27272
 21 O    -0.03822    0.04106    0.06930
 22 O     0.04104    0.04509    0.04928
 23 O    -0.01517   -0.01129   -0.00037
 24 O     0.00001    0.00205    1.98000
 25 Ti    0.00000   -0.00670   -3.00354
 26 Ti    0.00010   -0.00027    3.23696
 27 O    -2.33925    0.00081   -1.01791
 28 O     2.33899    0.00085   -1.01794
 29 O    -0.00079    0.00861    0.68278
 30 O    -0.00033    0.00407   -1.94598
 31 Ti    0.00230    0.01318    2.37897
 32 Ti   -0.00424   -0.02403   -0.25400
 33 O    -0.70135    0.02506   -0.05202
 34 O     0.69788    0.02187   -0.05882
 35 O    -0.01108    0.03624   -1.23778
 36 O     0.00087   -0.01414    0.00584
 37 Ti    0.00105    0.00272   -0.00921
 38 Ti   -0.00001   -0.00735   -0.00279
 39 O     0.00685    0.00059    0.00254
 40 O     0.00363    0.00420    0.00255
 41 O    -0.00502   -0.00631    0.00897
 42 O     0.00002    0.00367   -0.01069
 43 Ti    0.02897   -0.02155    0.00321
 44 Ti   -0.03249    0.23157   -0.87924
 45 O    -0.02968   -0.09265    0.20423
 46 O     0.03929   -0.10627    0.11194
 47 O    -0.03297    0.00784   -0.00383
 48 O     0.00006   -0.00052    1.98228
 49 Ti   -0.00014   -0.00074   -3.01008
 50 Ti    0.00012    0.00219    3.23816
 51 O    -2.33875   -0.00036   -1.01769
 52 O     2.33847   -0.00032   -1.01761
 53 O    -0.00134    0.01592    0.69785
 54 O    -0.00040   -0.00039   -1.94684
 55 Ti    0.00562   -0.00899    2.37867
 56 Ti   -0.00536   -0.05422   -0.30025
 57 O    -0.70978    0.02982   -0.04054
 58 O     0.70296    0.02705   -0.05519
 59 O    -0.00858    0.04705   -1.24702
 60 O     0.00584   -0.00960    0.00010
 61 Ti   -0.00154   -0.01777   -0.02293
 62 Ti   -0.00477    0.00900   -0.00784
 63 O    -0.00355   -0.01138    0.00851
 64 O     0.00611    0.00565   -0.00340
 65 O     0.01087   -0.00952    0.00955
 66 O     0.00548   -0.00404   -0.01969
 67 Ti   -0.02958    0.01076    0.03909
 68 Ti    0.04512   -0.05948    0.05362
 69 O     0.07111    0.07444   -0.15116
 70 O    -0.09945    0.07872   -0.22666
 71 O     0.01020   -0.03406   -0.01540
 72 N    -0.20175   -0.18523    0.17185
 73 N     0.34237    0.02508    0.40582
 74 O    -0.00439   -0.11785    0.52356

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.885476    3.543695   26.244119    ( 0.0000,  0.0000,  0.0000)
  73 N      3.813979    4.066498   25.956221    ( 0.0000,  0.0000,  0.0000)
  74 O      3.167337    4.744984   23.588832    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:57:39  -2.64   +inf  -616.497499    4      1      
iter:   2  06:00:22  -3.33  -3.61  -616.509661    3      1      
iter:   3  06:03:04  -3.70  -3.42  -616.500814    3      1      
iter:   4  06:05:45  -3.92  -3.93  -616.501511    3      1      
iter:   5  06:08:27  -3.98  -4.01  -616.501622    3      1      
iter:   6  06:11:10  -4.00  -4.15  -616.500843    3      1      
iter:   7  06:13:52  -4.51  -4.29  -616.501201    2      1      
iter:   8  06:16:34  -4.80  -4.41  -616.501267    2      1      
iter:   9  06:19:16  -5.05  -4.52  -616.501452    2      1      
iter:  10  06:21:58  -5.20  -4.64  -616.501197    2      1      
iter:  11  06:24:40  -5.26  -4.58  -616.501521    2      1      
iter:  12  06:27:22  -5.78  -4.76  -616.501395    2      1      
iter:  13  06:30:05  -6.02  -4.86  -616.501462    2      1      
iter:  14  06:32:48  -6.20  -4.95  -616.501447    2      1      
iter:  15  06:35:23  -6.47  -5.21  -616.501469    2      1      
iter:  16  06:37:57  -6.41  -5.27  -616.501425    2      1      
iter:  17  06:40:31  -7.05  -5.36  -616.501437    2      1      
iter:  18  06:43:05  -7.40  -5.42  -616.501410    2      1      
iter:  19  06:45:39  -7.52  -5.47  -616.501430    2      1      

Converged after 19 iterations.

Dipole moment: (-48.221997, -51.107485, -0.918717) |e|*Ang

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

Kinetic:       +671.056443
Potential:     -829.726486
External:        +0.000000
XC:            -489.184209
Entropy (-ST):   -0.514516
Local:          +31.610080
--------------------------
Free energy:   -616.758688
Extrapolated:  -616.501430

Fermi level: -7.60353

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.77673    0.18882
  0   295     -7.64984    0.13639
  0   296     -7.47426    0.04787
  0   297     -6.45184    0.00000

  1   294     -7.76202    0.36885
  1   295     -7.72847    0.34543
  1   296     -7.53115    0.14514
  1   297     -6.22404    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98082
  1 Ti   -0.00010    0.00524   -3.01721
  2 Ti    0.00008   -0.00124    3.23827
  3 O    -2.33987   -0.00031   -1.01846
  4 O     2.33961   -0.00032   -1.01843
  5 O    -0.00014   -0.00496    0.67313
  6 O    -0.00035    0.00378   -1.94723
  7 Ti    0.00361    0.00196    2.35749
  8 Ti   -0.00219    0.08499   -0.26805
  9 O    -0.65949    0.00323   -0.08206
 10 O     0.65346    0.01008   -0.09346
 11 O    -0.01022    0.02162   -1.24316
 12 O     0.00032    0.00179    0.00408
 13 Ti   -0.00210    0.00150   -0.01315
 14 Ti   -0.00005   -0.02248    0.03559
 15 O    -0.00311   -0.02925    0.00032
 16 O     0.00810   -0.01788   -0.00968
 17 O     0.01175    0.00111    0.01286
 18 O     0.01150   -0.01760   -0.02271
 19 Ti    0.00695    0.01525    0.01819
 20 Ti   -0.02910    0.03551   -0.26793
 21 O    -0.03825    0.04151    0.06920
 22 O     0.04119    0.04523    0.04905
 23 O    -0.01484   -0.01064   -0.00113
 24 O     0.00001    0.00205    1.98010
 25 Ti    0.00000   -0.00671   -3.00359
 26 Ti    0.00010   -0.00028    3.23666
 27 O    -2.33924    0.00081   -1.01791
 28 O     2.33898    0.00085   -1.01794
 29 O    -0.00079    0.00861    0.68271
 30 O    -0.00033    0.00407   -1.94594
 31 Ti    0.00230    0.01313    2.37896
 32 Ti   -0.00423   -0.02407   -0.25360
 33 O    -0.70132    0.02504   -0.05206
 34 O     0.69785    0.02185   -0.05885
 35 O    -0.01109    0.03618   -1.23789
 36 O     0.00088   -0.01448    0.00534
 37 Ti    0.00114    0.00374   -0.00906
 38 Ti    0.00004   -0.00645   -0.00091
 39 O     0.00687   -0.00005    0.00255
 40 O     0.00356    0.00352    0.00252
 41 O    -0.00486   -0.00773    0.00760
 42 O    -0.00033    0.00236   -0.01228
 43 Ti    0.02801   -0.01699    0.00678
 44 Ti   -0.03787    0.21318   -0.78787
 45 O    -0.03113   -0.08982    0.19087
 46 O     0.03902   -0.10478    0.09900
 47 O    -0.03287    0.00713   -0.00652
 48 O     0.00006   -0.00052    1.98237
 49 Ti   -0.00014   -0.00074   -3.01013
 50 Ti    0.00012    0.00219    3.23785
 51 O    -2.33874   -0.00036   -1.01770
 52 O     2.33846   -0.00032   -1.01761
 53 O    -0.00134    0.01592    0.69779
 54 O    -0.00040   -0.00039   -1.94679
 55 Ti    0.00562   -0.00908    2.37865
 56 Ti   -0.00535   -0.05421   -0.29987
 57 O    -0.70971    0.02983   -0.04062
 58 O     0.70289    0.02706   -0.05526
 59 O    -0.00858    0.04708   -1.24714
 60 O     0.00585   -0.00947   -0.00044
 61 Ti   -0.00183   -0.01712   -0.02116
 62 Ti   -0.00472    0.00844   -0.00376
 63 O    -0.00331   -0.01183    0.00821
 64 O     0.00591    0.00522   -0.00365
 65 O     0.01118   -0.00905    0.00871
 66 O     0.00489   -0.00281   -0.02232
 67 Ti   -0.02537    0.01013    0.03896
 68 Ti    0.04084   -0.06089    0.04965
 69 O     0.06120    0.06968   -0.13170
 70 O    -0.08655    0.07484   -0.20571
 71 O     0.00951   -0.03243   -0.01601
 72 N    -0.14853   -0.14197    0.17082
 73 N     0.27220    0.00350    0.35441
 74 O    -0.01072   -0.09697    0.41554

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.885673    3.539829   26.251870    ( 0.0000,  0.0000,  0.0000)
  73 N      3.816638    4.062492   25.969488    ( 0.0000,  0.0000,  0.0000)
  74 O      3.168557    4.719859   23.595189    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:52:34  -2.66   +inf  -616.509284    3      1      
iter:   2  06:55:16  -3.32  -3.41  -616.530038    3      1      
iter:   3  06:57:58  -3.72  -3.23  -616.512313    3      1      
iter:   4  07:00:40  -3.93  -3.93  -616.512558    2      1      
iter:   5  07:03:21  -4.03  -4.00  -616.514404    3      1      
iter:   6  07:06:03  -4.15  -3.91  -616.512985    2      1      
iter:   7  07:08:46  -4.34  -4.15  -616.512419    3      1      
iter:   8  07:11:28  -4.62  -4.42  -616.512312    2      1      
iter:   9  07:14:10  -5.05  -4.47  -616.512643    2      1      
iter:  10  07:16:52  -5.33  -4.61  -616.512387    2      1      
iter:  11  07:19:34  -5.36  -4.61  -616.512828    1      1      
iter:  12  07:22:16  -5.81  -4.64  -616.512584    2      1      
iter:  13  07:24:59  -5.88  -4.85  -616.512524    2      1      
iter:  14  07:27:40  -6.27  -4.91  -616.512587    2      1      
iter:  15  07:30:15  -6.39  -5.14  -616.512647    2      1      
iter:  16  07:32:49  -6.42  -5.21  -616.512627    2      1      
iter:  17  07:35:23  -7.01  -5.31  -616.512590    2      1      
iter:  18  07:37:58  -7.40  -5.44  -616.512630    2      1      

Converged after 18 iterations.

Dipole moment: (-48.222374, -51.104795, -0.924154) |e|*Ang

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

Kinetic:       +670.677563
Potential:     -829.434138
External:        +0.000000
XC:            -489.108321
Entropy (-ST):   -0.515020
Local:          +31.609776
--------------------------
Free energy:   -616.770140
Extrapolated:  -616.512630

Fermi level: -7.60851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.78175    0.18883
  0   295     -7.65454    0.13624
  0   296     -7.47927    0.04788
  0   297     -6.45687    0.00000

  1   294     -7.76638    0.36846
  1   295     -7.73366    0.34558
  1   296     -7.53621    0.14521
  1   297     -6.22907    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98116
  1 Ti   -0.00010    0.00522   -3.01703
  2 Ti    0.00008   -0.00124    3.23811
  3 O    -2.33987   -0.00032   -1.01833
  4 O     2.33962   -0.00032   -1.01830
  5 O    -0.00014   -0.00496    0.67327
  6 O    -0.00035    0.00377   -1.94719
  7 Ti    0.00361    0.00194    2.35763
  8 Ti   -0.00219    0.08498   -0.26773
  9 O    -0.65945    0.00320   -0.08204
 10 O     0.65342    0.01005   -0.09344
 11 O    -0.01021    0.02164   -1.24319
 12 O     0.00032    0.00190    0.00402
 13 Ti   -0.00202    0.00072   -0.01284
 14 Ti   -0.00013   -0.02283    0.03427
 15 O    -0.00291   -0.02832    0.00024
 16 O     0.00790   -0.01684   -0.00984
 17 O     0.01167    0.00136    0.01365
 18 O     0.01160   -0.01708   -0.02201
 19 Ti    0.00696    0.01186    0.01869
 20 Ti   -0.02777    0.03385   -0.26441
 21 O    -0.03882    0.04204    0.06898
 22 O     0.04186    0.04545    0.04868
 23 O    -0.01447   -0.00965   -0.00239
 24 O     0.00001    0.00205    1.98046
 25 Ti    0.00000   -0.00670   -3.00342
 26 Ti    0.00010   -0.00026    3.23651
 27 O    -2.33924    0.00081   -1.01779
 28 O     2.33898    0.00085   -1.01781
 29 O    -0.00079    0.00862    0.68282
 30 O    -0.00033    0.00409   -1.94591
 31 Ti    0.00230    0.01316    2.37913
 32 Ti   -0.00423   -0.02406   -0.25317
 33 O    -0.70131    0.02506   -0.05204
 34 O     0.69785    0.02187   -0.05883
 35 O    -0.01109    0.03616   -1.23800
 36 O     0.00088   -0.01479    0.00506
 37 Ti    0.00122    0.00450   -0.00950
 38 Ti    0.00008   -0.00563    0.00066
 39 O     0.00697   -0.00060    0.00257
 40 O     0.00343    0.00291    0.00249
 41 O    -0.00473   -0.00900    0.00744
 42 O    -0.00062    0.00101   -0.01324
 43 Ti    0.02695   -0.01285    0.01005
 44 Ti   -0.04412    0.19463   -0.67460
 45 O    -0.03389   -0.08442    0.17784
 46 O     0.04007   -0.10049    0.08663
 47 O    -0.03263    0.00667   -0.00900
 48 O     0.00006   -0.00052    1.98272
 49 Ti   -0.00014   -0.00072   -3.00992
 50 Ti    0.00012    0.00218    3.23770
 51 O    -2.33875   -0.00036   -1.01756
 52 O     2.33847   -0.00031   -1.01747
 53 O    -0.00134    0.01591    0.69792
 54 O    -0.00040   -0.00039   -1.94676
 55 Ti    0.00561   -0.00908    2.37885
 56 Ti   -0.00535   -0.05423   -0.29945
 57 O    -0.70965    0.02985   -0.04059
 58 O     0.70282    0.02707   -0.05523
 59 O    -0.00859    0.04709   -1.24720
 60 O     0.00586   -0.00940   -0.00081
 61 Ti   -0.00210   -0.01652   -0.02002
 62 Ti   -0.00467    0.00786   -0.00030
 63 O    -0.00298   -0.01227    0.00794
 64 O     0.00561    0.00479   -0.00390
 65 O     0.01145   -0.00885    0.00861
 66 O     0.00438   -0.00186   -0.02442
 67 Ti   -0.02128    0.00989    0.03896
 68 Ti    0.03672   -0.06078    0.04562
 69 O     0.04940    0.06199   -0.11126
 70 O    -0.07187    0.06780   -0.18322
 71 O     0.00887   -0.03153   -0.01726
 72 N    -0.08471   -0.09971    0.17114
 73 N     0.21624   -0.02142    0.39224
 74 O     0.03774   -0.05240    0.23697

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.886332    3.536291   26.260449    ( 0.0000,  0.0000,  0.0000)
  73 N      3.818723    4.058254   25.983488    ( 0.0000,  0.0000,  0.0000)
  74 O      3.170950    4.694991   23.601409    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:44:56  -2.65   +inf  -616.518282    4      1      
iter:   2  07:47:38  -3.35  -3.55  -616.533610    3      1      
iter:   3  07:50:20  -3.72  -3.36  -616.522527    3      1      
iter:   4  07:53:02  -3.93  -3.91  -616.522604    3      1      
iter:   5  07:55:44  -4.08  -4.01  -616.524259    3      1      
iter:   6  07:58:25  -4.17  -3.93  -616.523332    3      1      
iter:   7  08:01:07  -4.26  -4.17  -616.522491    3      1      
iter:   8  08:03:49  -4.68  -4.36  -616.522563    2      1      
iter:   9  08:06:31  -5.02  -4.48  -616.522710    2      1      
iter:  10  08:09:14  -5.27  -4.59  -616.522514    2      1      
iter:  11  08:11:56  -5.35  -4.58  -616.522962    2      1      
iter:  12  08:14:37  -5.68  -4.63  -616.522737    3      1      
iter:  13  08:17:19  -5.94  -4.85  -616.522770    2      1      
iter:  14  08:20:02  -6.31  -4.96  -616.522707    2      1      
iter:  15  08:22:44  -6.41  -4.99  -616.522778    2      1      
iter:  16  08:25:27  -6.76  -5.10  -616.522731    2      1      
iter:  17  08:28:09  -6.95  -5.18  -616.522754    2      1      
iter:  18  08:30:45  -6.92  -5.33  -616.522737    2      1      
iter:  19  08:33:19  -6.79  -5.44  -616.522760    2      1      
iter:  20  08:35:53  -7.25  -5.61  -616.522767    2      1      
iter:  21  08:38:28  -7.88  -5.67  -616.522768    2      1      

Converged after 21 iterations.

Dipole moment: (-48.222982, -51.102123, -0.928930) |e|*Ang

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

Kinetic:       +670.451632
Potential:     -829.262539
External:        +0.000000
XC:            -489.063991
Entropy (-ST):   -0.515593
Local:          +31.609927
--------------------------
Free energy:   -616.780564
Extrapolated:  -616.522768

Fermi level: -7.61298

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.78614    0.18880
  0   295     -7.65895    0.13621
  0   296     -7.48387    0.04793
  0   297     -6.46124    0.00000

  1   294     -7.77032    0.36812
  1   295     -7.73849    0.34586
  1   296     -7.54086    0.14539
  1   297     -6.23345    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98109
  1 Ti   -0.00010    0.00521   -3.01718
  2 Ti    0.00008   -0.00124    3.23799
  3 O    -2.33979   -0.00032   -1.01832
  4 O     2.33954   -0.00033   -1.01829
  5 O    -0.00014   -0.00496    0.67327
  6 O    -0.00035    0.00376   -1.94717
  7 Ti    0.00361    0.00210    2.35743
  8 Ti   -0.00219    0.08502   -0.26783
  9 O    -0.65942    0.00320   -0.08208
 10 O     0.65340    0.01006   -0.09348
 11 O    -0.01021    0.02166   -1.24325
 12 O     0.00031    0.00199    0.00397
 13 Ti   -0.00192   -0.00032   -0.01288
 14 Ti   -0.00022   -0.02317    0.03252
 15 O    -0.00268   -0.02734    0.00011
 16 O     0.00767   -0.01576   -0.01003
 17 O     0.01158    0.00178    0.01464
 18 O     0.01171   -0.01645   -0.02113
 19 Ti    0.00688    0.00872    0.01976
 20 Ti   -0.02608    0.03173   -0.26114
 21 O    -0.03961    0.04223    0.06868
 22 O     0.04266    0.04531    0.04831
 23 O    -0.01411   -0.00855   -0.00331
 24 O     0.00001    0.00205    1.98038
 25 Ti    0.00000   -0.00670   -3.00356
 26 Ti    0.00010   -0.00027    3.23638
 27 O    -2.33916    0.00081   -1.01777
 28 O     2.33890    0.00085   -1.01780
 29 O    -0.00079    0.00862    0.68279
 30 O    -0.00033    0.00411   -1.94590
 31 Ti    0.00230    0.01311    2.37896
 32 Ti   -0.00422   -0.02412   -0.25322
 33 O    -0.70131    0.02506   -0.05208
 34 O     0.69785    0.02187   -0.05886
 35 O    -0.01109    0.03612   -1.23817
 36 O     0.00089   -0.01515    0.00491
 37 Ti    0.00132    0.00534   -0.01036
 38 Ti    0.00013   -0.00490    0.00183
 39 O     0.00713   -0.00117    0.00255
 40 O     0.00323    0.00229    0.00243
 41 O    -0.00458   -0.01042    0.00725
 42 O    -0.00089   -0.00040   -0.01404
 43 Ti    0.02546   -0.00985    0.01296
 44 Ti   -0.04929    0.17461   -0.55569
 45 O    -0.03648   -0.07853    0.16442
 46 O     0.04098   -0.09534    0.07508
 47 O    -0.03180    0.00676   -0.01063
 48 O     0.00006   -0.00052    1.98263
 49 Ti   -0.00014   -0.00071   -3.01007
 50 Ti    0.00012    0.00218    3.23756
 51 O    -2.33867   -0.00035   -1.01755
 52 O     2.33839   -0.00031   -1.01747
 53 O    -0.00134    0.01592    0.69788
 54 O    -0.00040   -0.00040   -1.94674
 55 Ti    0.00561   -0.00919    2.37863
 56 Ti   -0.00534   -0.05422   -0.29948
 57 O    -0.70961    0.02984   -0.04066
 58 O     0.70277    0.02707   -0.05530
 59 O    -0.00859    0.04710   -1.24738
 60 O     0.00586   -0.00924   -0.00108
 61 Ti   -0.00239   -0.01569   -0.01947
 62 Ti   -0.00464    0.00741    0.00294
 63 O    -0.00263   -0.01272    0.00765
 64 O     0.00531    0.00437   -0.00412
 65 O     0.01172   -0.00852    0.00873
 66 O     0.00387   -0.00093   -0.02633
 67 Ti   -0.01737    0.01042    0.03992
 68 Ti    0.03275   -0.05931    0.04186
 69 O     0.03744    0.05373   -0.09081
 70 O    -0.05678    0.05990   -0.15962
 71 O     0.00822   -0.03099   -0.01754
 72 N    -0.14384   -0.14769    0.20194
 73 N     0.25377    0.04047    0.36153
 74 O     0.03037   -0.07467    0.14701

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.886548    3.532449   26.269485    ( 0.0000,  0.0000,  0.0000)
  73 N      3.820980    4.054414   25.997259    ( 0.0000,  0.0000,  0.0000)
  74 O      3.173588    4.669865   23.607485    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:45:10  -2.65   +inf  -616.528661    3      1      
iter:   2  08:47:52  -3.32  -3.34  -616.554237    3      1      
iter:   3  08:50:34  -3.72  -3.16  -616.531601    3      1      
iter:   4  08:53:15  -3.93  -3.91  -616.531037    2      1      
iter:   5  08:55:57  -4.10  -3.97  -616.535572    3      1      
iter:   6  08:58:40  -4.23  -3.69  -616.533796    3      1      
iter:   7  09:01:22  -4.25  -3.87  -616.531238    2      1      
iter:   8  09:04:04  -4.52  -4.41  -616.531161    3      1      
iter:   9  09:06:47  -4.98  -4.45  -616.531748    2      1      
iter:  10  09:09:29  -5.18  -4.43  -616.531285    2      1      
iter:  11  09:12:11  -5.54  -4.55  -616.531386    2      1      
iter:  12  09:14:53  -5.40  -4.63  -616.531281    2      1      
iter:  13  09:17:35  -5.87  -4.75  -616.531421    2      1      
iter:  14  09:20:18  -6.12  -4.93  -616.531373    2      1      
iter:  15  09:23:00  -5.95  -4.90  -616.531508    2      1      
iter:  16  09:25:35  -6.53  -5.01  -616.531423    2      1      
iter:  17  09:28:10  -6.21  -5.10  -616.531421    2      1      
iter:  18  09:30:44  -7.00  -5.12  -616.531387    2      1      
iter:  19  09:33:18  -7.09  -5.20  -616.531455    2      1      
iter:  20  09:35:52  -7.74  -5.61  -616.531451    2      1      

Converged after 20 iterations.

Dipole moment: (-48.223712, -51.099227, -0.933522) |e|*Ang

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

Kinetic:       +670.048086
Potential:     -828.948800
External:        +0.000000
XC:            -488.983050
Entropy (-ST):   -0.516171
Local:          +31.610399
--------------------------
Free energy:   -616.789537
Extrapolated:  -616.531451

Fermi level: -7.61731

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79041    0.18879
  0   295     -7.66336    0.13625
  0   296     -7.48840    0.04800
  0   297     -6.46551    0.00000

  1   294     -7.77422    0.36784
  1   295     -7.74324    0.34618
  1   296     -7.54543    0.14563
  1   297     -6.23772    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98105
  1 Ti   -0.00010    0.00520   -3.01715
  2 Ti    0.00008   -0.00124    3.23780
  3 O    -2.33980   -0.00032   -1.01827
  4 O     2.33955   -0.00032   -1.01824
  5 O    -0.00014   -0.00495    0.67339
  6 O    -0.00034    0.00375   -1.94707
  7 Ti    0.00361    0.00210    2.35744
  8 Ti   -0.00218    0.08500   -0.26785
  9 O    -0.65939    0.00319   -0.08203
 10 O     0.65337    0.01005   -0.09343
 11 O    -0.01020    0.02167   -1.24328
 12 O     0.00030    0.00204    0.00412
 13 Ti   -0.00182   -0.00120   -0.01297
 14 Ti   -0.00031   -0.02349    0.03078
 15 O    -0.00250   -0.02643    0.00007
 16 O     0.00749   -0.01477   -0.01016
 17 O     0.01148    0.00219    0.01610
 18 O     0.01183   -0.01572   -0.02001
 19 Ti    0.00683    0.00580    0.02065
 20 Ti   -0.02434    0.02857   -0.25820
 21 O    -0.04061    0.04275    0.06822
 22 O     0.04367    0.04555    0.04777
 23 O    -0.01368   -0.00712   -0.00463
 24 O     0.00001    0.00205    1.98034
 25 Ti    0.00000   -0.00671   -3.00355
 26 Ti    0.00010   -0.00026    3.23620
 27 O    -2.33917    0.00080   -1.01772
 28 O     2.33891    0.00085   -1.01775
 29 O    -0.00079    0.00861    0.68289
 30 O    -0.00033    0.00411   -1.94580
 31 Ti    0.00230    0.01312    2.37899
 32 Ti   -0.00422   -0.02410   -0.25315
 33 O    -0.70131    0.02506   -0.05204
 34 O     0.69785    0.02188   -0.05882
 35 O    -0.01110    0.03610   -1.23818
 36 O     0.00090   -0.01536    0.00497
 37 Ti    0.00141    0.00602   -0.01136
 38 Ti    0.00016   -0.00408    0.00284
 39 O     0.00721   -0.00171    0.00261
 40 O     0.00314    0.00170    0.00244
 41 O    -0.00440   -0.01174    0.00792
 42 O    -0.00115   -0.00168   -0.01444
 43 Ti    0.02390   -0.00735    0.01595
 44 Ti   -0.05373    0.14955   -0.43648
 45 O    -0.03959   -0.07201    0.15102
 46 O     0.04243   -0.08931    0.06392
 47 O    -0.03098    0.00625   -0.01264
 48 O     0.00006   -0.00051    1.98259
 49 Ti   -0.00014   -0.00070   -3.01003
 50 Ti    0.00012    0.00218    3.23737
 51 O    -2.33868   -0.00035   -1.01750
 52 O     2.33840   -0.00031   -1.01741
 53 O    -0.00134    0.01592    0.69800
 54 O    -0.00040   -0.00039   -1.94663
 55 Ti    0.00561   -0.00920    2.37871
 56 Ti   -0.00533   -0.05424   -0.29934
 57 O    -0.70956    0.02986   -0.04059
 58 O     0.70272    0.02708   -0.05523
 59 O    -0.00859    0.04711   -1.24738
 60 O     0.00587   -0.00922   -0.00119
 61 Ti   -0.00265   -0.01491   -0.01913
 62 Ti   -0.00462    0.00685    0.00585
 63 O    -0.00224   -0.01317    0.00737
 64 O     0.00497    0.00395   -0.00433
 65 O     0.01200   -0.00829    0.00927
 66 O     0.00337   -0.00024   -0.02788
 67 Ti   -0.01376    0.01136    0.03962
 68 Ti    0.02899   -0.05676    0.03669
 69 O     0.02606    0.04464   -0.07198
 70 O    -0.04241    0.05126   -0.13773
 71 O     0.00749   -0.03037   -0.01893
 72 N    -0.05470   -0.08240    0.16623
 73 N     0.21097   -0.02626    0.37787
 74 O     0.01474   -0.00586   -0.04243

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.887018    3.529061   26.279493    ( 0.0000,  0.0000,  0.0000)
  73 N      3.822922    4.050109   26.010856    ( 0.0000,  0.0000,  0.0000)
  74 O      3.177084    4.645272   23.613190    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:42:33  -2.65   +inf  -616.536161    4      1      
iter:   2  09:45:15  -3.37  -3.49  -616.553247    3      1      
iter:   3  09:47:57  -3.74  -3.30  -616.539434    3      1      
iter:   4  09:50:39  -3.96  -3.91  -616.539578    3      1      
iter:   5  09:53:21  -4.08  -4.01  -616.541502    3      1      
iter:   6  09:56:04  -4.23  -3.91  -616.540506    3      1      
iter:   7  09:58:45  -4.41  -4.08  -616.539386    3      1      
iter:   8  10:01:27  -4.60  -4.40  -616.539373    3      1      
iter:   9  10:04:09  -5.03  -4.47  -616.539841    2      1      
iter:  10  10:06:51  -5.37  -4.56  -616.539459    2      1      
iter:  11  10:09:34  -5.59  -4.61  -616.539728    2      1      
iter:  12  10:12:17  -5.54  -4.70  -616.539491    3      1      
iter:  13  10:14:59  -5.95  -4.78  -616.539562    3      1      
iter:  14  10:17:34  -6.02  -4.92  -616.539644    2      1      
iter:  15  10:20:08  -6.14  -4.95  -616.539616    2      1      
iter:  16  10:22:42  -6.72  -4.97  -616.539637    2      1      
iter:  17  10:25:16  -6.86  -5.06  -616.539667    2      1      
iter:  18  10:27:50  -6.80  -5.13  -616.539570    2      1      
iter:  19  10:30:25  -6.38  -5.09  -616.539643    2      1      
iter:  20  10:32:59  -7.11  -5.32  -616.539628    2      1      
iter:  21  10:35:33  -7.46  -5.30  -616.539643    2      1      

Converged after 21 iterations.

Dipole moment: (-48.224574, -51.096322, -0.937657) |e|*Ang

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

Kinetic:       +669.751937
Potential:     -828.722914
External:        +0.000000
XC:            -488.922662
Entropy (-ST):   -0.516705
Local:          +31.612349
--------------------------
Free energy:   -616.797995
Extrapolated:  -616.539643

Fermi level: -7.62111

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79419    0.18878
  0   295     -7.66742    0.13639
  0   296     -7.49245    0.04809
  0   297     -6.46934    0.00000

  1   294     -7.77775    0.36767
  1   295     -7.74746    0.34650
  1   296     -7.54952    0.14591
  1   297     -6.24154    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98111
  1 Ti   -0.00010    0.00519   -3.01724
  2 Ti    0.00008   -0.00124    3.23770
  3 O    -2.33973   -0.00032   -1.01820
  4 O     2.33947   -0.00033   -1.01817
  5 O    -0.00014   -0.00495    0.67344
  6 O    -0.00034    0.00374   -1.94707
  7 Ti    0.00360    0.00219    2.35743
  8 Ti   -0.00218    0.08503   -0.26789
  9 O    -0.65940    0.00317   -0.08203
 10 O     0.65338    0.01003   -0.09342
 11 O    -0.01020    0.02168   -1.24338
 12 O     0.00029    0.00208    0.00431
 13 Ti   -0.00173   -0.00177   -0.01323
 14 Ti   -0.00040   -0.02383    0.02908
 15 O    -0.00231   -0.02560    0.00002
 16 O     0.00729   -0.01385   -0.01028
 17 O     0.01136    0.00251    0.01758
 18 O     0.01197   -0.01502   -0.01885
 19 Ti    0.00681    0.00259    0.02123
 20 Ti   -0.02254    0.02460   -0.25573
 21 O    -0.04184    0.04295    0.06780
 22 O     0.04482    0.04545    0.04728
 23 O    -0.01324   -0.00582   -0.00593
 24 O     0.00001    0.00205    1.98040
 25 Ti    0.00000   -0.00671   -3.00365
 26 Ti    0.00010   -0.00026    3.23611
 27 O    -2.33909    0.00081   -1.01765
 28 O     2.33883    0.00085   -1.01768
 29 O    -0.00079    0.00862    0.68296
 30 O    -0.00033    0.00414   -1.94581
 31 Ti    0.00231    0.01310    2.37904
 32 Ti   -0.00421   -0.02417   -0.25320
 33 O    -0.70135    0.02508   -0.05200
 34 O     0.69789    0.02189   -0.05879
 35 O    -0.01111    0.03607   -1.23831
 36 O     0.00089   -0.01560    0.00510
 37 Ti    0.00148    0.00636   -0.01273
 38 Ti    0.00023   -0.00355    0.00354
 39 O     0.00733   -0.00220    0.00260
 40 O     0.00301    0.00115    0.00239
 41 O    -0.00431   -0.01288    0.00868
 42 O    -0.00129   -0.00289   -0.01465
 43 Ti    0.02227   -0.00515    0.01841
 44 Ti   -0.05693    0.12431   -0.32267
 45 O    -0.04251   -0.06495    0.13742
 46 O     0.04387   -0.08246    0.05343
 47 O    -0.02959    0.00649   -0.01364
 48 O     0.00006   -0.00051    1.98265
 49 Ti   -0.00014   -0.00069   -3.01012
 50 Ti    0.00012    0.00218    3.23728
 51 O    -2.33860   -0.00035   -1.01743
 52 O     2.33833   -0.00031   -1.01734
 53 O    -0.00134    0.01591    0.69806
 54 O    -0.00040   -0.00040   -1.94664
 55 Ti    0.00561   -0.00928    2.37864
 56 Ti   -0.00532   -0.05421   -0.29937
 57 O    -0.70954    0.02986   -0.04060
 58 O     0.70270    0.02709   -0.05524
 59 O    -0.00860    0.04712   -1.24750
 60 O     0.00587   -0.00915   -0.00129
 61 Ti   -0.00293   -0.01415   -0.01901
 62 Ti   -0.00458    0.00658    0.00856
 63 O    -0.00180   -0.01359    0.00715
 64 O     0.00459    0.00356   -0.00454
 65 O     0.01220   -0.00816    0.01004
 66 O     0.00298    0.00045   -0.02923
 67 Ti   -0.01023    0.01278    0.03979
 68 Ti    0.02541   -0.05404    0.03219
 69 O     0.01461    0.03555   -0.05330
 70 O    -0.02826    0.04224   -0.11481
 71 O     0.00693   -0.03036   -0.01975
 72 N    -0.04553   -0.07441    0.18599
 73 N     0.21816    0.00099    0.37260
 74 O     0.03107   -0.05614   -0.14714

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.887615    3.525845   26.289859    ( 0.0000,  0.0000,  0.0000)
  73 N      3.824753    4.046049   26.024247    ( 0.0000,  0.0000,  0.0000)
  74 O      3.180979    4.619742   23.618084    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:43:28  -2.63   +inf  -616.542383    4      1      
iter:   2  10:46:12  -3.36  -3.57  -616.555710    3      1      
iter:   3  10:48:54  -3.74  -3.38  -616.545776    3      1      
iter:   4  10:51:36  -3.95  -3.91  -616.546068    3      1      
iter:   5  10:54:21  -4.04  -4.00  -616.547026    3      1      
iter:   6  10:57:13  -4.18  -4.01  -616.546163    3      1      
iter:   7  11:00:04  -4.38  -4.22  -616.545721    3      1      
iter:   8  11:02:53  -4.68  -4.36  -616.545766    3      1      
iter:   9  11:05:45  -5.05  -4.47  -616.546008    2      1      
iter:  10  11:08:37  -5.36  -4.63  -616.545838    2      1      
iter:  11  11:11:29  -5.48  -4.63  -616.546198    2      1      
iter:  12  11:14:21  -5.78  -4.64  -616.545938    2      1      
iter:  13  11:17:12  -6.02  -4.84  -616.545967    2      1      
iter:  14  11:19:54  -6.26  -4.94  -616.546010    2      1      
iter:  15  11:22:33  -6.54  -5.25  -616.546019    2      1      
iter:  16  11:25:13  -6.71  -5.27  -616.546021    2      1      
iter:  17  11:27:54  -7.12  -5.32  -616.546013    2      1      
iter:  18  11:30:34  -7.19  -5.44  -616.546028    2      1      
iter:  19  11:33:13  -7.52  -5.69  -616.545988    2      1      

Converged after 19 iterations.

Dipole moment: (-48.225586, -51.093244, -0.941557) |e|*Ang

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

Kinetic:       +669.512839
Potential:     -828.541872
External:        +0.000000
XC:            -488.872153
Entropy (-ST):   -0.517190
Local:          +31.613794
--------------------------
Free energy:   -616.804582
Extrapolated:  -616.545988

Fermi level: -7.62483

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79781    0.18875
  0   295     -7.67127    0.13646
  0   296     -7.49636    0.04817
  0   297     -6.47290    0.00000

  1   294     -7.78104    0.36740
  1   295     -7.75163    0.34684
  1   296     -7.55347    0.14614
  1   297     -6.24510    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98105
  1 Ti   -0.00010    0.00520   -3.01741
  2 Ti    0.00008   -0.00123    3.23752
  3 O    -2.33965   -0.00032   -1.01828
  4 O     2.33940   -0.00033   -1.01824
  5 O    -0.00015   -0.00494    0.67334
  6 O    -0.00034    0.00374   -1.94707
  7 Ti    0.00360    0.00239    2.35724
  8 Ti   -0.00217    0.08502   -0.26817
  9 O    -0.65940    0.00319   -0.08209
 10 O     0.65339    0.01005   -0.09347
 11 O    -0.01019    0.02171   -1.24338
 12 O     0.00028    0.00209    0.00436
 13 Ti   -0.00160   -0.00309   -0.01365
 14 Ti   -0.00052   -0.02435    0.02653
 15 O    -0.00211   -0.02464   -0.00014
 16 O     0.00709   -0.01280   -0.01050
 17 O     0.01128    0.00304    0.01889
 18 O     0.01207   -0.01426   -0.01780
 19 Ti    0.00658   -0.00073    0.02273
 20 Ti   -0.02037    0.02236   -0.25201
 21 O    -0.04280    0.04320    0.06745
 22 O     0.04567    0.04541    0.04692
 23 O    -0.01287   -0.00441   -0.00672
 24 O     0.00001    0.00205    1.98032
 25 Ti    0.00000   -0.00672   -3.00381
 26 Ti    0.00010   -0.00027    3.23590
 27 O    -2.33901    0.00080   -1.01773
 28 O     2.33875    0.00085   -1.01776
 29 O    -0.00079    0.00861    0.68283
 30 O    -0.00033    0.00414   -1.94581
 31 Ti    0.00231    0.01299    2.37881
 32 Ti   -0.00421   -0.02419   -0.25339
 33 O    -0.70137    0.02507   -0.05208
 34 O     0.69791    0.02189   -0.05886
 35 O    -0.01111    0.03603   -1.23846
 36 O     0.00090   -0.01589    0.00517
 37 Ti    0.00160    0.00729   -0.01393
 38 Ti    0.00022   -0.00239    0.00399
 39 O     0.00746   -0.00274    0.00262
 40 O     0.00286    0.00054    0.00240
 41 O    -0.00408   -0.01433    0.00923
 42 O    -0.00155   -0.00417   -0.01494
 43 Ti    0.02008   -0.00315    0.02162
 44 Ti   -0.05769    0.08969   -0.22518
 45 O    -0.04425   -0.05953    0.12291
 46 O     0.04422   -0.07697    0.04245
 47 O    -0.02815    0.00636   -0.01467
 48 O     0.00006   -0.00051    1.98257
 49 Ti   -0.00015   -0.00069   -3.01031
 50 Ti    0.00012    0.00219    3.23705
 51 O    -2.33852   -0.00035   -1.01751
 52 O     2.33825   -0.00031   -1.01743
 53 O    -0.00134    0.01592    0.69789
 54 O    -0.00040   -0.00040   -1.94663
 55 Ti    0.00561   -0.00935    2.37847
 56 Ti   -0.00531   -0.05419   -0.29945
 57 O    -0.70954    0.02986   -0.04067
 58 O     0.70269    0.02708   -0.05531
 59 O    -0.00859    0.04715   -1.24766
 60 O     0.00588   -0.00905   -0.00137
 61 Ti   -0.00316   -0.01311   -0.01885
 62 Ti   -0.00458    0.00589    0.01129
 63 O    -0.00148   -0.01407    0.00683
 64 O     0.00432    0.00312   -0.00476
 65 O     0.01248   -0.00790    0.01049
 66 O     0.00249    0.00101   -0.03066
 67 Ti   -0.00745    0.01451    0.03963
 68 Ti    0.02228   -0.05116    0.02694
 69 O     0.00477    0.02770   -0.03568
 70 O    -0.01551    0.03464   -0.09322
 71 O     0.00611   -0.02980   -0.02032
 72 N    -0.03198   -0.03185    0.18378
 73 N     0.19597   -0.00883    0.33609
 74 O     0.03109   -0.01392   -0.26281

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.887937    3.523304   26.301941    ( 0.0000,  0.0000,  0.0000)
  73 N      3.826503    4.041868   26.037634    ( 0.0000,  0.0000,  0.0000)
  74 O      3.186395    4.594439   23.622550    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:40:22  -2.62   +inf  -616.548142    4      1      
iter:   2  11:43:18  -3.37  -3.60  -616.559131    3      1      
iter:   3  11:46:11  -3.74  -3.43  -616.550932    3      1      
iter:   4  11:49:04  -3.97  -3.91  -616.551452    3      1      
iter:   5  11:51:55  -4.03  -3.99  -616.551376    3      1      
iter:   6  11:54:47  -4.06  -4.12  -616.550760    3      1      
iter:   7  11:57:40  -4.53  -4.32  -616.551031    2      1      
iter:   8  12:00:31  -4.82  -4.42  -616.551043    2      1      
iter:   9  12:03:25  -5.06  -4.51  -616.551397    2      1      
iter:  10  12:06:18  -5.31  -4.59  -616.551091    2      1      
iter:  11  12:09:10  -5.43  -4.61  -616.551253    2      1      
iter:  12  12:12:01  -5.74  -4.76  -616.551187    2      1      
iter:  13  12:14:53  -5.84  -4.88  -616.551220    2      1      
iter:  14  12:17:34  -6.29  -4.95  -616.551334    2      1      
iter:  15  12:20:14  -6.38  -5.08  -616.551212    2      1      
iter:  16  12:22:54  -6.91  -5.17  -616.551266    2      1      
iter:  17  12:25:34  -7.01  -5.31  -616.551221    2      1      
iter:  18  12:28:15  -7.23  -5.52  -616.551269    2      1      
iter:  19  12:30:54  -7.48  -5.63  -616.551242    2      1      

Converged after 19 iterations.

Dipole moment: (-48.226852, -51.090153, -0.945188) |e|*Ang

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

Kinetic:       +669.236589
Potential:     -828.331670
External:        +0.000000
XC:            -488.815706
Entropy (-ST):   -0.517566
Local:          +31.618329
--------------------------
Free energy:   -616.810025
Extrapolated:  -616.551242

Fermi level: -7.62815

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80118    0.18877
  0   295     -7.67483    0.13658
  0   296     -7.49988    0.04824
  0   297     -6.47627    0.00000

  1   294     -7.78410    0.36724
  1   295     -7.75536    0.34715
  1   296     -7.55702    0.14635
  1   297     -6.24847    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98124
  1 Ti   -0.00010    0.00519   -3.01750
  2 Ti    0.00008   -0.00124    3.23737
  3 O    -2.33965   -0.00033   -1.01824
  4 O     2.33940   -0.00033   -1.01820
  5 O    -0.00015   -0.00495    0.67346
  6 O    -0.00034    0.00373   -1.94706
  7 Ti    0.00359    0.00241    2.35726
  8 Ti   -0.00216    0.08503   -0.26821
  9 O    -0.65942    0.00317   -0.08208
 10 O     0.65341    0.01003   -0.09346
 11 O    -0.01019    0.02173   -1.24338
 12 O     0.00027    0.00218    0.00464
 13 Ti   -0.00149   -0.00386   -0.01386
 14 Ti   -0.00061   -0.02469    0.02473
 15 O    -0.00194   -0.02369   -0.00006
 16 O     0.00691   -0.01176   -0.01051
 17 O     0.01116    0.00350    0.02028
 18 O     0.01223   -0.01346   -0.01634
 19 Ti    0.00644   -0.00377    0.02337
 20 Ti   -0.01826    0.01906   -0.24896
 21 O    -0.04385    0.04344    0.06701
 22 O     0.04652    0.04540    0.04649
 23 O    -0.01247   -0.00286   -0.00802
 24 O     0.00001    0.00205    1.98053
 25 Ti    0.00000   -0.00672   -3.00391
 26 Ti    0.00010   -0.00026    3.23576
 27 O    -2.33902    0.00081   -1.01769
 28 O     2.33876    0.00085   -1.01772
 29 O    -0.00079    0.00863    0.68295
 30 O    -0.00033    0.00415   -1.94579
 31 Ti    0.00231    0.01300    2.37886
 32 Ti   -0.00421   -0.02421   -0.25342
 33 O    -0.70142    0.02509   -0.05206
 34 O     0.69796    0.02191   -0.05884
 35 O    -0.01112    0.03600   -1.23851
 36 O     0.00090   -0.01622    0.00538
 37 Ti    0.00167    0.00783   -0.01506
 38 Ti    0.00027   -0.00175    0.00454
 39 O     0.00761   -0.00325    0.00280
 40 O     0.00273   -0.00004    0.00252
 41 O    -0.00394   -0.01567    0.01036
 42 O    -0.00166   -0.00539   -0.01479
 43 Ti    0.01793   -0.00155    0.02394
 44 Ti   -0.05626    0.05470   -0.13380
 45 O    -0.04558   -0.05394    0.10767
 46 O     0.04443   -0.07086    0.03224
 47 O    -0.02619    0.00618   -0.01559
 48 O     0.00006   -0.00052    1.98276
 49 Ti   -0.00015   -0.00068   -3.01038
 50 Ti    0.00012    0.00218    3.23691
 51 O    -2.33853   -0.00035   -1.01746
 52 O     2.33826   -0.00031   -1.01738
 53 O    -0.00134    0.01591    0.69800
 54 O    -0.00040   -0.00041   -1.94661
 55 Ti    0.00561   -0.00939    2.37850
 56 Ti   -0.00530   -0.05420   -0.29944
 57 O    -0.70954    0.02986   -0.04066
 58 O     0.70268    0.02709   -0.05530
 59 O    -0.00859    0.04716   -1.24774
 60 O     0.00588   -0.00896   -0.00140
 61 Ti   -0.00342   -0.01231   -0.01857
 62 Ti   -0.00456    0.00552    0.01393
 63 O    -0.00116   -0.01456    0.00674
 64 O     0.00408    0.00267   -0.00480
 65 O     0.01268   -0.00769    0.01141
 66 O     0.00213    0.00156   -0.03177
 67 Ti   -0.00457    0.01634    0.03889
 68 Ti    0.01907   -0.04836    0.02169
 69 O    -0.00473    0.01964   -0.01939
 70 O    -0.00330    0.02668   -0.07162
 71 O     0.00543   -0.02934   -0.02132
 72 N    -0.03923   -0.01154    0.21589
 73 N     0.17751   -0.02712    0.38588
 74 O     0.01635    0.00102   -0.36171

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.887912    3.521070   26.315187    ( 0.0000,  0.0000,  0.0000)
  73 N      3.827767    4.037404   26.051485    ( 0.0000,  0.0000,  0.0000)
  74 O      3.192292    4.568669   23.626522    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:42:26  -2.60   +inf  -616.553340    4      1      
iter:   2  12:45:18  -3.35  -3.61  -616.564963    3      1      
iter:   3  12:48:11  -3.72  -3.43  -616.557062    3      1      
iter:   4  12:51:05  -3.96  -3.91  -616.557224    3      1      
iter:   5  12:53:58  -4.02  -3.98  -616.558412    3      1      
iter:   6  12:56:50  -4.11  -3.96  -616.557353    3      1      
iter:   7  12:59:44  -4.25  -4.23  -616.556846    3      1      
iter:   8  13:02:37  -4.68  -4.38  -616.556887    3      1      
iter:   9  13:05:29  -5.06  -4.47  -616.557251    2      1      
iter:  10  13:08:22  -5.27  -4.55  -616.557051    2      1      
iter:  11  13:11:14  -5.31  -4.69  -616.557224    2      1      
iter:  12  13:14:06  -5.75  -4.70  -616.557057    2      1      
iter:  13  13:16:58  -6.01  -4.88  -616.557105    2      1      
iter:  14  13:19:50  -6.27  -4.98  -616.557088    2      1      
iter:  15  13:22:32  -6.47  -5.18  -616.557135    2      1      
iter:  16  13:25:12  -6.23  -5.28  -616.557121    2      1      
iter:  17  13:27:52  -7.03  -5.37  -616.557104    2      1      
iter:  18  13:30:33  -7.20  -5.45  -616.557090    2      1      
iter:  19  13:33:13  -7.53  -5.55  -616.557115    2      1      

Converged after 19 iterations.

Dipole moment: (-48.228252, -51.086941, -0.948459) |e|*Ang

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

Kinetic:       +669.012779
Potential:     -828.160146
External:        +0.000000
XC:            -488.769387
Entropy (-ST):   -0.517903
Local:          +31.618590
--------------------------
Free energy:   -616.816066
Extrapolated:  -616.557115

Fermi level: -7.63116

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80423    0.18878
  0   295     -7.67813    0.13674
  0   296     -7.50312    0.04833
  0   297     -6.47929    0.00000

  1   294     -7.78689    0.36709
  1   295     -7.75879    0.34748
  1   296     -7.56027    0.14659
  1   297     -6.25149    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98146
  1 Ti   -0.00010    0.00518   -3.01748
  2 Ti    0.00008   -0.00124    3.23724
  3 O    -2.33966   -0.00032   -1.01817
  4 O     2.33941   -0.00033   -1.01814
  5 O    -0.00015   -0.00494    0.67361
  6 O    -0.00034    0.00374   -1.94702
  7 Ti    0.00358    0.00248    2.35732
  8 Ti   -0.00216    0.08502   -0.26826
  9 O    -0.65944    0.00318   -0.08203
 10 O     0.65343    0.01004   -0.09340
 11 O    -0.01018    0.02176   -1.24333
 12 O     0.00026    0.00222    0.00498
 13 Ti   -0.00137   -0.00476   -0.01424
 14 Ti   -0.00072   -0.02512    0.02255
 15 O    -0.00180   -0.02274   -0.00006
 16 O     0.00676   -0.01074   -0.01058
 17 O     0.01106    0.00393    0.02180
 18 O     0.01236   -0.01263   -0.01496
 19 Ti    0.00624   -0.00669    0.02447
 20 Ti   -0.01603    0.01593   -0.24560
 21 O    -0.04499    0.04376    0.06668
 22 O     0.04742    0.04548    0.04618
 23 O    -0.01208   -0.00138   -0.00902
 24 O     0.00001    0.00205    1.98076
 25 Ti    0.00001   -0.00672   -3.00389
 26 Ti    0.00010   -0.00026    3.23562
 27 O    -2.33902    0.00081   -1.01762
 28 O     2.33876    0.00085   -1.01765
 29 O    -0.00080    0.00862    0.68310
 30 O    -0.00033    0.00414   -1.94575
 31 Ti    0.00232    0.01297    2.37892
 32 Ti   -0.00420   -0.02423   -0.25344
 33 O    -0.70145    0.02508   -0.05201
 34 O     0.69800    0.02190   -0.05879
 35 O    -0.01112    0.03595   -1.23850
 36 O     0.00090   -0.01652    0.00576
 37 Ti    0.00175    0.00841   -0.01639
 38 Ti    0.00028   -0.00089    0.00479
 39 O     0.00772   -0.00378    0.00291
 40 O     0.00264   -0.00063    0.00261
 41 O    -0.00373   -0.01704    0.01145
 42 O    -0.00182   -0.00660   -0.01457
 43 Ti    0.01555   -0.00049    0.02657
 44 Ti   -0.05339    0.01597   -0.04937
 45 O    -0.04619   -0.04899    0.09169
 46 O     0.04406   -0.06511    0.02196
 47 O    -0.02391    0.00619   -0.01594
 48 O     0.00006   -0.00052    1.98298
 49 Ti   -0.00015   -0.00068   -3.01036
 50 Ti    0.00012    0.00218    3.23677
 51 O    -2.33854   -0.00035   -1.01740
 52 O     2.33827   -0.00031   -1.01732
 53 O    -0.00134    0.01591    0.69810
 54 O    -0.00040   -0.00040   -1.94656
 55 Ti    0.00561   -0.00943    2.37859
 56 Ti   -0.00529   -0.05419   -0.29937
 57 O    -0.70955    0.02985   -0.04061
 58 O     0.70269    0.02708   -0.05525
 59 O    -0.00859    0.04719   -1.24774
 60 O     0.00588   -0.00888   -0.00125
 61 Ti   -0.00364   -0.01139   -0.01857
 62 Ti   -0.00457    0.00503    0.01637
 63 O    -0.00085   -0.01506    0.00655
 64 O     0.00384    0.00221   -0.00494
 65 O     0.01289   -0.00751    0.01223
 66 O     0.00174    0.00204   -0.03279
 67 Ti   -0.00225    0.01861    0.03833
 68 Ti    0.01637   -0.04485    0.01649
 69 O    -0.01375    0.01208   -0.00335
 70 O     0.00818    0.01913   -0.04987
 71 O     0.00472   -0.02908   -0.02197
 72 N    -0.08630   -0.06342    0.18093
 73 N     0.17119   -0.03464    0.40225
 74 O     0.00971    0.09022   -0.46000

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.886606    3.518555   26.330559    ( 0.0000,  0.0000,  0.0000)
  73 N      3.828109    4.032401   26.066094    ( 0.0000,  0.0000,  0.0000)
  74 O      3.200647    4.543608   23.630195    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:40:17  -2.56   +inf  -616.556949    4      1      
iter:   2  13:43:09  -3.31  -3.44  -616.576693    3      1      
iter:   3  13:46:02  -3.69  -3.25  -616.561272    3      1      
iter:   4  13:48:54  -3.94  -3.89  -616.561057    3      1      
iter:   5  13:51:46  -4.08  -3.94  -616.564400    3      1      
iter:   6  13:54:38  -4.09  -3.71  -616.563064    3      1      
iter:   7  13:57:30  -4.07  -3.89  -616.560644    3      1      
iter:   8  14:00:21  -4.48  -4.38  -616.560523    2      1      
iter:   9  14:03:13  -4.92  -4.38  -616.560641    2      1      
iter:  10  14:06:07  -5.21  -4.48  -616.560488    2      1      
iter:  11  14:08:59  -5.06  -4.49  -616.561110    2      1      
iter:  12  14:11:52  -5.50  -4.56  -616.560839    3      1      
iter:  13  14:14:44  -5.80  -4.82  -616.560739    2      1      
iter:  14  14:17:37  -6.12  -4.86  -616.560739    2      1      
iter:  15  14:20:29  -6.14  -4.86  -616.560821    2      1      
iter:  16  14:23:11  -6.41  -5.07  -616.560805    2      1      
iter:  17  14:25:51  -6.46  -5.25  -616.560802    2      1      
iter:  18  14:28:32  -6.88  -5.35  -616.560790    2      1      
iter:  19  14:31:14  -7.33  -5.47  -616.560824    2      1      
iter:  20  14:33:55  -7.59  -5.56  -616.560806    2      1      

Converged after 20 iterations.

Dipole moment: (-48.230101, -51.083770, -0.951550) |e|*Ang

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

Kinetic:       +668.696745
Potential:     -827.912251
External:        +0.000000
XC:            -488.705208
Entropy (-ST):   -0.518272
Local:          +31.619044
--------------------------
Free energy:   -616.819942
Extrapolated:  -616.560806

Fermi level: -7.63407

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80708    0.18876
  0   295     -7.68154    0.13700
  0   296     -7.50631    0.04844
  0   297     -6.48215    0.00000

  1   294     -7.78975    0.36707
  1   295     -7.76218    0.34784
  1   296     -7.56349    0.14690
  1   297     -6.25435    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98141
  1 Ti   -0.00010    0.00518   -3.01744
  2 Ti    0.00008   -0.00124    3.23716
  3 O    -2.33965   -0.00032   -1.01815
  4 O     2.33939   -0.00033   -1.01811
  5 O    -0.00015   -0.00494    0.67372
  6 O    -0.00034    0.00373   -1.94695
  7 Ti    0.00357    0.00252    2.35729
  8 Ti   -0.00215    0.08501   -0.26849
  9 O    -0.65945    0.00315   -0.08203
 10 O     0.65345    0.01002   -0.09340
 11 O    -0.01018    0.02177   -1.24338
 12 O     0.00025    0.00227    0.00532
 13 Ti   -0.00121   -0.00557   -0.01477
 14 Ti   -0.00083   -0.02551    0.02034
 15 O    -0.00166   -0.02192   -0.00003
 16 O     0.00661   -0.00986   -0.01067
 17 O     0.01095    0.00438    0.02348
 18 O     0.01250   -0.01174   -0.01331
 19 Ti    0.00606   -0.00968    0.02501
 20 Ti   -0.01387    0.01183   -0.24318
 21 O    -0.04627    0.04389    0.06597
 22 O     0.04834    0.04537    0.04556
 23 O    -0.01166    0.00017   -0.01044
 24 O     0.00001    0.00205    1.98070
 25 Ti    0.00001   -0.00672   -3.00388
 26 Ti    0.00010   -0.00025    3.23555
 27 O    -2.33901    0.00080   -1.01760
 28 O     2.33874    0.00085   -1.01763
 29 O    -0.00080    0.00863    0.68322
 30 O    -0.00033    0.00416   -1.94568
 31 Ti    0.00232    0.01295    2.37889
 32 Ti   -0.00420   -0.02423   -0.25366
 33 O    -0.70150    0.02510   -0.05200
 34 O     0.69804    0.02192   -0.05878
 35 O    -0.01114    0.03595   -1.23855
 36 O     0.00089   -0.01673    0.00614
 37 Ti    0.00179    0.00889   -0.01795
 38 Ti    0.00032   -0.00017    0.00478
 39 O     0.00783   -0.00418    0.00299
 40 O     0.00257   -0.00113    0.00265
 41 O    -0.00354   -0.01821    0.01299
 42 O    -0.00185   -0.00771   -0.01412
 43 Ti    0.01321    0.00031    0.02832
 44 Ti   -0.04749   -0.02119    0.03165
 45 O    -0.04657   -0.04358    0.07461
 46 O     0.04402   -0.05828    0.01302
 47 O    -0.02065    0.00644   -0.01659
 48 O     0.00006   -0.00051    1.98293
 49 Ti   -0.00015   -0.00067   -3.01033
 50 Ti    0.00012    0.00218    3.23670
 51 O    -2.33852   -0.00035   -1.01738
 52 O     2.33825   -0.00031   -1.01729
 53 O    -0.00135    0.01591    0.69821
 54 O    -0.00039   -0.00041   -1.94649
 55 Ti    0.00561   -0.00945    2.37857
 56 Ti   -0.00528   -0.05420   -0.29951
 57 O    -0.70954    0.02986   -0.04061
 58 O     0.70267    0.02709   -0.05525
 59 O    -0.00859    0.04719   -1.24776
 60 O     0.00588   -0.00886   -0.00115
 61 Ti   -0.00387   -0.01050   -0.01878
 62 Ti   -0.00460    0.00464    0.01846
 63 O    -0.00050   -0.01553    0.00639
 64 O     0.00358    0.00181   -0.00507
 65 O     0.01305   -0.00744    0.01332
 66 O     0.00144    0.00234   -0.03363
 67 Ti   -0.00004    0.02110    0.03738
 68 Ti    0.01383   -0.04130    0.01105
 69 O    -0.02262    0.00411    0.01075
 70 O     0.01937    0.01102   -0.02801
 71 O     0.00415   -0.02902   -0.02330
 72 N    -0.02938   -0.02761    0.15594
 73 N     0.12079   -0.05979    0.38641
 74 O     0.00816    0.15982   -0.54203

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      2.884763    3.518074   26.343760    ( 0.0000,  0.0000,  0.0000)
  73 N      3.826627    4.028796   26.074988    ( 0.0000,  0.0000,  0.0000)
  74 O      3.209987    4.531679   23.631046    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:42:19  -2.91   +inf  -616.563145    4      1      
iter:   2  14:45:11  -3.63  -3.89  -616.562116    3      1      
iter:   3  14:48:03  -4.00  -3.84  -616.564368    3      1      
iter:   4  14:50:56  -4.27  -4.03  -616.564000    2      1      
iter:   5  14:53:49  -4.45  -4.11  -616.564098    3      1      
iter:   6  14:56:42  -4.20  -4.16  -616.563841    3      1      
iter:   7  14:59:34  -4.53  -4.46  -616.563640    3      1      
iter:   8  15:02:26  -5.01  -4.55  -616.563654    2      1      
iter:   9  15:05:18  -5.21  -4.71  -616.563434    2      1      
iter:  10  15:08:10  -5.47  -4.63  -616.563808    3      1      
iter:  11  15:11:02  -5.45  -4.76  -616.563721    2      1      
iter:  12  15:13:54  -5.86  -4.88  -616.563674    2      1      
iter:  13  15:16:48  -6.28  -4.99  -616.563629    2      1      
iter:  14  15:19:40  -6.53  -5.03  -616.563651    2      1      
iter:  15  15:22:33  -6.80  -5.20  -616.563688    2      1      
iter:  16  15:25:15  -7.02  -5.29  -616.563613    2      1      
iter:  17  15:27:56  -7.28  -5.34  -616.563691    2      1      
iter:  18  15:30:38  -7.63  -5.64  -616.563681    2      1      

Converged after 18 iterations.

Dipole moment: (-48.231853, -51.082348, -0.953263) |e|*Ang

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

Kinetic:       +668.653782
Potential:     -827.880469
External:        +0.000000
XC:            -488.696993
Entropy (-ST):   -0.518297
Local:          +31.619149
--------------------------
Free energy:   -616.822829
Extrapolated:  -616.563681

Fermi level: -7.63558

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80862    0.18877
  0   295     -7.68305    0.13700
  0   296     -7.50780    0.04843
  0   297     -6.48368    0.00000

  1   294     -7.79112    0.36697
  1   295     -7.76382    0.34794
  1   296     -7.56498    0.14688
  1   297     -6.25588    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00066    1.98158
  1 Ti   -0.00010    0.00518   -3.01761
  2 Ti    0.00009   -0.00124    3.23716
  3 O    -2.33961   -0.00032   -1.01810
  4 O     2.33936   -0.00033   -1.01806
  5 O    -0.00015   -0.00494    0.67370
  6 O    -0.00034    0.00372   -1.94695
  7 Ti    0.00356    0.00258    2.35733
  8 Ti   -0.00213    0.08502   -0.26850
  9 O    -0.65945    0.00315   -0.08200
 10 O     0.65346    0.01002   -0.09336
 11 O    -0.01017    0.02178   -1.24338
 12 O     0.00025    0.00229    0.00532
 13 Ti   -0.00103   -0.00608   -0.01480
 14 Ti   -0.00097   -0.02578    0.01928
 15 O    -0.00164   -0.02153    0.00004
 16 O     0.00656   -0.00945   -0.01068
 17 O     0.01094    0.00452    0.02376
 18 O     0.01247   -0.01142   -0.01291
 19 Ti    0.00571   -0.01132    0.02534
 20 Ti   -0.01241    0.01149   -0.24134
 21 O    -0.04656    0.04392    0.06596
 22 O     0.04821    0.04525    0.04562
 23 O    -0.01155    0.00049   -0.01082
 24 O     0.00001    0.00205    1.98088
 25 Ti    0.00001   -0.00673   -3.00403
 26 Ti    0.00010   -0.00026    3.23554
 27 O    -2.33897    0.00080   -1.01755
 28 O     2.33871    0.00085   -1.01758
 29 O    -0.00080    0.00863    0.68320
 30 O    -0.00032    0.00416   -1.94568
 31 Ti    0.00232    0.01294    2.37893
 32 Ti   -0.00419   -0.02424   -0.25364
 33 O    -0.70152    0.02511   -0.05197
 34 O     0.69806    0.02192   -0.05876
 35 O    -0.01115    0.03594   -1.23852
 36 O     0.00089   -0.01685    0.00610
 37 Ti    0.00181    0.00930   -0.01834
 38 Ti    0.00031    0.00029    0.00475
 39 O     0.00784   -0.00432    0.00309
 40 O     0.00260   -0.00135    0.00275
 41 O    -0.00330   -0.01875    0.01292
 42 O    -0.00196   -0.00821   -0.01407
 43 Ti    0.01136    0.00105    0.02923
 44 Ti   -0.03662   -0.03990    0.04804
 45 O    -0.04428   -0.04410    0.06320
 46 O     0.04237   -0.05707    0.01067
 47 O    -0.01696    0.00690   -0.01657
 48 O     0.00006   -0.00051    1.98310
 49 Ti   -0.00015   -0.00067   -3.01049
 50 Ti    0.00012    0.00218    3.23668
 51 O    -2.33849   -0.00035   -1.01733
 52 O     2.33822   -0.00031   -1.01724
 53 O    -0.00135    0.01591    0.69819
 54 O    -0.00039   -0.00041   -1.94649
 55 Ti    0.00561   -0.00949    2.37861
 56 Ti   -0.00526   -0.05421   -0.29946
 57 O    -0.70954    0.02987   -0.04056
 58 O     0.70267    0.02709   -0.05521
 59 O    -0.00859    0.04720   -1.24776
 60 O     0.00588   -0.00886   -0.00121
 61 Ti   -0.00399   -0.01010   -0.01847
 62 Ti   -0.00469    0.00441    0.01968
 63 O    -0.00035   -0.01581    0.00639
 64 O     0.00351    0.00161   -0.00503
 65 O     0.01318   -0.00735    0.01319
 66 O     0.00121    0.00262   -0.03424
 67 Ti    0.00057    0.02202    0.03749
 68 Ti    0.01276   -0.04131    0.00972
 69 O    -0.02490    0.00288    0.01477
 70 O     0.02339    0.00927   -0.01540
 71 O     0.00378   -0.02893   -0.02301
 72 N    -0.01039    0.00713    0.08827
 73 N     0.13839   -0.02499    0.39792
 74 O    -0.00149    0.16481   -0.55477

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      2.881048    3.518881   26.370646    ( 0.0000,  0.0000,  0.0000)
  73 N      3.822347    4.021820   26.093138    ( 0.0000,  0.0000,  0.0000)
  74 O      3.231589    4.508110   23.631900    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:38:14  -2.28   +inf  -616.577520    5      1      
iter:   2  15:41:08  -2.94  -3.17  -616.572552    3      1      
iter:   3  15:44:00  -3.36  -3.00  -616.574547    3      1      
iter:   4  15:46:52  -3.64  -3.51  -616.570295    2      1      
iter:   5  15:49:45  -3.78  -3.73  -616.568542    3      1      
iter:   6  15:52:38  -3.60  -3.81  -616.571687    4      1      
iter:   7  15:55:29  -3.88  -3.77  -616.569855    3      1      
iter:   8  15:58:21  -4.31  -3.95  -616.568507    3      1      
iter:   9  16:01:14  -4.41  -4.17  -616.568651    3      1      
iter:  10  16:04:06  -4.67  -4.33  -616.568457    3      1      
iter:  11  16:06:57  -4.81  -4.37  -616.568688    2      1      
iter:  12  16:09:49  -5.33  -4.46  -616.568474    3      1      
iter:  13  16:12:42  -5.62  -4.51  -616.568706    3      1      
iter:  14  16:15:34  -5.73  -4.66  -616.568577    3      1      
iter:  15  16:18:26  -5.95  -4.72  -616.568775    3      1      
iter:  16  16:21:07  -6.18  -4.81  -616.568769    2      1      
iter:  17  16:23:48  -6.47  -4.93  -616.568657    2      1      
iter:  18  16:26:28  -6.90  -5.06  -616.568735    2      1      
iter:  19  16:29:08  -6.42  -5.06  -616.568625    3      1      
iter:  20  16:31:49  -7.07  -5.27  -616.568677    2      1      
iter:  21  16:34:29  -7.42  -5.38  -616.568661    2      1      

Converged after 21 iterations.

Dipole moment: (-48.236168, -51.079371, -0.956581) |e|*Ang

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

Kinetic:       +668.884893
Potential:     -828.068934
External:        +0.000000
XC:            -488.744618
Entropy (-ST):   -0.518313
Local:          +31.619154
--------------------------
Free energy:   -616.827818
Extrapolated:  -616.568661

Fermi level: -7.63876

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.81178    0.18876
  0   295     -7.68621    0.13699
  0   296     -7.51089    0.04839
  0   297     -6.48684    0.00000

  1   294     -7.79403    0.36680
  1   295     -7.76721    0.34810
  1   296     -7.56807    0.14679
  1   297     -6.25904    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00066    1.98139
  1 Ti   -0.00010    0.00517   -3.01773
  2 Ti    0.00009   -0.00125    3.23671
  3 O    -2.33952   -0.00033   -1.01817
  4 O     2.33927   -0.00034   -1.01814
  5 O    -0.00016   -0.00494    0.67371
  6 O    -0.00034    0.00371   -1.94698
  7 Ti    0.00353    0.00259    2.35731
  8 Ti   -0.00211    0.08502   -0.26846
  9 O    -0.65946    0.00310   -0.08204
 10 O     0.65348    0.00997   -0.09337
 11 O    -0.01015    0.02179   -1.24338
 12 O     0.00023    0.00235    0.00540
 13 Ti   -0.00067   -0.00680   -0.01479
 14 Ti   -0.00115   -0.02615    0.01749
 15 O    -0.00164   -0.02070    0.00015
 16 O     0.00653   -0.00858   -0.01081
 17 O     0.01091    0.00478    0.02376
 18 O     0.01249   -0.01083   -0.01191
 19 Ti    0.00500   -0.01380    0.02622
 20 Ti   -0.01022    0.01182   -0.23629
 21 O    -0.04705    0.04412    0.06602
 22 O     0.04764    0.04521    0.04597
 23 O    -0.01137    0.00123   -0.01049
 24 O     0.00001    0.00205    1.98070
 25 Ti    0.00001   -0.00672   -3.00417
 26 Ti    0.00010   -0.00025    3.23511
 27 O    -2.33888    0.00081   -1.01763
 28 O     2.33862    0.00085   -1.01765
 29 O    -0.00081    0.00864    0.68320
 30 O    -0.00032    0.00420   -1.94572
 31 Ti    0.00233    0.01294    2.37891
 32 Ti   -0.00419   -0.02425   -0.25359
 33 O    -0.70157    0.02514   -0.05201
 34 O     0.69810    0.02195   -0.05879
 35 O    -0.01116    0.03593   -1.23857
 36 O     0.00088   -0.01711    0.00607
 37 Ti    0.00167    0.00993   -0.01890
 38 Ti    0.00040    0.00087    0.00466
 39 O     0.00783   -0.00463    0.00319
 40 O     0.00276   -0.00186    0.00286
 41 O    -0.00284   -0.02005    0.01284
 42 O    -0.00208   -0.00930   -0.01423
 43 Ti    0.00800    0.00218    0.03167
 44 Ti   -0.01109   -0.07997    0.06459
 45 O    -0.03882   -0.04630    0.03890
 46 O     0.03913   -0.05554    0.00740
 47 O    -0.00895    0.00697   -0.01575
 48 O     0.00006   -0.00052    1.98292
 49 Ti   -0.00015   -0.00067   -3.01060
 50 Ti    0.00012    0.00217    3.23625
 51 O    -2.33840   -0.00035   -1.01740
 52 O     2.33813   -0.00030   -1.01731
 53 O    -0.00135    0.01591    0.69819
 54 O    -0.00039   -0.00043   -1.94652
 55 Ti    0.00562   -0.00951    2.37859
 56 Ti   -0.00524   -0.05421   -0.29939
 57 O    -0.70953    0.02988   -0.04058
 58 O     0.70265    0.02711   -0.05522
 59 O    -0.00857    0.04720   -1.24783
 60 O     0.00586   -0.00879   -0.00134
 61 Ti   -0.00429   -0.00948   -0.01793
 62 Ti   -0.00482    0.00414    0.02179
 63 O    -0.00023   -0.01635    0.00624
 64 O     0.00357    0.00125   -0.00511
 65 O     0.01336   -0.00701    0.01280
 66 O     0.00086    0.00326   -0.03570
 67 Ti    0.00131    0.02357    0.03694
 68 Ti    0.01078   -0.04111    0.00671
 69 O    -0.02766    0.00192    0.01971
 70 O     0.02917    0.00762    0.00869
 71 O     0.00299   -0.02788   -0.02237
 72 N    -0.25794   -0.16340    0.20323
 73 N     0.36348    0.09335    0.34037
 74 O    -0.05821    0.17692   -0.55275

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      2.875216    3.519777   26.399348    ( 0.0000,  0.0000,  0.0000)
  73 N      3.817603    4.015198   26.109437    ( 0.0000,  0.0000,  0.0000)
  74 O      3.255120    4.487577   23.632073    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:42:37  -2.28   +inf  -616.568209    4      1      
iter:   2  16:45:30  -2.98  -3.68  -616.572020    3      1      
iter:   3  16:48:22  -3.34  -3.78  -616.573929    3      1      
iter:   4  16:51:15  -3.61  -3.78  -616.573416    2      1      
iter:   5  16:54:07  -3.76  -3.84  -616.574254    3      1      
iter:   6  16:56:59  -3.56  -3.85  -616.572871    3      1      
iter:   7  16:59:52  -3.79  -4.26  -616.573048    3      1      
iter:   8  17:02:44  -4.29  -4.28  -616.573079    3      1      
iter:   9  17:05:37  -3.49  -4.29  -616.574081    3      1      
iter:  10  17:08:28  -4.40  -3.99  -616.573333    3      1      
iter:  11  17:11:19  -3.94  -4.16  -616.572711    3      1      
iter:  12  17:14:11  -4.86  -4.32  -616.572913    2      1      
iter:  13  17:17:03  -3.53  -4.32  -616.574272    3      1      
iter:  14  17:19:54  -4.10  -4.08  -616.574380    2      1      
iter:  15  17:22:46  -4.89  -4.07  -616.574048    3      1      
iter:  16  17:25:38  -5.35  -4.09  -616.573822    2      1      
iter:  17  17:28:30  -4.79  -4.11  -616.573149    3      1      
iter:  18  17:31:21  -3.86  -4.18  -616.572446    3      1      
iter:  19  17:34:13  -4.28  -4.20  -616.572928    3      1      
iter:  20  17:36:54  -4.34  -4.46  -616.572891    3      1      
iter:  21  17:39:35  -5.19  -4.52  -616.573282    2      1      
iter:  22  17:42:15  -5.68  -4.63  -616.573025    3      1      
iter:  23  17:44:56  -6.05  -4.91  -616.573035    2      1      
iter:  24  17:47:37  -6.42  -4.96  -616.573094    2      1      
iter:  25  17:50:18  -6.47  -5.01  -616.573025    2      1      
iter:  26  17:53:00  -6.73  -5.25  -616.573056    2      1      
iter:  27  17:55:42  -6.98  -5.30  -616.572998    2      1      
iter:  28  17:58:23  -6.93  -5.34  -616.573063    2      1      
iter:  29  18:01:04  -7.57  -5.44  -616.573054    2      1      

Converged after 29 iterations.

Dipole moment: (-48.240559, -51.076632, -0.959764) |e|*Ang

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

Kinetic:       +668.721112
Potential:     -827.942563
External:        +0.000000
XC:            -488.710455
Entropy (-ST):   -0.518303
Local:          +31.618004
--------------------------
Free energy:   -616.832206
Extrapolated:  -616.573054

Fermi level: -7.64153

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.81457    0.18877
  0   295     -7.68906    0.13703
  0   296     -7.51363    0.04838
  0   297     -6.48960    0.00000

  1   294     -7.79668    0.36673
  1   295     -7.77017    0.34824
  1   296     -7.57081    0.14676
  1   297     -6.26180    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00066    1.98204
  1 Ti   -0.00009    0.00517   -3.01750
  2 Ti    0.00009   -0.00124    3.23722
  3 O    -2.33956   -0.00033   -1.01795
  4 O     2.33930   -0.00033   -1.01792
  5 O    -0.00016   -0.00494    0.67371
  6 O    -0.00034    0.00372   -1.94699
  7 Ti    0.00350    0.00273    2.35717
  8 Ti   -0.00208    0.08505   -0.26864
  9 O    -0.65946    0.00313   -0.08208
 10 O     0.65349    0.01001   -0.09340
 11 O    -0.01014    0.02181   -1.24342
 12 O     0.00022    0.00241    0.00546
 13 Ti   -0.00023   -0.00748   -0.01478
 14 Ti   -0.00138   -0.02649    0.01571
 15 O    -0.00160   -0.01998    0.00024
 16 O     0.00645   -0.00787   -0.01092
 17 O     0.01095    0.00502    0.02419
 18 O     0.01234   -0.01024   -0.01097
 19 Ti    0.00430   -0.01638    0.02566
 20 Ti   -0.00880    0.01168   -0.23368
 21 O    -0.04774    0.04409    0.06515
 22 O     0.04711    0.04515    0.04553
 23 O    -0.01104    0.00191   -0.01206
 24 O     0.00001    0.00205    1.98134
 25 Ti    0.00001   -0.00673   -3.00393
 26 Ti    0.00010   -0.00026    3.23560
 27 O    -2.33891    0.00081   -1.01740
 28 O     2.33865    0.00085   -1.01743
 29 O    -0.00081    0.00864    0.68318
 30 O    -0.00032    0.00418   -1.94572
 31 Ti    0.00234    0.01286    2.37879
 32 Ti   -0.00418   -0.02431   -0.25375
 33 O    -0.70160    0.02512   -0.05203
 34 O     0.69812    0.02192   -0.05881
 35 O    -0.01119    0.03588   -1.23860
 36 O     0.00087   -0.01733    0.00612
 37 Ti    0.00149    0.01049   -0.01948
 38 Ti    0.00050    0.00148    0.00457
 39 O     0.00790   -0.00484    0.00333
 40 O     0.00286   -0.00229    0.00298
 41 O    -0.00247   -0.02097    0.01314
 42 O    -0.00192   -0.01022   -0.01398
 43 Ti    0.00574    0.00324    0.03214
 44 Ti    0.01317   -0.11071    0.07187
 45 O    -0.03301   -0.04903    0.01426
 46 O     0.03641   -0.05340    0.00589
 47 O     0.00090    0.00757   -0.01666
 48 O     0.00006   -0.00052    1.98356
 49 Ti   -0.00015   -0.00067   -3.01038
 50 Ti    0.00012    0.00218    3.23673
 51 O    -2.33843   -0.00035   -1.01718
 52 O     2.33816   -0.00030   -1.01709
 53 O    -0.00136    0.01591    0.69815
 54 O    -0.00039   -0.00041   -1.94651
 55 Ti    0.00562   -0.00957    2.37844
 56 Ti   -0.00521   -0.05420   -0.29948
 57 O    -0.70955    0.02988   -0.04063
 58 O     0.70266    0.02711   -0.05528
 59 O    -0.00856    0.04723   -1.24791
 60 O     0.00585   -0.00876   -0.00142
 61 Ti   -0.00452   -0.00889   -0.01735
 62 Ti   -0.00504    0.00381    0.02368
 63 O     0.00000   -0.01689    0.00618
 64 O     0.00352    0.00093   -0.00520
 65 O     0.01345   -0.00688    0.01268
 66 O     0.00060    0.00369   -0.03660
 67 Ti    0.00121    0.02516    0.03554
 68 Ti    0.01004   -0.04136    0.00321
 69 O    -0.03074    0.00134    0.02119
 70 O     0.03426    0.00534    0.03133
 71 O     0.00275   -0.02760   -0.02351
 72 N    -0.16786   -0.07336    0.15519
 73 N     0.30173    0.03549    0.40111
 74 O    -0.05524    0.21756   -0.55333

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.870896    3.522821   26.411227    ( 0.0000,  0.0000,  0.0000)
  73 N      3.813492    4.013452   26.111786    ( 0.0000,  0.0000,  0.0000)
  74 O      3.268378    4.490204   23.629915    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:08:11  -2.97   +inf  -616.575913    3      1      
iter:   2  18:11:03  -3.57  -3.74  -616.572329    2      1      
iter:   3  18:13:57  -3.90  -3.56  -616.576889    3      1      
iter:   4  18:16:53  -4.12  -3.96  -616.575908    3      1      
iter:   5  18:19:47  -4.26  -4.15  -616.575712    2      1      
iter:   6  18:22:40  -4.20  -4.28  -616.575603    2      1      
iter:   7  18:25:34  -4.33  -4.51  -616.575604    2      1      
iter:   8  18:28:27  -4.81  -4.57  -616.575680    2      1      
iter:   9  18:31:21  -4.65  -4.60  -616.575597    2      1      
iter:  10  18:34:14  -5.08  -4.48  -616.575207    2      1      
iter:  11  18:37:07  -5.41  -4.38  -616.575810    2      1      
iter:  12  18:40:00  -5.84  -4.65  -616.575725    2      1      
iter:  13  18:42:52  -5.58  -4.73  -616.575720    2      1      
iter:  14  18:45:43  -4.96  -4.87  -616.575551    2      1      
iter:  15  18:48:24  -5.96  -4.91  -616.575649    2      1      
iter:  16  18:51:04  -5.23  -5.05  -616.575702    2      1      
iter:  17  18:53:44  -6.21  -4.77  -616.575748    2      1      
iter:  18  18:56:24  -6.46  -4.76  -616.575768    2      1      
iter:  19  18:59:05  -5.62  -4.73  -616.575781    2      1      
iter:  20  19:01:45  -5.93  -4.84  -616.575647    2      1      
iter:  21  19:04:25  -5.76  -5.22  -616.575654    2      1      
iter:  22  19:07:05  -6.04  -5.31  -616.575575    2      1      
iter:  23  19:09:46  -6.46  -5.38  -616.575641    2      1      
iter:  24  19:12:26  -7.13  -5.64  -616.575613    2      1      
iter:  25  19:15:06  -7.57  -5.72  -616.575627    2      1      

Converged after 25 iterations.

Dipole moment: (-48.242984, -51.077036, -0.961131) |e|*Ang

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

Kinetic:       +668.786226
Potential:     -827.997000
External:        +0.000000
XC:            -488.723028
Entropy (-ST):   -0.518135
Local:          +31.617243
--------------------------
Free energy:   -616.834694
Extrapolated:  -616.575627

Fermi level: -7.64291

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.81588    0.18875
  0   295     -7.68992    0.13676
  0   296     -7.51468    0.04826
  0   297     -6.49092    0.00000

  1   294     -7.79777    0.36654
  1   295     -7.77133    0.34807
  1   296     -7.57186    0.14644
  1   297     -6.26312    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00066    1.98181
  1 Ti   -0.00009    0.00517   -3.01750
  2 Ti    0.00008   -0.00124    3.23700
  3 O    -2.33953   -0.00033   -1.01801
  4 O     2.33928   -0.00033   -1.01798
  5 O    -0.00016   -0.00495    0.67368
  6 O    -0.00034    0.00371   -1.94692
  7 Ti    0.00349    0.00269    2.35714
  8 Ti   -0.00207    0.08506   -0.26844
  9 O    -0.65941    0.00312   -0.08209
 10 O     0.65344    0.00999   -0.09340
 11 O    -0.01013    0.02181   -1.24343
 12 O     0.00021    0.00245    0.00507
 13 Ti   -0.00004   -0.00732   -0.01415
 14 Ti   -0.00145   -0.02643    0.01637
 15 O    -0.00175   -0.02006    0.00029
 16 O     0.00657   -0.00797   -0.01104
 17 O     0.01101    0.00480    0.02260
 18 O     0.01225   -0.01056   -0.01182
 19 Ti    0.00389   -0.01572    0.02514
 20 Ti   -0.00862    0.01595   -0.23251
 21 O    -0.04692    0.04399    0.06559
 22 O     0.04572    0.04506    0.04595
 23 O    -0.01139    0.00084   -0.01173
 24 O     0.00001    0.00205    1.98111
 25 Ti    0.00001   -0.00673   -3.00393
 26 Ti    0.00010   -0.00025    3.23539
 27 O    -2.33889    0.00081   -1.01747
 28 O     2.33863    0.00085   -1.01749
 29 O    -0.00081    0.00864    0.68314
 30 O    -0.00032    0.00419   -1.94566
 31 Ti    0.00235    0.01291    2.37877
 32 Ti   -0.00418   -0.02429   -0.25351
 33 O    -0.70155    0.02513   -0.05202
 34 O     0.69807    0.02192   -0.05880
 35 O    -0.01120    0.03591   -1.23859
 36 O     0.00085   -0.01730    0.00556
 37 Ti    0.00134    0.01061   -0.01841
 38 Ti    0.00054    0.00133    0.00470
 39 O     0.00776   -0.00466    0.00328
 40 O     0.00311   -0.00224    0.00294
 41 O    -0.00203   -0.02087    0.01123
 42 O    -0.00216   -0.01004   -0.01469
 43 Ti    0.00433    0.00404    0.03174
 44 Ti    0.03268   -0.10648    0.01673
 45 O    -0.02837   -0.05557    0.00720
 46 O     0.03400   -0.05868    0.01153
 47 O     0.00520    0.00779   -0.01707
 48 O     0.00006   -0.00051    1.98333
 49 Ti   -0.00015   -0.00067   -3.01037
 50 Ti    0.00012    0.00218    3.23653
 51 O    -2.33841   -0.00035   -1.01724
 52 O     2.33814   -0.00030   -1.01715
 53 O    -0.00136    0.01591    0.69814
 54 O    -0.00039   -0.00042   -1.94646
 55 Ti    0.00563   -0.00957    2.37841
 56 Ti   -0.00520   -0.05422   -0.29934
 57 O    -0.70949    0.02989   -0.04063
 58 O     0.70259    0.02712   -0.05527
 59 O    -0.00854    0.04720   -1.24791
 60 O     0.00584   -0.00880   -0.00180
 61 Ti   -0.00463   -0.00921   -0.01649
 62 Ti   -0.00513    0.00390    0.02370
 63 O    -0.00014   -0.01696    0.00622
 64 O     0.00376    0.00098   -0.00514
 65 O     0.01352   -0.00679    0.01116
 66 O     0.00049    0.00392   -0.03723
 67 Ti    0.00012    0.02354    0.03568
 68 Ti    0.01004   -0.04529    0.00551
 69 O    -0.02522    0.00798    0.01200
 70 O     0.02991    0.01213    0.03399
 71 O     0.00239   -0.02693   -0.02266
 72 N    -0.09448   -0.06351    0.10040
 73 N     0.23510    0.00827    0.41630
 74 O    -0.04283    0.15966   -0.51669

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.859117    3.530541   26.445930    ( 0.0000,  0.0000,  0.0000)
  73 N      3.800375    4.007265   26.120732    ( 0.0000,  0.0000,  0.0000)
  74 O      3.307886    4.492060   23.623944    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:22:11  -2.06   +inf  -616.594865    4      1      
iter:   2  19:25:03  -2.63  -3.02  -616.598225    4      1      
iter:   3  19:27:54  -2.99  -2.83  -616.588684    3      1      
iter:   4  19:30:46  -3.24  -3.34  -616.581081    3      1      
iter:   5  19:33:38  -3.35  -3.62  -616.578448    2      1      
iter:   6  19:36:29  -3.25  -3.73  -616.585096    4      1      
iter:   7  19:39:20  -3.48  -3.58  -616.581197    3      1      
iter:   8  19:42:12  -3.88  -3.87  -616.579367    3      1      
iter:   9  19:45:04  -4.26  -4.05  -616.579237    2      1      
iter:  10  19:47:55  -4.41  -4.10  -616.579738    3      1      
iter:  11  19:50:47  -4.39  -4.06  -616.578985    2      1      
iter:  12  19:53:40  -4.75  -4.21  -616.579457    3      1      
iter:  13  19:56:33  -4.68  -4.38  -616.579743    3      1      
iter:  14  19:59:25  -5.33  -4.44  -616.579248    3      1      
iter:  15  20:02:17  -5.54  -4.60  -616.579396    2      1      
iter:  16  20:05:09  -5.75  -4.64  -616.579181    2      1      
iter:  17  20:08:02  -5.61  -4.64  -616.579545    3      1      
iter:  18  20:10:55  -5.88  -4.84  -616.579357    3      1      
iter:  19  20:13:48  -6.56  -5.00  -616.579461    2      1      
iter:  20  20:16:42  -6.48  -5.24  -616.579484    2      1      
iter:  21  20:19:24  -7.10  -5.26  -616.579486    2      1      
iter:  22  20:22:06  -7.24  -5.38  -616.579457    2      1      
iter:  23  20:24:47  -7.61  -5.49  -616.579463    2      1      

Converged after 23 iterations.

Dipole moment: (-48.250236, -51.077524, -0.963192) |e|*Ang

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

Kinetic:       +669.161936
Potential:     -828.303646
External:        +0.000000
XC:            -488.797457
Entropy (-ST):   -0.517638
Local:          +31.618524
--------------------------
Free energy:   -616.838282
Extrapolated:  -616.579463

Fermi level: -7.64491

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.81786    0.18874
  0   295     -7.69067    0.13610
  0   296     -7.51590    0.04796
  0   297     -6.49290    0.00000

  1   294     -7.79905    0.36607
  1   295     -7.77275    0.34763
  1   296     -7.57306    0.14565
  1   297     -6.26510    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00066    1.98158
  1 Ti   -0.00009    0.00517   -3.01734
  2 Ti    0.00008   -0.00124    3.23669
  3 O    -2.33951   -0.00033   -1.01812
  4 O     2.33925   -0.00033   -1.01809
  5 O    -0.00017   -0.00495    0.67353
  6 O    -0.00034    0.00371   -1.94696
  7 Ti    0.00344    0.00269    2.35713
  8 Ti   -0.00202    0.08507   -0.26797
  9 O    -0.65932    0.00313   -0.08212
 10 O     0.65338    0.01000   -0.09339
 11 O    -0.01010    0.02179   -1.24327
 12 O     0.00020    0.00244    0.00438
 13 Ti    0.00064   -0.00730   -0.01265
 14 Ti   -0.00175   -0.02648    0.01710
 15 O    -0.00204   -0.02012    0.00047
 16 O     0.00679   -0.00807   -0.01130
 17 O     0.01119    0.00423    0.01877
 18 O     0.01197   -0.01139   -0.01379
 19 Ti    0.00263   -0.01528    0.02452
 20 Ti   -0.00814    0.02597   -0.22809
 21 O    -0.04534    0.04393    0.06670
 22 O     0.04224    0.04493    0.04752
 23 O    -0.01178   -0.00140   -0.00904
 24 O     0.00002    0.00205    1.98088
 25 Ti    0.00001   -0.00673   -3.00375
 26 Ti    0.00010   -0.00025    3.23507
 27 O    -2.33886    0.00081   -1.01757
 28 O     2.33859    0.00085   -1.01760
 29 O    -0.00083    0.00864    0.68293
 30 O    -0.00032    0.00418   -1.94570
 31 Ti    0.00236    0.01289    2.37873
 32 Ti   -0.00416   -0.02429   -0.25292
 33 O    -0.70148    0.02511   -0.05206
 34 O     0.69798    0.02190   -0.05884
 35 O    -0.01124    0.03589   -1.23848
 36 O     0.00084   -0.01730    0.00448
 37 Ti    0.00094    0.01103   -0.01606
 38 Ti    0.00066    0.00133    0.00504
 39 O     0.00744   -0.00441    0.00320
 40 O     0.00370   -0.00233    0.00293
 41 O    -0.00106   -0.02076    0.00712
 42 O    -0.00249   -0.00982   -0.01657
 43 Ti    0.00145    0.00631    0.03195
 44 Ti    0.07581   -0.10258   -0.12486
 45 O    -0.01587   -0.07347   -0.01611
 46 O     0.02787   -0.07107    0.02724
 47 O     0.01974    0.00806   -0.01628
 48 O     0.00006   -0.00051    1.98310
 49 Ti   -0.00015   -0.00067   -3.01020
 50 Ti    0.00011    0.00218    3.23620
 51 O    -2.33838   -0.00035   -1.01735
 52 O     2.33811   -0.00030   -1.01726
 53 O    -0.00137    0.01592    0.69799
 54 O    -0.00039   -0.00041   -1.94649
 55 Ti    0.00565   -0.00956    2.37838
 56 Ti   -0.00515   -0.05423   -0.29886
 57 O    -0.70943    0.02990   -0.04067
 58 O     0.70252    0.02714   -0.05531
 59 O    -0.00852    0.04722   -1.24776
 60 O     0.00582   -0.00879   -0.00245
 61 Ti   -0.00491   -0.00970   -0.01423
 62 Ti   -0.00548    0.00393    0.02412
 63 O    -0.00048   -0.01711    0.00618
 64 O     0.00435    0.00118   -0.00513
 65 O     0.01369   -0.00640    0.00748
 66 O     0.00021    0.00465   -0.03898
 67 Ti   -0.00185    0.02053    0.03570
 68 Ti    0.00970   -0.05483    0.01025
 69 O    -0.01267    0.02453   -0.01219
 70 O     0.02094    0.02734    0.04613
 71 O     0.00174   -0.02494   -0.01971
 72 N    -0.11273   -0.06149    0.11847
 73 N     0.24053   -0.02162    0.39104
 74 O    -0.15576    0.21263   -0.29370

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.847357    3.537942   26.483439    ( 0.0000,  0.0000,  0.0000)
  73 N      3.787470    3.999339   26.132915    ( 0.0000,  0.0000,  0.0000)
  74 O      3.346547    4.488627   23.621107    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:31:55  -2.04   +inf  -616.576024    4      1      
iter:   2  20:34:51  -2.66  -3.37  -616.575629    3      1      
iter:   3  20:37:45  -3.00  -3.23  -616.583801    3      1      
iter:   4  20:40:41  -3.24  -3.57  -616.582434    2      1      
iter:   5  20:43:35  -3.35  -3.70  -616.582073    3      1      
iter:   6  20:46:28  -3.16  -3.80  -616.581790    4      1      
iter:   7  20:49:20  -3.51  -4.02  -616.580965    3      1      
iter:   8  20:52:11  -3.99  -4.01  -616.581742    3      1      
iter:   9  20:55:03  -3.80  -4.10  -616.582935    3      1      
iter:  10  20:57:55  -4.39  -3.93  -616.583431    2      1      
iter:  11  21:00:48  -4.44  -3.89  -616.581760    3      1      
iter:  12  21:03:42  -4.21  -4.22  -616.582149    3      1      
iter:  13  21:06:35  -4.94  -4.23  -616.581708    2      1      
iter:  14  21:09:27  -5.36  -4.45  -616.581802    3      1      
iter:  15  21:12:19  -4.59  -4.49  -616.581554    3      1      
iter:  16  21:15:11  -4.86  -4.46  -616.581745    3      1      
iter:  17  21:18:05  -4.66  -4.42  -616.581715    3      1      
iter:  18  21:20:57  -5.23  -4.68  -616.581581    3      1      
iter:  19  21:23:37  -5.77  -4.69  -616.581799    2      1      
iter:  20  21:26:17  -6.26  -4.86  -616.581571    2      1      
iter:  21  21:28:58  -5.64  -4.92  -616.581672    2      1      
iter:  22  21:31:38  -6.52  -5.16  -616.581666    2      1      
iter:  23  21:34:18  -6.46  -5.24  -616.581691    2      1      
iter:  24  21:36:58  -6.87  -5.33  -616.581669    2      1      
iter:  25  21:39:38  -7.13  -5.34  -616.581702    2      1      
iter:  26  21:42:18  -7.23  -5.37  -616.581693    2      1      
iter:  27  21:44:58  -7.62  -5.40  -616.581746    2      1      

Converged after 27 iterations.

Dipole moment: (-48.257331, -51.077035, -0.963569) |e|*Ang

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

Kinetic:       +669.207457
Potential:     -828.345601
External:        +0.000000
XC:            -488.803358
Entropy (-ST):   -0.517484
Local:          +31.618498
--------------------------
Free energy:   -616.840488
Extrapolated:  -616.581746

Fermi level: -7.64499

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.81809    0.18879
  0   295     -7.69064    0.13604
  0   296     -7.51589    0.04793
  0   297     -6.49312    0.00000

  1   294     -7.79907    0.36603
  1   295     -7.77268    0.34752
  1   296     -7.57304    0.14556
  1   297     -6.26532    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00066    1.98216
  1 Ti   -0.00008    0.00518   -3.01739
  2 Ti    0.00008   -0.00124    3.23689
  3 O    -2.33961   -0.00033   -1.01799
  4 O     2.33935   -0.00033   -1.01796
  5 O    -0.00018   -0.00495    0.67357
  6 O    -0.00033    0.00371   -1.94695
  7 Ti    0.00338    0.00270    2.35751
  8 Ti   -0.00196    0.08509   -0.26763
  9 O    -0.65930    0.00312   -0.08207
 10 O     0.65338    0.01000   -0.09331
 11 O    -0.01010    0.02179   -1.24316
 12 O     0.00019    0.00250    0.00441
 13 Ti    0.00139   -0.00738   -0.01224
 14 Ti   -0.00217   -0.02656    0.01690
 15 O    -0.00220   -0.01998    0.00075
 16 O     0.00686   -0.00797   -0.01138
 17 O     0.01147    0.00423    0.01824
 18 O     0.01144   -0.01142   -0.01351
 19 Ti    0.00132   -0.01564    0.02379
 20 Ti   -0.00718    0.02794   -0.22737
 21 O    -0.04563    0.04391    0.06655
 22 O     0.04064    0.04496    0.04807
 23 O    -0.01178   -0.00177   -0.00880
 24 O     0.00002    0.00205    1.98148
 25 Ti    0.00001   -0.00673   -3.00379
 26 Ti    0.00010   -0.00025    3.23528
 27 O    -2.33896    0.00081   -1.01744
 28 O     2.33870    0.00085   -1.01747
 29 O    -0.00083    0.00864    0.68298
 30 O    -0.00032    0.00419   -1.94569
 31 Ti    0.00236    0.01292    2.37911
 32 Ti   -0.00413   -0.02430   -0.25260
 33 O    -0.70147    0.02512   -0.05198
 34 O     0.69797    0.02190   -0.05877
 35 O    -0.01131    0.03589   -1.23839
 36 O     0.00086   -0.01734    0.00445
 37 Ti    0.00063    0.01099   -0.01565
 38 Ti    0.00066    0.00141    0.00519
 39 O     0.00750   -0.00434    0.00323
 40 O     0.00389   -0.00260    0.00303
 41 O    -0.00016   -0.02094    0.00750
 42 O    -0.00264   -0.00993   -0.01673
 43 Ti   -0.00106    0.00723    0.03169
 44 Ti    0.11068   -0.10808   -0.16370
 45 O    -0.01010   -0.08078   -0.03992
 46 O     0.02873   -0.07143    0.04258
 47 O     0.03642    0.00814   -0.01678
 48 O     0.00006   -0.00052    1.98368
 49 Ti   -0.00014   -0.00068   -3.01024
 50 Ti    0.00011    0.00217    3.23640
 51 O    -2.33848   -0.00035   -1.01722
 52 O     2.33821   -0.00030   -1.01713
 53 O    -0.00137    0.01592    0.69802
 54 O    -0.00038   -0.00041   -1.94648
 55 Ti    0.00565   -0.00960    2.37876
 56 Ti   -0.00509   -0.05425   -0.29853
 57 O    -0.70941    0.02990   -0.04059
 58 O     0.70249    0.02714   -0.05524
 59 O    -0.00850    0.04722   -1.24766
 60 O     0.00580   -0.00883   -0.00246
 61 Ti   -0.00509   -0.00950   -0.01368
 62 Ti   -0.00595    0.00392    0.02445
 63 O    -0.00042   -0.01731    0.00619
 64 O     0.00453    0.00132   -0.00506
 65 O     0.01390   -0.00632    0.00696
 66 O    -0.00025    0.00484   -0.03901
 67 Ti   -0.00398    0.01992    0.03468
 68 Ti    0.01054   -0.05658    0.00951
 69 O    -0.00962    0.02975   -0.03046
 70 O     0.02115    0.02960    0.06438
 71 O     0.00153   -0.02428   -0.01954
 72 N    -0.08719   -0.08577    0.07246
 73 N     0.23623   -0.08230    0.38268
 74 O    -0.18490    0.20364   -0.23040

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.836285    3.543931   26.521407    ( 0.0000,  0.0000,  0.0000)
  73 N      3.775587    3.989821   26.147624    ( 0.0000,  0.0000,  0.0000)
  74 O      3.383943    4.479074   23.619983    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:52:04  -2.05   +inf  -616.566984    4      1      
iter:   2  21:54:55  -2.69  -3.44  -616.587711    3      1      
iter:   3  21:57:47  -3.02  -3.30  -616.579742    3      1      
iter:   4  22:00:39  -3.28  -3.68  -616.580821    2      1      
iter:   5  22:03:31  -3.49  -3.68  -616.581493    2      1      
iter:   6  22:06:23  -3.19  -3.68  -616.578971    3      1      
iter:   7  22:09:15  -3.11  -3.99  -616.579633    3      1      
iter:   8  22:12:07  -3.67  -4.05  -616.579389    2      1      
iter:   9  22:15:01  -3.97  -4.05  -616.579363    3      1      
iter:  10  22:17:53  -4.21  -3.99  -616.579754    3      1      
iter:  11  22:20:45  -4.54  -4.23  -616.579571    2      1      
iter:  12  22:23:38  -4.15  -4.21  -616.580316    2      1      
iter:  13  22:26:29  -4.85  -4.10  -616.579473    3      1      
iter:  14  22:29:22  -4.62  -4.11  -616.578781    3      1      
iter:  15  22:32:14  -4.24  -4.12  -616.579179    3      1      
iter:  16  22:35:06  -4.14  -4.40  -616.579152    2      1      
iter:  17  22:37:58  -4.16  -4.60  -616.579419    2      1      
iter:  18  22:40:51  -5.28  -4.68  -616.579288    3      1      
iter:  19  22:43:43  -5.16  -4.73  -616.579201    2      1      
iter:  20  22:46:35  -5.21  -4.62  -616.579112    3      1      
iter:  21  22:49:27  -5.32  -4.76  -616.579355    2      1      
iter:  22  22:52:09  -6.28  -4.98  -616.579338    2      1      
iter:  23  22:54:49  -5.48  -5.12  -616.579329    2      1      
iter:  24  22:57:30  -6.45  -5.13  -616.579335    2      1      
iter:  25  23:00:11  -6.95  -5.19  -616.579335    2      1      
iter:  26  23:02:51  -6.37  -5.16  -616.579304    2      1      
iter:  27  23:05:32  -7.28  -5.31  -616.579362    2      1      
iter:  28  23:08:13  -6.99  -5.27  -616.579324    2      1      
iter:  29  23:10:53  -7.06  -5.41  -616.579322    2      1      
iter:  30  23:13:33  -6.32  -5.50  -616.579318    2      1      
iter:  31  23:16:14  -6.23  -5.44  -616.579327    2      1      
iter:  32  23:18:54  -7.28  -5.57  -616.579309    1      1      
iter:  33  23:21:34  -7.95  -5.65  -616.579331    2      1      

Converged after 33 iterations.

Dipole moment: (-48.264280, -51.075872, -0.962541) |e|*Ang

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

Kinetic:       +668.983457
Potential:     -828.168477
External:        +0.000000
XC:            -488.755900
Entropy (-ST):   -0.517768
Local:          +31.620473
--------------------------
Free energy:   -616.838215
Extrapolated:  -616.579331

Fermi level: -7.64414

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.81714    0.18876
  0   295     -7.69060    0.13647
  0   296     -7.51556    0.04813
  0   297     -6.49216    0.00000

  1   294     -7.79862    0.36630
  1   295     -7.77212    0.34774
  1   296     -7.57271    0.14607
  1   297     -6.26436    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00066    1.98195
  1 Ti   -0.00008    0.00517   -3.01737
  2 Ti    0.00008   -0.00124    3.23701
  3 O    -2.33957   -0.00033   -1.01799
  4 O     2.33931   -0.00033   -1.01796
  5 O    -0.00018   -0.00495    0.67361
  6 O    -0.00033    0.00371   -1.94691
  7 Ti    0.00333    0.00272    2.35718
  8 Ti   -0.00191    0.08507   -0.26822
  9 O    -0.65935    0.00312   -0.08214
 10 O     0.65345    0.00999   -0.09335
 11 O    -0.01009    0.02180   -1.24323
 12 O     0.00017    0.00253    0.00483
 13 Ti    0.00204   -0.00767   -0.01312
 14 Ti   -0.00241   -0.02657    0.01532
 15 O    -0.00215   -0.01959    0.00097
 16 O     0.00675   -0.00766   -0.01156
 17 O     0.01161    0.00455    0.01970
 18 O     0.01110   -0.01076   -0.01210
 19 Ti    0.00043   -0.01660    0.02390
 20 Ti   -0.00792    0.02422   -0.22781
 21 O    -0.04752    0.04385    0.06611
 22 O     0.04068    0.04519    0.04804
 23 O    -0.01177   -0.00093   -0.00893
 24 O     0.00002    0.00205    1.98126
 25 Ti    0.00001   -0.00673   -3.00379
 26 Ti    0.00010   -0.00025    3.23540
 27 O    -2.33893    0.00081   -1.01745
 28 O     2.33866    0.00085   -1.01747
 29 O    -0.00084    0.00864    0.68304
 30 O    -0.00032    0.00419   -1.94565
 31 Ti    0.00237    0.01290    2.37880
 32 Ti   -0.00411   -0.02431   -0.25326
 33 O    -0.70155    0.02513   -0.05203
 34 O     0.69803    0.02190   -0.05882
 35 O    -0.01135    0.03588   -1.23846
 36 O     0.00083   -0.01745    0.00513
 37 Ti    0.00007    0.01070   -0.01737
 38 Ti    0.00089    0.00168    0.00499
 39 O     0.00786   -0.00442    0.00328
 40 O     0.00389   -0.00303    0.00296
 41 O     0.00047   -0.02142    0.00996
 42 O    -0.00250   -0.01043   -0.01613
 43 Ti   -0.00188    0.00709    0.03187
 44 Ti    0.15234   -0.12370   -0.13491
 45 O    -0.00778   -0.08203   -0.06443
 46 O     0.03295   -0.06599    0.05560
 47 O     0.05192    0.00819   -0.01698
 48 O     0.00006   -0.00051    1.98348
 49 Ti   -0.00014   -0.00068   -3.01024
 50 Ti    0.00011    0.00218    3.23652
 51 O    -2.33845   -0.00035   -1.01722
 52 O     2.33817   -0.00030   -1.01714
 53 O    -0.00138    0.01592    0.69806
 54 O    -0.00038   -0.00041   -1.94645
 55 Ti    0.00566   -0.00960    2.37844
 56 Ti   -0.00504   -0.05423   -0.29910
 57 O    -0.70947    0.02989   -0.04064
 58 O     0.70254    0.02714   -0.05529
 59 O    -0.00849    0.04723   -1.24775
 60 O     0.00577   -0.00884   -0.00210
 61 Ti   -0.00542   -0.00869   -0.01492
 62 Ti   -0.00630    0.00366    0.02449
 63 O    -0.00001   -0.01762    0.00618
 64 O     0.00444    0.00139   -0.00524
 65 O     0.01387   -0.00642    0.00817
 66 O    -0.00035    0.00468   -0.03855
 67 Ti   -0.00594    0.02122    0.03355
 68 Ti    0.01135   -0.05300    0.00586
 69 O    -0.01347    0.02820   -0.04168
 70 O     0.02679    0.02529    0.08776
 71 O     0.00157   -0.02443   -0.01976
 72 N    -0.08518   -0.04939    0.01237
 73 N     0.14688   -0.09305    0.38894
 74 O    -0.23528    0.20823   -0.24391

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.823700    3.550838   26.558742    ( 0.0000,  0.0000,  0.0000)
  73 N      3.761392    3.979290   26.161444    ( 0.0000,  0.0000,  0.0000)
  74 O      3.420879    4.470832   23.619568    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:28:41  -2.05   +inf  -616.561013    4      1      
iter:   2  23:31:34  -2.67  -3.47  -616.580146    3      1      
iter:   3  23:34:27  -3.00  -3.32  -616.572806    3      1      
iter:   4  23:37:21  -3.25  -3.69  -616.574163    2      1      
iter:   5  23:40:16  -3.35  -3.68  -616.572668    3      1      
iter:   6  23:43:09  -3.25  -3.77  -616.572913    4      1      
iter:   7  23:46:01  -3.71  -3.87  -616.572263    2      1      
iter:   8  23:48:55  -4.00  -3.95  -616.572667    2      1      
iter:   9  23:51:47  -4.14  -4.03  -616.571870    2      1      
iter:  10  23:54:40  -4.07  -3.97  -616.573381    3      1      
iter:  11  23:57:32  -3.97  -4.11  -616.573436    3      1      
iter:  12  00:00:24  -4.58  -4.14  -616.573258    2      1      
iter:  13  00:03:15  -4.19  -4.19  -616.573711    3      1      
iter:  14  00:06:08  -5.04  -4.07  -616.573187    3      1      
iter:  15  00:09:00  -4.02  -4.20  -616.572750    3      1      
iter:  16  00:11:52  -4.94  -4.13  -616.572935    2      1      
iter:  17  00:14:46  -4.09  -4.29  -616.572330    3      1      
iter:  18  00:17:27  -5.00  -4.25  -616.572961    2      1      
iter:  19  00:20:08  -3.95  -4.42  -616.573348    2      1      
iter:  20  00:22:49  -4.89  -4.30  -616.573013    3      1      
iter:  21  00:25:30  -4.23  -4.48  -616.572920    3      1      
iter:  22  00:28:11  -5.22  -4.59  -616.572808    3      1      
iter:  23  00:30:51  -5.89  -4.92  -616.572800    2      1      
iter:  24  00:33:31  -4.93  -5.05  -616.572712    3      1      
iter:  25  00:36:12  -5.65  -5.02  -616.572781    2      1      
iter:  26  00:38:54  -5.62  -5.02  -616.572748    3      1      
iter:  27  00:41:35  -6.27  -5.27  -616.572745    2      1      
iter:  28  00:44:16  -6.67  -5.34  -616.572770    2      1      
iter:  29  00:46:57  -6.52  -5.38  -616.572746    2      1      
iter:  30  00:49:37  -7.27  -5.48  -616.572730    2      1      
iter:  31  00:52:18  -6.52  -5.64  -616.572776    2      1      
iter:  32  00:54:59  -7.41  -5.55  -616.572734    2      1      

Converged after 32 iterations.

Dipole moment: (-48.271428, -51.074957, -0.959474) |e|*Ang

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

Kinetic:       +668.762940
Potential:     -827.993545
External:        +0.000000
XC:            -488.706623
Entropy (-ST):   -0.518176
Local:          +31.623582
--------------------------
Free energy:   -616.831822
Extrapolated:  -616.572734

Fermi level: -7.64136

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.81432    0.18875
  0   295     -7.68915    0.13717
  0   296     -7.51359    0.04843
  0   297     -6.48936    0.00000

  1   294     -7.79656    0.36676
  1   295     -7.76974    0.34804
  1   296     -7.57076    0.14688
  1   297     -6.26156    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00066    1.98182
  1 Ti   -0.00008    0.00517   -3.01752
  2 Ti    0.00008   -0.00124    3.23714
  3 O    -2.33954   -0.00033   -1.01802
  4 O     2.33928   -0.00033   -1.01799
  5 O    -0.00019   -0.00494    0.67369
  6 O    -0.00032    0.00371   -1.94694
  7 Ti    0.00329    0.00278    2.35713
  8 Ti   -0.00188    0.08505   -0.26880
  9 O    -0.65942    0.00311   -0.08211
 10 O     0.65355    0.00999   -0.09328
 11 O    -0.01005    0.02181   -1.24323
 12 O     0.00014    0.00254    0.00562
 13 Ti    0.00269   -0.00802   -0.01449
 14 Ti   -0.00266   -0.02655    0.01339
 15 O    -0.00204   -0.01925    0.00124
 16 O     0.00658   -0.00740   -0.01163
 17 O     0.01194    0.00505    0.02249
 18 O     0.01056   -0.00993   -0.01004
 19 Ti   -0.00088   -0.01782    0.02400
 20 Ti   -0.00894    0.01709   -0.23038
 21 O    -0.05009    0.04382    0.06525
 22 O     0.04151    0.04542    0.04780
 23 O    -0.01218    0.00037   -0.00977
 24 O     0.00002    0.00205    1.98111
 25 Ti    0.00001   -0.00673   -3.00395
 26 Ti    0.00011   -0.00025    3.23552
 27 O    -2.33890    0.00081   -1.01747
 28 O     2.33863    0.00085   -1.01750
 29 O    -0.00085    0.00865    0.68318
 30 O    -0.00032    0.00420   -1.94568
 31 Ti    0.00240    0.01286    2.37876
 32 Ti   -0.00411   -0.02433   -0.25397
 33 O    -0.70165    0.02515   -0.05198
 34 O     0.69811    0.02192   -0.05876
 35 O    -0.01137    0.03588   -1.23850
 36 O     0.00081   -0.01754    0.00632
 37 Ti   -0.00048    0.01029   -0.01982
 38 Ti    0.00106    0.00197    0.00476
 39 O     0.00834   -0.00457    0.00324
 40 O     0.00368   -0.00350    0.00307
 41 O     0.00126   -0.02184    0.01414
 42 O    -0.00264   -0.01087   -0.01500
 43 Ti   -0.00231    0.00658    0.03165
 44 Ti    0.19636   -0.13755   -0.07047
 45 O    -0.00845   -0.07873   -0.08626
 46 O     0.04116   -0.05636    0.07028
 47 O     0.06673    0.00823   -0.01725
 48 O     0.00006   -0.00051    1.98334
 49 Ti   -0.00014   -0.00068   -3.01040
 50 Ti    0.00011    0.00218    3.23665
 51 O    -2.33842   -0.00035   -1.01725
 52 O     2.33815   -0.00030   -1.01716
 53 O    -0.00139    0.01591    0.69814
 54 O    -0.00038   -0.00042   -1.94647
 55 Ti    0.00569   -0.00960    2.37839
 56 Ti   -0.00501   -0.05420   -0.29966
 57 O    -0.70955    0.02988   -0.04060
 58 O     0.70261    0.02712   -0.05525
 59 O    -0.00845    0.04724   -1.24776
 60 O     0.00573   -0.00884   -0.00138
 61 Ti   -0.00568   -0.00770   -0.01688
 62 Ti   -0.00667    0.00337    0.02416
 63 O     0.00049   -0.01782    0.00614
 64 O     0.00416    0.00153   -0.00521
 65 O     0.01397   -0.00662    0.01063
 66 O    -0.00057    0.00427   -0.03727
 67 Ti   -0.00833    0.02322    0.03227
 68 Ti    0.01265   -0.04669    0.00069
 69 O    -0.02030    0.02216   -0.05179
 70 O     0.03562    0.01692    0.11102
 71 O     0.00138   -0.02521   -0.02043
 72 N    -0.08827   -0.06028    0.06233
 73 N     0.14341   -0.08432    0.35244
 74 O    -0.33320    0.19692   -0.30845

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.811898    3.556275   26.596572    ( 0.0000,  0.0000,  0.0000)
  73 N      3.747820    3.967518   26.177241    ( 0.0000,  0.0000,  0.0000)
  74 O      3.452726    4.453918   23.620697    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:02:06  -2.06   +inf  -616.555768    4      1      
iter:   2  01:04:59  -2.69  -3.31  -616.585357    3      1      
iter:   3  01:07:55  -3.02  -3.13  -616.565755    3      1      
iter:   4  01:10:49  -3.27  -3.68  -616.566768    2      1      
iter:   5  01:13:42  -3.48  -3.69  -616.568307    2      1      
iter:   6  01:16:34  -3.55  -3.65  -616.569520    3      1      
iter:   7  01:19:26  -3.44  -3.61  -616.565389    4      1      
iter:   8  01:22:18  -3.70  -3.78  -616.566415    3      1      
iter:   9  01:25:11  -3.37  -3.80  -616.568452    3      1      
iter:  10  01:28:03  -3.48  -3.66  -616.564867    3      1      
iter:  11  01:30:55  -3.81  -3.81  -616.563897    2      1      
iter:  12  01:33:48  -4.37  -3.74  -616.565329    3      1      
iter:  13  01:36:40  -4.37  -3.79  -616.565828    3      1      
iter:  14  01:39:32  -4.09  -3.81  -616.565521    3      1      
iter:  15  01:42:24  -4.48  -3.94  -616.566359    3      1      
iter:  16  01:45:17  -3.63  -3.94  -616.565476    3      1      
iter:  17  01:48:10  -4.33  -4.08  -616.565601    3      1      
iter:  18  01:50:51  -4.98  -4.19  -616.565365    2      1      
iter:  19  01:53:32  -5.02  -4.22  -616.565619    2      1      
iter:  20  01:56:13  -5.00  -4.20  -616.565628    3      1      
iter:  21  01:58:54  -4.46  -4.37  -616.565213    3      1      
iter:  22  02:01:35  -5.34  -4.62  -616.565176    2      1      
iter:  23  02:04:16  -5.61  -4.64  -616.565385    3      1      
iter:  24  02:06:57  -5.70  -4.67  -616.565442    2      1      
iter:  25  02:09:38  -6.31  -4.63  -616.565339    2      1      
iter:  26  02:12:19  -6.72  -4.68  -616.565352    2      1      
iter:  27  02:14:59  -5.99  -4.68  -616.565444    2      1      
iter:  28  02:17:40  -5.52  -4.59  -616.565395    2      1      
iter:  29  02:20:21  -5.48  -4.49  -616.565014    3      1      
iter:  30  02:23:02  -5.65  -4.51  -616.565072    2      1      
iter:  31  02:25:44  -5.52  -4.61  -616.565178    3      1      
iter:  32  02:28:24  -5.67  -4.92  -616.565266    2      1      
iter:  33  02:31:05  -5.91  -5.19  -616.565289    2      1      
iter:  34  02:33:46  -6.32  -5.25  -616.565326    2      1      
iter:  35  02:36:27  -6.68  -5.20  -616.565268    2      1      
iter:  36  02:39:08  -6.94  -5.25  -616.565272    2      1      
iter:  37  02:41:49  -7.18  -5.24  -616.565265    2      1      
iter:  38  02:44:30  -6.70  -5.30  -616.565298    2      1      
iter:  39  02:47:11  -7.38  -5.26  -616.565283    2      1      
iter:  40  02:49:52  -6.54  -5.27  -616.565266    2      1      
iter:  41  02:52:32  -6.30  -5.12  -616.565264    2      1      
iter:  42  02:55:14  -7.30  -5.01  -616.565349    2      1      
iter:  43  02:57:55  -7.17  -5.03  -616.565344    2      1      
iter:  44  03:00:36  -6.68  -5.07  -616.565338    2      1      
iter:  45  03:03:17  -6.76  -5.18  -616.565317    2      1      
iter:  46  03:05:57  -6.47  -5.33  -616.565283    2      1      
iter:  47  03:08:38  -7.09  -5.47  -616.565319    2      1      
iter:  48  03:11:18  -7.37  -5.41  -616.565272    2      1      
iter:  49  03:13:59  -7.71  -5.59  -616.565310    1      1      

Converged after 49 iterations.

Dipole moment: (-48.277656, -51.072887, -0.955829) |e|*Ang

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

Kinetic:       +668.352154
Potential:     -827.663057
External:        +0.000000
XC:            -488.619577
Entropy (-ST):   -0.518631
Local:          +31.624486
--------------------------
Free energy:   -616.824626
Extrapolated:  -616.565310

Fermi level: -7.63785

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.81101    0.18880
  0   295     -7.68757    0.13817
  0   296     -7.51124    0.04887
  0   297     -6.48603    0.00000

  1   294     -7.79407    0.36740
  1   295     -7.76681    0.34848
  1   296     -7.56841    0.14802
  1   297     -6.25823    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00067    1.98199
  1 Ti   -0.00008    0.00517   -3.01777
  2 Ti    0.00008   -0.00124    3.23723
  3 O    -2.33965   -0.00033   -1.01791
  4 O     2.33939   -0.00033   -1.01789
  5 O    -0.00019   -0.00494    0.67409
  6 O    -0.00032    0.00371   -1.94687
  7 Ti    0.00326    0.00281    2.35728
  8 Ti   -0.00183    0.08501   -0.26946
  9 O    -0.65957    0.00311   -0.08196
 10 O     0.65372    0.00998   -0.09311
 11 O    -0.01004    0.02182   -1.24315
 12 O     0.00013    0.00258    0.00698
 13 Ti    0.00325   -0.00870   -0.01639
 14 Ti   -0.00284   -0.02667    0.01050
 15 O    -0.00181   -0.01854    0.00178
 16 O     0.00629   -0.00682   -0.01144
 17 O     0.01239    0.00599    0.02725
 18 O     0.00981   -0.00838   -0.00652
 19 Ti   -0.00195   -0.02006    0.02483
 20 Ti   -0.01192    0.00511   -0.23337
 21 O    -0.05363    0.04379    0.06451
 22 O     0.04367    0.04591    0.04741
 23 O    -0.01299    0.00300   -0.01101
 24 O     0.00002    0.00205    1.98128
 25 Ti    0.00001   -0.00672   -3.00424
 26 Ti    0.00010   -0.00025    3.23560
 27 O    -2.33901    0.00081   -1.01737
 28 O     2.33874    0.00085   -1.01740
 29 O    -0.00085    0.00865    0.68367
 30 O    -0.00032    0.00420   -1.94560
 31 Ti    0.00240    0.01283    2.37892
 32 Ti   -0.00409   -0.02435   -0.25481
 33 O    -0.70183    0.02519   -0.05181
 34 O     0.69828    0.02194   -0.05860
 35 O    -0.01141    0.03587   -1.23844
 36 O     0.00082   -0.01771    0.00825
 37 Ti   -0.00102    0.00984   -0.02335
 38 Ti    0.00112    0.00248    0.00440
 39 O     0.00897   -0.00495    0.00354
 40 O     0.00328   -0.00412    0.00350
 41 O     0.00206   -0.02279    0.02071
 42 O    -0.00303   -0.01180   -0.01281
 43 Ti   -0.00112    0.00508    0.03197
 44 Ti    0.24389   -0.16654    0.04457
 45 O    -0.01074   -0.06913   -0.10841
 46 O     0.05174   -0.04157    0.07899
 47 O     0.07882    0.00824   -0.01664
 48 O     0.00006   -0.00052    1.98351
 49 Ti   -0.00014   -0.00068   -3.01068
 50 Ti    0.00011    0.00218    3.23674
 51 O    -2.33854   -0.00035   -1.01715
 52 O     2.33826   -0.00030   -1.01706
 53 O    -0.00139    0.01591    0.69851
 54 O    -0.00038   -0.00042   -1.94639
 55 Ti    0.00570   -0.00961    2.37856
 56 Ti   -0.00497   -0.05416   -0.30025
 57 O    -0.70971    0.02985   -0.04042
 58 O     0.70276    0.02710   -0.05507
 59 O    -0.00843    0.04727   -1.24769
 60 O     0.00571   -0.00886   -0.00018
 61 Ti   -0.00579   -0.00614   -0.01949
 62 Ti   -0.00703    0.00298    0.02442
 63 O     0.00120   -0.01814    0.00629
 64 O     0.00363    0.00148   -0.00505
 65 O     0.01394   -0.00690    0.01462
 66 O    -0.00061    0.00367   -0.03547
 67 Ti   -0.01182    0.02739    0.03068
 68 Ti    0.01495   -0.03633   -0.00729
 69 O    -0.03362    0.00883   -0.05133
 70 O     0.04875    0.00277    0.13835
 71 O     0.00140   -0.02663   -0.02137
 72 N    -0.04529   -0.04468    0.04597
 73 N     0.15285   -0.10313    0.32427
 74 O    -0.32690    0.27087   -0.39686

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.799672    3.562283   26.634181    ( 0.0000,  0.0000,  0.0000)
  73 N      3.733171    3.954460   26.190905    ( 0.0000,  0.0000,  0.0000)
  74 O      3.483418    4.437891   23.621768    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:21:06  -2.06   +inf  -616.547465    4      1      
iter:   2  03:23:58  -2.66  -3.15  -616.594469    4      1      
iter:   3  03:26:51  -2.99  -2.98  -616.556984    4      1      
iter:   4  03:29:43  -3.23  -3.61  -616.559180    2      1      
iter:   5  03:32:36  -3.22  -3.57  -616.549743    3      1      
iter:   6  03:35:29  -3.60  -3.42  -616.552029    3      1      
iter:   7  03:38:21  -3.57  -3.56  -616.554561    3      1      
iter:   8  03:41:13  -3.52  -3.93  -616.555567    3      1      
iter:   9  03:44:05  -3.95  -4.06  -616.555131    3      1      
iter:  10  03:46:57  -4.30  -4.14  -616.555780    3      1      
iter:  11  03:49:49  -4.62  -4.18  -616.555419    2      1      
iter:  12  03:52:42  -4.92  -4.22  -616.555810    3      1      
iter:  13  03:55:34  -5.16  -4.37  -616.555598    3      1      
iter:  14  03:58:31  -5.19  -4.59  -616.555550    2      1      
iter:  15  04:01:23  -5.67  -4.73  -616.555580    2      1      
iter:  16  04:04:15  -5.92  -4.72  -616.555606    2      1      
iter:  17  04:06:56  -5.78  -4.70  -616.555559    2      1      
iter:  18  04:09:36  -5.58  -4.70  -616.555376    2      1      
iter:  19  04:12:16  -5.94  -4.69  -616.555429    2      1      
iter:  20  04:14:57  -6.45  -4.92  -616.555470    2      1      
iter:  21  04:17:38  -5.92  -4.93  -616.555575    2      1      
iter:  22  04:20:19  -5.70  -4.89  -616.555376    2      1      
iter:  23  04:22:59  -6.44  -4.89  -616.555414    2      1      
iter:  24  04:25:41  -6.87  -4.95  -616.555401    2      1      
iter:  25  04:28:22  -7.09  -4.93  -616.555424    2      1      
iter:  26  04:31:02  -6.75  -4.96  -616.555365    2      1      
iter:  27  04:33:43  -7.51  -4.86  -616.555374    2      1      

Converged after 27 iterations.

Dipole moment: (-48.284141, -51.070972, -0.950849) |e|*Ang

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

Kinetic:       +667.868187
Potential:     -827.273320
External:        +0.000000
XC:            -488.517699
Entropy (-ST):   -0.519390
Local:          +31.627153
--------------------------
Free energy:   -616.815069
Extrapolated:  -616.555374

Fermi level: -7.63368

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80659    0.18873
  0   295     -7.68573    0.13939
  0   296     -7.50846    0.04940
  0   297     -6.48160    0.00000

  1   294     -7.79107    0.36815
  1   295     -7.76336    0.34902
  1   296     -7.56567    0.14944
  1   297     -6.25380    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98045
  1 Ti   -0.00007    0.00516   -3.01843
  2 Ti    0.00008   -0.00125    3.23686
  3 O    -2.33968   -0.00033   -1.01838
  4 O     2.33941   -0.00033   -1.01836
  5 O    -0.00019   -0.00493    0.67419
  6 O    -0.00032    0.00372   -1.94662
  7 Ti    0.00322    0.00278    2.35687
  8 Ti   -0.00179    0.08494   -0.27084
  9 O    -0.65967    0.00310   -0.08179
 10 O     0.65383    0.00998   -0.09291
 11 O    -0.01005    0.02182   -1.24300
 12 O     0.00013    0.00252    0.00839
 13 Ti    0.00380   -0.00941   -0.01909
 14 Ti   -0.00299   -0.02681    0.00693
 15 O    -0.00163   -0.01787    0.00218
 16 O     0.00609   -0.00627   -0.01144
 17 O     0.01279    0.00704    0.03263
 18 O     0.00906   -0.00683   -0.00253
 19 Ti   -0.00323   -0.02198    0.02586
 20 Ti   -0.01579   -0.00714   -0.23672
 21 O    -0.05749    0.04387    0.06378
 22 O     0.04624    0.04644    0.04681
 23 O    -0.01459    0.00575   -0.01265
 24 O     0.00002    0.00205    1.97971
 25 Ti    0.00000   -0.00671   -3.00494
 26 Ti    0.00010   -0.00024    3.23524
 27 O    -2.33903    0.00081   -1.01784
 28 O     2.33876    0.00085   -1.01787
 29 O    -0.00086    0.00865    0.68384
 30 O    -0.00032    0.00418   -1.94533
 31 Ti    0.00240    0.01284    2.37847
 32 Ti   -0.00407   -0.02432   -0.25641
 33 O    -0.70194    0.02523   -0.05163
 34 O     0.69838    0.02197   -0.05842
 35 O    -0.01146    0.03586   -1.23830
 36 O     0.00083   -0.01782    0.01028
 37 Ti   -0.00161    0.00925   -0.02739
 38 Ti    0.00118    0.00308    0.00344
 39 O     0.00959   -0.00536    0.00380
 40 O     0.00286   -0.00475    0.00385
 41 O     0.00259   -0.02362    0.02874
 42 O    -0.00341   -0.01261   -0.01007
 43 Ti   -0.00028    0.00382    0.03267
 44 Ti    0.29397   -0.19589    0.15539
 45 O    -0.01445   -0.05739   -0.12836
 46 O     0.06445   -0.02522    0.08684
 47 O     0.08805    0.00800   -0.01641
 48 O     0.00006   -0.00049    1.98199
 49 Ti   -0.00014   -0.00069   -3.01135
 50 Ti    0.00011    0.00217    3.23638
 51 O    -2.33856   -0.00035   -1.01761
 52 O     2.33829   -0.00030   -1.01752
 53 O    -0.00139    0.01590    0.69860
 54 O    -0.00038   -0.00042   -1.94612
 55 Ti    0.00570   -0.00958    2.37817
 56 Ti   -0.00493   -0.05414   -0.30153
 57 O    -0.70981    0.02983   -0.04023
 58 O     0.70285    0.02708   -0.05487
 59 O    -0.00841    0.04730   -1.24746
 60 O     0.00568   -0.00881    0.00110
 61 Ti   -0.00588   -0.00446   -0.02252
 62 Ti   -0.00738    0.00255    0.02383
 63 O     0.00192   -0.01842    0.00646
 64 O     0.00309    0.00145   -0.00499
 65 O     0.01378   -0.00734    0.01933
 66 O    -0.00053    0.00294   -0.03325
 67 Ti   -0.01665    0.03111    0.02850
 68 Ti    0.01754   -0.02602   -0.01637
 69 O    -0.04809   -0.00630   -0.05106
 70 O     0.06294   -0.01296    0.16296
 71 O     0.00121   -0.02803   -0.02314
 72 N    -0.03647   -0.05999    0.03860
 73 N     0.10743   -0.06364    0.38956
 74 O    -0.36816    0.24185   -0.53198

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.788735    3.566953   26.667289    ( 0.0000,  0.0000,  0.0000)
  73 N      3.719166    3.941955   26.203540    ( 0.0000,  0.0000,  0.0000)
  74 O      3.507828    4.418532   23.623000    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:40:53  -2.15   +inf  -616.538209    4      1      
iter:   2  04:43:48  -2.78  -3.44  -616.555448    3      1      
iter:   3  04:46:42  -3.09  -3.29  -616.544891    3      1      
iter:   4  04:49:34  -3.33  -3.71  -616.545990    3      1      
iter:   5  04:52:25  -3.47  -3.75  -616.544808    3      1      
iter:   6  04:55:17  -3.02  -3.77  -616.545764    4      1      
iter:   7  04:58:09  -3.45  -4.07  -616.546726    2      1      
iter:   8  05:01:01  -3.74  -3.97  -616.547108    3      1      
iter:   9  05:03:52  -4.21  -3.97  -616.545956    3      1      
iter:  10  05:06:44  -4.24  -4.10  -616.546040    3      1      
iter:  11  05:09:35  -4.24  -4.12  -616.545742    2      1      
iter:  12  05:12:27  -3.39  -4.18  -616.546715    3      1      
iter:  13  05:15:18  -4.15  -3.90  -616.545536    3      1      
iter:  14  05:18:11  -3.79  -4.04  -616.545046    3      1      
iter:  15  05:21:03  -5.02  -4.13  -616.544741    3      1      
iter:  16  05:23:45  -5.17  -4.02  -616.546151    3      1      
iter:  17  05:26:26  -4.51  -4.12  -616.546773    3      1      
iter:  18  05:29:06  -3.96  -4.06  -616.545355    3      1      
iter:  19  05:31:47  -4.06  -4.45  -616.545498    1      1      
iter:  20  05:34:27  -4.80  -4.59  -616.545375    2      1      
iter:  21  05:37:08  -5.53  -4.68  -616.545563    3      1      
iter:  22  05:39:49  -5.51  -4.74  -616.545441    2      1      
iter:  23  05:42:29  -4.88  -4.81  -616.545497    2      1      
iter:  24  05:45:10  -5.83  -4.91  -616.545399    2      1      
iter:  25  05:47:50  -5.43  -4.82  -616.545459    2      1      
iter:  26  05:50:31  -6.04  -4.87  -616.545487    2      1      
iter:  27  05:53:12  -6.47  -5.10  -616.545494    2      1      
iter:  28  05:55:52  -5.55  -5.17  -616.545593    2      1      
iter:  29  05:58:33  -5.58  -4.93  -616.545473    2      1      
iter:  30  06:01:13  -5.47  -5.28  -616.545537    2      1      
iter:  31  06:03:54  -6.88  -5.22  -616.545482    2      1      
iter:  32  06:06:34  -5.89  -5.29  -616.545508    2      1      
iter:  33  06:09:15  -6.36  -5.35  -616.545510    2      1      
iter:  34  06:11:56  -6.26  -5.60  -616.545496    2      1      
iter:  35  06:14:37  -6.54  -5.47  -616.545503    2      1      
iter:  36  06:17:18  -7.59  -5.85  -616.545504    2      1      

Converged after 36 iterations.

Dipole moment: (-48.288343, -51.068709, -0.945647) |e|*Ang

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

Kinetic:       +667.474235
Potential:     -826.952689
External:        +0.000000
XC:            -488.434979
Entropy (-ST):   -0.519732
Local:          +31.627794
--------------------------
Free energy:   -616.805370
Extrapolated:  -616.545504

Fermi level: -7.62846

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80173    0.18884
  0   295     -7.68280    0.14058
  0   296     -7.50452    0.04990
  0   297     -6.47675    0.00000

  1   294     -7.78711    0.36894
  1   295     -7.75860    0.34937
  1   296     -7.56173    0.15072
  1   297     -6.24895    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00068    1.98194
  1 Ti   -0.00007    0.00516   -3.01817
  2 Ti    0.00008   -0.00124    3.23734
  3 O    -2.33974   -0.00033   -1.01806
  4 O     2.33948   -0.00033   -1.01804
  5 O    -0.00019   -0.00493    0.67465
  6 O    -0.00032    0.00372   -1.94681
  7 Ti    0.00320    0.00291    2.35732
  8 Ti   -0.00177    0.08493   -0.27124
  9 O    -0.65991    0.00310   -0.08188
 10 O     0.65408    0.00997   -0.09297
 11 O    -0.01003    0.02186   -1.24317
 12 O     0.00012    0.00262    0.00977
 13 Ti    0.00420   -0.01029   -0.02109
 14 Ti   -0.00301   -0.02703    0.00352
 15 O    -0.00133   -0.01701    0.00261
 16 O     0.00572   -0.00561   -0.01126
 17 O     0.01329    0.00795    0.03829
 18 O     0.00810   -0.00493    0.00169
 19 Ti   -0.00371   -0.02462    0.02604
 20 Ti   -0.02057   -0.02278   -0.24106
 21 O    -0.06113    0.04399    0.06220
 22 O     0.04891    0.04753    0.04570
 23 O    -0.01444    0.00894   -0.01451
 24 O     0.00002    0.00205    1.98121
 25 Ti    0.00000   -0.00671   -3.00469
 26 Ti    0.00010   -0.00025    3.23570
 27 O    -2.33909    0.00081   -1.01752
 28 O     2.33883    0.00085   -1.01754
 29 O    -0.00086    0.00865    0.68443
 30 O    -0.00032    0.00421   -1.94552
 31 Ti    0.00242    0.01278    2.37897
 32 Ti   -0.00407   -0.02438   -0.25703
 33 O    -0.70222    0.02527   -0.05168
 34 O     0.69864    0.02201   -0.05847
 35 O    -0.01147    0.03586   -1.23853
 36 O     0.00082   -0.01812    0.01235
 37 Ti   -0.00235    0.00887   -0.03192
 38 Ti    0.00136    0.00367    0.00278
 39 O     0.01033   -0.00577    0.00396
 40 O     0.00242   -0.00540    0.00398
 41 O     0.00313   -0.02468    0.03501
 42 O    -0.00346   -0.01396   -0.00739
 43 Ti    0.00463    0.00053    0.03191
 44 Ti    0.34171   -0.23380    0.27620
 45 O    -0.01671   -0.04628   -0.14840
 46 O     0.07458   -0.00875    0.09192
 47 O     0.10049    0.00791   -0.01551
 48 O     0.00006   -0.00052    1.98346
 49 Ti   -0.00014   -0.00068   -3.01111
 50 Ti    0.00011    0.00217    3.23684
 51 O    -2.33863   -0.00035   -1.01729
 52 O     2.33835   -0.00030   -1.01720
 53 O    -0.00140    0.01590    0.69905
 54 O    -0.00038   -0.00044   -1.94633
 55 Ti    0.00573   -0.00965    2.37862
 56 Ti   -0.00492   -0.05408   -0.30191
 57 O    -0.71002    0.02980   -0.04030
 58 O     0.70307    0.02705   -0.05494
 59 O    -0.00838    0.04730   -1.24778
 60 O     0.00565   -0.00877    0.00229
 61 Ti   -0.00596   -0.00260   -0.02576
 62 Ti   -0.00767    0.00217    0.02442
 63 O     0.00267   -0.01884    0.00652
 64 O     0.00248    0.00131   -0.00505
 65 O     0.01364   -0.00760    0.02351
 66 O    -0.00036    0.00243   -0.03123
 67 Ti   -0.01919    0.03753    0.02601
 68 Ti    0.02111   -0.01331   -0.02555
 69 O    -0.06414   -0.02153   -0.04515
 70 O     0.07620   -0.02925    0.18890
 71 O     0.00200   -0.02978   -0.02444
 72 N    -0.09560   -0.07262    0.05766
 73 N     0.11438   -0.12750    0.36372
 74 O    -0.45995    0.22097   -0.64613

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.778506    3.570736   26.695361    ( 0.0000,  0.0000,  0.0000)
  73 N      3.706082    3.928912   26.213454    ( 0.0000,  0.0000,  0.0000)
  74 O      3.525030    4.398175   23.624208    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:24:27  -2.25   +inf  -616.528995    4      1      
iter:   2  06:27:22  -2.84  -3.29  -616.560625    3      1      
iter:   3  06:30:18  -3.16  -3.10  -616.535507    3      1      
iter:   4  06:33:11  -3.41  -3.76  -616.536121    2      1      
iter:   5  06:36:04  -3.61  -3.77  -616.536625    2      1      
iter:   6  06:38:55  -3.70  -3.76  -616.537872    3      1      
iter:   7  06:41:47  -3.32  -3.73  -616.534268    3      1      
iter:   8  06:44:38  -4.04  -4.03  -616.535091    2      1      
iter:   9  06:47:30  -4.25  -4.14  -616.535007    3      1      
iter:  10  06:50:21  -4.34  -4.19  -616.535198    3      1      
iter:  11  06:53:13  -4.53  -4.34  -616.534871    3      1      
iter:  12  06:56:04  -4.90  -4.28  -616.535842    3      1      
iter:  13  06:58:55  -5.13  -4.34  -616.535463    2      1      
iter:  14  07:01:48  -5.44  -4.53  -616.535177    2      1      
iter:  15  07:04:29  -5.85  -4.73  -616.535256    2      1      
iter:  16  07:07:10  -6.02  -4.88  -616.535146    2      1      
iter:  17  07:09:52  -6.30  -4.87  -616.535324    3      1      
iter:  18  07:12:33  -6.48  -5.04  -616.535225    2      1      
iter:  19  07:15:14  -6.86  -5.20  -616.535241    2      1      
iter:  20  07:17:57  -6.89  -5.42  -616.535263    2      1      
iter:  21  07:20:38  -7.23  -5.47  -616.535263    1      1      
iter:  22  07:23:18  -7.39  -5.73  -616.535253    2      1      
iter:  23  07:25:59  -7.62  -5.76  -616.535274    2      1      

Converged after 23 iterations.

Dipole moment: (-48.291633, -51.066307, -0.940767) |e|*Ang

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

Kinetic:       +667.140416
Potential:     -826.678452
External:        +0.000000
XC:            -488.364482
Entropy (-ST):   -0.520070
Local:          +31.627280
--------------------------
Free energy:   -616.795309
Extrapolated:  -616.535274

Fermi level: -7.62389

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79731    0.18888
  0   295     -7.68038    0.14168
  0   296     -7.50114    0.05036
  0   297     -6.47233    0.00000

  1   294     -7.78370    0.36966
  1   295     -7.75445    0.34967
  1   296     -7.55835    0.15190
  1   297     -6.24453    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00068    1.98201
  1 Ti   -0.00007    0.00514   -3.01833
  2 Ti    0.00008   -0.00125    3.23745
  3 O    -2.33982   -0.00033   -1.01805
  4 O     2.33956   -0.00034   -1.01802
  5 O    -0.00019   -0.00492    0.67499
  6 O    -0.00032    0.00371   -1.94678
  7 Ti    0.00319    0.00297    2.35751
  8 Ti   -0.00175    0.08489   -0.27190
  9 O    -0.66006    0.00309   -0.08181
 10 O     0.65424    0.00997   -0.09289
 11 O    -0.01002    0.02187   -1.24311
 12 O     0.00011    0.00266    0.01117
 13 Ti    0.00451   -0.01120   -0.02333
 14 Ti   -0.00299   -0.02722   -0.00024
 15 O    -0.00112   -0.01610    0.00295
 16 O     0.00549   -0.00491   -0.01112
 17 O     0.01382    0.00903    0.04363
 18 O     0.00715   -0.00303    0.00569
 19 Ti   -0.00434   -0.02749    0.02687
 20 Ti   -0.02616   -0.03638   -0.24391
 21 O    -0.06445    0.04410    0.06131
 22 O     0.05166    0.04850    0.04493
 23 O    -0.01527    0.01208   -0.01598
 24 O     0.00002    0.00204    1.98129
 25 Ti    0.00000   -0.00671   -3.00488
 26 Ti    0.00010   -0.00024    3.23580
 27 O    -2.33918    0.00082   -1.01751
 28 O     2.33892    0.00085   -1.01753
 29 O    -0.00086    0.00865    0.68486
 30 O    -0.00032    0.00423   -1.94549
 31 Ti    0.00242    0.01271    2.37918
 32 Ti   -0.00407   -0.02442   -0.25791
 33 O    -0.70240    0.02530   -0.05160
 34 O     0.69881    0.02203   -0.05838
 35 O    -0.01148    0.03584   -1.23854
 36 O     0.00082   -0.01837    0.01435
 37 Ti   -0.00296    0.00869   -0.03599
 38 Ti    0.00145    0.00425    0.00174
 39 O     0.01087   -0.00626    0.00419
 40 O     0.00205   -0.00602    0.00431
 41 O     0.00355   -0.02583    0.04141
 42 O    -0.00384   -0.01516   -0.00463
 43 Ti    0.00939   -0.00206    0.03202
 44 Ti    0.37967   -0.27495    0.37544
 45 O    -0.01786   -0.03500   -0.16497
 46 O     0.08351    0.00567    0.09171
 47 O     0.10701    0.00771   -0.01394
 48 O     0.00006   -0.00053    1.98353
 49 Ti   -0.00014   -0.00067   -3.01130
 50 Ti    0.00011    0.00217    3.23695
 51 O    -2.33871   -0.00035   -1.01728
 52 O     2.33843   -0.00030   -1.01719
 53 O    -0.00140    0.01589    0.69937
 54 O    -0.00038   -0.00046   -1.94630
 55 Ti    0.00574   -0.00965    2.37878
 56 Ti   -0.00490   -0.05403   -0.30254
 57 O    -0.71017    0.02979   -0.04024
 58 O     0.70321    0.02703   -0.05488
 59 O    -0.00836    0.04733   -1.24780
 60 O     0.00563   -0.00871    0.00348
 61 Ti   -0.00589   -0.00096   -0.02847
 62 Ti   -0.00794    0.00178    0.02473
 63 O     0.00326   -0.01924    0.00663
 64 O     0.00196    0.00109   -0.00500
 65 O     0.01348   -0.00783    0.02745
 66 O    -0.00013    0.00188   -0.02947
 67 Ti   -0.02287    0.04348    0.02359
 68 Ti    0.02466   -0.00294   -0.03429
 69 O    -0.07875   -0.03646   -0.03593
 70 O     0.08779   -0.04369    0.21021
 71 O     0.00248   -0.03131   -0.02540
 72 N    -0.14650   -0.05867    0.00503
 73 N     0.10729   -0.09853    0.37448
 74 O    -0.49573    0.32113   -0.75069

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.774958    3.571336   26.689950    ( 0.0000,  0.0000,  0.0000)
  73 N      3.699479    3.923028   26.205765    ( 0.0000,  0.0000,  0.0000)
  74 O      3.509753    4.393234   23.625767    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:45:31  -2.95   +inf  -616.561971    4      1      
iter:   2  07:48:24  -3.34  -3.04  -616.561258    4      1      
iter:   3  07:51:16  -3.85  -2.83  -616.544283    3      1      
iter:   4  07:54:09  -4.22  -3.51  -616.537180    3      1      
iter:   5  07:57:03  -4.13  -3.79  -616.533615    3      1      
iter:   6  07:59:57  -4.20  -3.69  -616.538571    4      1      
iter:   7  08:02:49  -4.62  -3.89  -616.537675    2      1      
iter:   8  08:05:41  -4.76  -4.02  -616.536128    3      1      
iter:   9  08:08:32  -4.86  -4.29  -616.536397    3      1      
iter:  10  08:11:25  -5.22  -4.36  -616.536316    2      1      
iter:  11  08:14:18  -5.54  -4.39  -616.536229    3      1      
iter:  12  08:17:10  -5.61  -4.47  -616.536098    2      1      
iter:  13  08:20:02  -5.64  -4.66  -616.536094    3      1      
iter:  14  08:22:54  -6.08  -4.71  -616.535949    2      1      
iter:  15  08:25:46  -6.19  -4.71  -616.536210    3      1      
iter:  16  08:28:27  -6.31  -4.76  -616.536160    2      1      
iter:  17  08:31:08  -6.74  -5.09  -616.536182    2      1      
iter:  18  08:33:47  -7.01  -5.11  -616.536120    2      1      
iter:  19  08:36:28  -7.11  -5.30  -616.536157    2      1      
iter:  20  08:39:08  -7.36  -5.39  -616.536130    2      1      
iter:  21  08:41:48  -7.67  -5.54  -616.536128    2      1      

Converged after 21 iterations.

Dipole moment: (-48.288337, -51.065688, -0.943164) |e|*Ang

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

Kinetic:       +667.773623
Potential:     -827.181672
External:        +0.000000
XC:            -488.494024
Entropy (-ST):   -0.520037
Local:          +31.625963
--------------------------
Free energy:   -616.796147
Extrapolated:  -616.536128

Fermi level: -7.62614

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79950    0.18886
  0   295     -7.68226    0.14150
  0   296     -7.50311    0.05025
  0   297     -6.47452    0.00000

  1   294     -7.78579    0.36957
  1   295     -7.75680    0.34975
  1   296     -7.56032    0.15163
  1   297     -6.24672    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00068    1.98170
  1 Ti   -0.00007    0.00515   -3.01845
  2 Ti    0.00008   -0.00124    3.23719
  3 O    -2.33973   -0.00033   -1.01817
  4 O     2.33947   -0.00033   -1.01815
  5 O    -0.00019   -0.00492    0.67494
  6 O    -0.00032    0.00371   -1.94680
  7 Ti    0.00321    0.00300    2.35748
  8 Ti   -0.00177    0.08490   -0.27184
  9 O    -0.66004    0.00309   -0.08177
 10 O     0.65421    0.00997   -0.09287
 11 O    -0.01003    0.02188   -1.24311
 12 O     0.00012    0.00266    0.01093
 13 Ti    0.00425   -0.01132   -0.02314
 14 Ti   -0.00290   -0.02745   -0.00042
 15 O    -0.00117   -0.01594    0.00277
 16 O     0.00556   -0.00471   -0.01111
 17 O     0.01369    0.00895    0.04293
 18 O     0.00735   -0.00309    0.00530
 19 Ti   -0.00386   -0.02796    0.02725
 20 Ti   -0.02569   -0.03442   -0.24129
 21 O    -0.06378    0.04414    0.06184
 22 O     0.05172    0.04846    0.04536
 23 O    -0.01482    0.01201   -0.01503
 24 O     0.00002    0.00205    1.98097
 25 Ti    0.00000   -0.00672   -3.00499
 26 Ti    0.00010   -0.00025    3.23553
 27 O    -2.33909    0.00081   -1.01763
 28 O     2.33883    0.00085   -1.01766
 29 O    -0.00086    0.00865    0.68477
 30 O    -0.00032    0.00422   -1.94551
 31 Ti    0.00242    0.01269    2.37913
 32 Ti   -0.00407   -0.02442   -0.25776
 33 O    -0.70238    0.02529   -0.05157
 34 O     0.69880    0.02203   -0.05835
 35 O    -0.01147    0.03584   -1.23850
 36 O     0.00082   -0.01842    0.01393
 37 Ti   -0.00276    0.00905   -0.03563
 38 Ti    0.00139    0.00446    0.00133
 39 O     0.01066   -0.00630    0.00424
 40 O     0.00216   -0.00594    0.00431
 41 O     0.00314   -0.02599    0.04006
 42 O    -0.00363   -0.01532   -0.00477
 43 Ti    0.00964   -0.00230    0.03290
 44 Ti    0.35643   -0.28321    0.37593
 45 O    -0.01649   -0.03449   -0.16035
 46 O     0.07958    0.00402    0.08239
 47 O     0.10144    0.00764   -0.01299
 48 O     0.00006   -0.00053    1.98321
 49 Ti   -0.00014   -0.00067   -3.01141
 50 Ti    0.00011    0.00218    3.23667
 51 O    -2.33862   -0.00035   -1.01741
 52 O     2.33834   -0.00030   -1.01732
 53 O    -0.00140    0.01590    0.69930
 54 O    -0.00038   -0.00045   -1.94632
 55 Ti    0.00574   -0.00965    2.37875
 56 Ti   -0.00492   -0.05404   -0.30241
 57 O    -0.71014    0.02979   -0.04020
 58 O     0.70319    0.02703   -0.05484
 59 O    -0.00837    0.04733   -1.24780
 60 O     0.00564   -0.00869    0.00320
 61 Ti   -0.00578   -0.00111   -0.02789
 62 Ti   -0.00780    0.00179    0.02528
 63 O     0.00311   -0.01937    0.00662
 64 O     0.00203    0.00082   -0.00502
 65 O     0.01341   -0.00774    0.02683
 66 O     0.00001    0.00210   -0.03025
 67 Ti   -0.02195    0.04414    0.02362
 68 Ti    0.02446   -0.00428   -0.03359
 69 O    -0.07862   -0.03684   -0.02599
 70 O     0.08638   -0.04302    0.20655
 71 O     0.00274   -0.03082   -0.02465
 72 N    -0.59719   -0.21730    0.24468
 73 N     0.56566    0.09538    0.14101
 74 O    -0.48232    0.30410   -0.74924

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.761831    3.573662   26.676423    ( 0.0000,  0.0000,  0.0000)
  73 N      3.689037    3.910459   26.180896    ( 0.0000,  0.0000,  0.0000)
  74 O      3.471623    4.384574   23.627384    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:48:56  -2.18   +inf  -616.540698    4      1      
iter:   2  08:51:49  -2.87  -3.55  -616.537931    3      1      
iter:   3  08:54:42  -3.20  -3.40  -616.544579    2      1      
iter:   4  08:57:35  -3.43  -3.64  -616.543928    3      1      
iter:   5  09:00:27  -3.42  -3.72  -616.541559    4      1      
iter:   6  09:03:19  -3.43  -3.96  -616.541948    4      1      
iter:   7  09:06:11  -3.96  -4.03  -616.541795    3      1      
iter:   8  09:09:03  -4.17  -4.20  -616.541995    3      1      
iter:   9  09:11:55  -4.30  -4.31  -616.542364    3      1      
iter:  10  09:14:48  -4.51  -4.29  -616.542037    3      1      
iter:  11  09:17:40  -4.89  -4.46  -616.542131    3      1      
iter:  12  09:20:31  -5.05  -4.51  -616.541985    3      1      
iter:  13  09:23:23  -5.45  -4.66  -616.542200    2      1      
iter:  14  09:26:15  -5.64  -4.65  -616.541892    3      1      
iter:  15  09:29:07  -5.64  -4.73  -616.541966    3      1      
iter:  16  09:31:59  -5.71  -4.80  -616.541979    3      1      
iter:  17  09:34:50  -6.13  -4.96  -616.542030    2      1      
iter:  18  09:37:42  -6.60  -5.16  -616.542038    2      1      
iter:  19  09:40:34  -6.67  -5.24  -616.542039    2      1      
iter:  20  09:43:27  -6.79  -5.34  -616.542106    2      1      
iter:  21  09:46:20  -6.95  -5.32  -616.542039    2      1      
iter:  22  09:49:13  -7.45  -5.38  -616.542049    2      1      

Converged after 22 iterations.

Dipole moment: (-48.279891, -51.064273, -0.951747) |e|*Ang

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

Kinetic:       +667.590405
Potential:     -827.032668
External:        +0.000000
XC:            -488.461895
Entropy (-ST):   -0.519893
Local:          +31.622056
--------------------------
Free energy:   -616.801996
Extrapolated:  -616.542049

Fermi level: -7.63405

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80726    0.18882
  0   295     -7.68881    0.14079
  0   296     -7.51011    0.04990
  0   297     -6.48228    0.00000

  1   294     -7.79306    0.36917
  1   295     -7.76476    0.34979
  1   296     -7.56731    0.15070
  1   297     -6.25448    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00068    1.98237
  1 Ti   -0.00008    0.00515   -3.01811
  2 Ti    0.00008   -0.00124    3.23740
  3 O    -2.33971   -0.00033   -1.01802
  4 O     2.33945   -0.00033   -1.01799
  5 O    -0.00019   -0.00492    0.67475
  6 O    -0.00032    0.00372   -1.94672
  7 Ti    0.00324    0.00302    2.35741
  8 Ti   -0.00181    0.08492   -0.27140
  9 O    -0.65995    0.00309   -0.08176
 10 O     0.65410    0.00997   -0.09289
 11 O    -0.01005    0.02190   -1.24306
 12 O     0.00014    0.00271    0.01024
 13 Ti    0.00361   -0.01141   -0.02176
 14 Ti   -0.00269   -0.02779    0.00011
 15 O    -0.00129   -0.01572    0.00240
 16 O     0.00575   -0.00440   -0.01108
 17 O     0.01335    0.00856    0.04022
 18 O     0.00796   -0.00355    0.00381
 19 Ti   -0.00266   -0.02873    0.02584
 20 Ti   -0.02354   -0.02623   -0.23661
 21 O    -0.06114    0.04398    0.06132
 22 O     0.05081    0.04807    0.04446
 23 O    -0.01392    0.01144   -0.01715
 24 O     0.00002    0.00205    1.98165
 25 Ti    0.00000   -0.00673   -3.00465
 26 Ti    0.00010   -0.00025    3.23575
 27 O    -2.33906    0.00082   -1.01748
 28 O     2.33880    0.00085   -1.01750
 29 O    -0.00085    0.00865    0.68451
 30 O    -0.00032    0.00423   -1.94543
 31 Ti    0.00240    0.01269    2.37904
 32 Ti   -0.00408   -0.02442   -0.25717
 33 O    -0.70228    0.02528   -0.05158
 34 O     0.69871    0.02202   -0.05836
 35 O    -0.01143    0.03583   -1.23840
 36 O     0.00083   -0.01848    0.01272
 37 Ti   -0.00214    0.00995   -0.03359
 38 Ti    0.00123    0.00463    0.00090
 39 O     0.01005   -0.00632    0.00425
 40 O     0.00249   -0.00565    0.00424
 41 O     0.00232   -0.02639    0.03543
 42 O    -0.00336   -0.01555   -0.00552
 43 Ti    0.00907   -0.00105    0.03325
 44 Ti    0.29348   -0.29906    0.32804
 45 O    -0.01150   -0.03752   -0.15052
 46 O     0.06690   -0.00477    0.05668
 47 O     0.08697    0.00789   -0.01413
 48 O     0.00006   -0.00052    1.98389
 49 Ti   -0.00014   -0.00066   -3.01106
 50 Ti    0.00011    0.00218    3.23689
 51 O    -2.33859   -0.00035   -1.01725
 52 O     2.33832   -0.00030   -1.01716
 53 O    -0.00139    0.01589    0.69911
 54 O    -0.00038   -0.00046   -1.94623
 55 Ti    0.00572   -0.00967    2.37866
 56 Ti   -0.00496   -0.05406   -0.30195
 57 O    -0.71003    0.02981   -0.04022
 58 O     0.70308    0.02705   -0.05486
 59 O    -0.00840    0.04732   -1.24776
 60 O     0.00567   -0.00869    0.00241
 61 Ti   -0.00548   -0.00180   -0.02554
 62 Ti   -0.00746    0.00191    0.02701
 63 O     0.00260   -0.01961    0.00653
 64 O     0.00230    0.00025   -0.00510
 65 O     0.01337   -0.00733    0.02438
 66 O     0.00018    0.00281   -0.03238
 67 Ti   -0.01943    0.04361    0.02301
 68 Ti    0.02331   -0.01047   -0.03213
 69 O    -0.07405   -0.03280   -0.00620
 70 O     0.07944   -0.03623    0.19275
 71 O     0.00303   -0.02983   -0.02659
 72 N    -0.31984   -0.15174    0.13599
 73 N     0.24286   -0.01261    0.34805
 74 O    -0.38508    0.37432   -0.74497

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.763891    3.571332   26.642596    ( 0.0000,  0.0000,  0.0000)
  73 N      3.693392    3.914896   26.157400    ( 0.0000,  0.0000,  0.0000)
  74 O      3.434773    4.400114   23.626596    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:59:16  -2.13   +inf  -616.597604    3      1      
iter:   2  10:02:08  -2.70  -2.88  -616.614710    4      1      
iter:   3  10:05:00  -3.14  -2.69  -616.570049    3      1      
iter:   4  10:07:52  -3.45  -3.21  -616.556311    3      1      
iter:   5  10:10:46  -3.63  -3.51  -616.553221    3      1      
iter:   6  10:13:40  -3.44  -3.69  -616.572856    4      1      
iter:   7  10:16:36  -3.30  -3.19  -616.559520    3      1      
iter:   8  10:19:29  -3.73  -3.51  -616.552090    3      1      
iter:   9  10:22:22  -4.32  -3.99  -616.552730    2      1      
iter:  10  10:25:15  -4.68  -4.01  -616.551831    3      1      
iter:  11  10:28:06  -4.76  -4.13  -616.551656    3      1      
iter:  12  10:30:58  -4.70  -4.17  -616.551939    3      1      
iter:  13  10:33:49  -4.35  -4.38  -616.552249    3      1      
iter:  14  10:36:41  -5.09  -4.43  -616.551803    2      1      
iter:  15  10:39:33  -5.59  -4.57  -616.551865    2      1      
iter:  16  10:42:24  -5.25  -4.61  -616.551856    2      1      
iter:  17  10:45:16  -5.59  -4.53  -616.551733    3      1      
iter:  18  10:48:08  -5.52  -4.79  -616.551737    2      1      
iter:  19  10:50:59  -5.87  -4.76  -616.551844    2      1      
iter:  20  10:53:51  -5.63  -5.09  -616.551885    2      1      
iter:  21  10:56:43  -6.65  -5.22  -616.551853    2      1      
iter:  22  10:59:35  -6.09  -5.30  -616.551885    2      1      
iter:  23  11:02:27  -6.50  -5.50  -616.551844    2      1      
iter:  24  11:05:19  -6.92  -5.47  -616.551876    2      1      
iter:  25  11:08:01  -7.60  -5.57  -616.551872    2      1      

Converged after 25 iterations.

Dipole moment: (-48.272264, -51.066253, -0.957595) |e|*Ang

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

Kinetic:       +668.159666
Potential:     -827.490600
External:        +0.000000
XC:            -488.580418
Entropy (-ST):   -0.519479
Local:          +31.619220
--------------------------
Free energy:   -616.811611
Extrapolated:  -616.551872

Fermi level: -7.63955

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.81269    0.18880
  0   295     -7.69170    0.13944
  0   296     -7.51410    0.04932
  0   297     -6.48771    0.00000

  1   294     -7.79709    0.36825
  1   295     -7.76972    0.34939
  1   296     -7.57129    0.14919
  1   297     -6.25991    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00067    1.98213
  1 Ti   -0.00008    0.00515   -3.01764
  2 Ti    0.00008   -0.00124    3.23702
  3 O    -2.33962   -0.00033   -1.01806
  4 O     2.33936   -0.00034   -1.01803
  5 O    -0.00019   -0.00492    0.67453
  6 O    -0.00032    0.00371   -1.94673
  7 Ti    0.00328    0.00298    2.35749
  8 Ti   -0.00185    0.08497   -0.27023
  9 O    -0.65974    0.00309   -0.08199
 10 O     0.65387    0.00997   -0.09315
 11 O    -0.01006    0.02187   -1.24305
 12 O     0.00015    0.00267    0.00867
 13 Ti    0.00294   -0.01065   -0.01905
 14 Ti   -0.00252   -0.02776    0.00379
 15 O    -0.00154   -0.01647    0.00183
 16 O     0.00607   -0.00493   -0.01122
 17 O     0.01274    0.00740    0.03378
 18 O     0.00916   -0.00550   -0.00066
 19 Ti   -0.00151   -0.02663    0.02552
 20 Ti   -0.01804   -0.01043   -0.23114
 21 O    -0.05675    0.04388    0.06304
 22 O     0.04785    0.04710    0.04602
 23 O    -0.01271    0.00795   -0.01384
 24 O     0.00002    0.00205    1.98141
 25 Ti    0.00000   -0.00674   -3.00414
 26 Ti    0.00010   -0.00025    3.23539
 27 O    -2.33897    0.00081   -1.01752
 28 O     2.33871    0.00085   -1.01754
 29 O    -0.00085    0.00865    0.68417
 30 O    -0.00032    0.00422   -1.94545
 31 Ti    0.00239    0.01273    2.37912
 32 Ti   -0.00410   -0.02440   -0.25573
 33 O    -0.70205    0.02523   -0.05184
 34 O     0.69849    0.02198   -0.05862
 35 O    -0.01139    0.03583   -1.23836
 36 O     0.00082   -0.01830    0.01040
 37 Ti   -0.00137    0.01064   -0.02889
 38 Ti    0.00113    0.00414    0.00182
 39 O     0.00921   -0.00595    0.00398
 40 O     0.00301   -0.00498    0.00386
 41 O     0.00144   -0.02547    0.02692
 42 O    -0.00288   -0.01461   -0.00862
 43 Ti    0.00546    0.00159    0.03389
 44 Ti    0.23787   -0.26420    0.20723
 45 O    -0.00751   -0.05046   -0.12770
 46 O     0.05224   -0.02383    0.04443
 47 O     0.07240    0.00833   -0.01339
 48 O     0.00006   -0.00051    1.98364
 49 Ti   -0.00014   -0.00066   -3.01056
 50 Ti    0.00011    0.00218    3.23652
 51 O    -2.33851   -0.00035   -1.01729
 52 O     2.33823   -0.00030   -1.01720
 53 O    -0.00139    0.01590    0.69890
 54 O    -0.00038   -0.00044   -1.94625
 55 Ti    0.00570   -0.00967    2.37873
 56 Ti   -0.00500   -0.05411   -0.30083
 57 O    -0.70982    0.02985   -0.04047
 58 O     0.70288    0.02708   -0.05512
 59 O    -0.00843    0.04730   -1.24772
 60 O     0.00570   -0.00868    0.00102
 61 Ti   -0.00542   -0.00369   -0.02182
 62 Ti   -0.00699    0.00236    0.02751
 63 O     0.00177   -0.01924    0.00634
 64 O     0.00291    0.00025   -0.00519
 65 O     0.01350   -0.00690    0.01907
 66 O     0.00014    0.00374   -0.03501
 67 Ti   -0.01475    0.03834    0.02595
 68 Ti    0.01960   -0.02329   -0.02186
 69 O    -0.05788   -0.01576   -0.00341
 70 O     0.06490   -0.01819    0.16523
 71 O     0.00270   -0.02790   -0.02332
 72 N    -0.31796   -0.09290    0.12353
 73 N     0.30604    0.00326    0.30387
 74 O    -0.37523    0.33561   -0.62648

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.768222    3.568881   26.607125    ( 0.0000,  0.0000,  0.0000)
  73 N      3.700589    3.921914   26.134848    ( 0.0000,  0.0000,  0.0000)
  74 O      3.399416    4.418800   23.625775    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:15:08  -2.10   +inf  -616.586865    3      1      
iter:   2  11:18:00  -2.70  -2.97  -616.594595    3      1      
iter:   3  11:20:54  -3.11  -2.76  -616.571100    3      1      
iter:   4  11:23:49  -3.39  -3.29  -616.561805    3      1      
iter:   5  11:26:43  -3.58  -3.57  -616.560586    3      1      
iter:   6  11:29:37  -3.32  -3.66  -616.581972    4      1      
iter:   7  11:32:33  -3.02  -3.16  -616.564408    4      1      
iter:   8  11:35:26  -3.58  -3.58  -616.558806    3      1      
iter:   9  11:38:19  -4.19  -3.96  -616.558764    2      1      
iter:  10  11:41:12  -3.99  -4.00  -616.558730    3      1      
iter:  11  11:44:04  -3.99  -3.90  -616.557697    3      1      
iter:  12  11:46:57  -4.39  -4.35  -616.557883    2      1      
iter:  13  11:49:48  -3.92  -4.40  -616.557702    3      1      
iter:  14  11:52:41  -4.19  -4.25  -616.558180    2      1      
iter:  15  11:55:33  -5.28  -4.26  -616.558623    3      1      
iter:  16  11:58:27  -5.42  -4.28  -616.558311    2      1      
iter:  17  12:01:19  -4.46  -4.35  -616.558434    3      1      
iter:  18  12:04:11  -5.24  -4.51  -616.558061    2      1      
iter:  19  12:07:02  -5.67  -4.62  -616.558282    2      1      
iter:  20  12:09:44  -5.51  -4.69  -616.558063    2      1      
iter:  21  12:12:25  -6.32  -4.69  -616.558181    2      1      
iter:  22  12:15:06  -5.68  -4.84  -616.558306    2      1      
iter:  23  12:17:46  -6.40  -4.83  -616.558341    1      1      
iter:  24  12:20:28  -6.36  -4.88  -616.558152    2      1      
iter:  25  12:23:08  -6.99  -5.10  -616.558235    2      1      
iter:  26  12:25:48  -7.17  -5.18  -616.558158    2      1      
iter:  27  12:28:29  -6.86  -5.29  -616.558255    2      1      
iter:  28  12:31:10  -7.45  -5.23  -616.558227    2      1      

Converged after 28 iterations.

Dipole moment: (-48.265109, -51.068391, -0.962997) |e|*Ang

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

Kinetic:       +668.623730
Potential:     -827.866178
External:        +0.000000
XC:            -488.676453
Entropy (-ST):   -0.519038
Local:          +31.620192
--------------------------
Free energy:   -616.817746
Extrapolated:  -616.558227

Fermi level: -7.64451

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.81767    0.18880
  0   295     -7.69440    0.13827
  0   296     -7.51776    0.04882
  0   297     -6.49266    0.00000

  1   294     -7.80078    0.36744
  1   295     -7.77405    0.34892
  1   296     -7.57493    0.14789
  1   297     -6.26486    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00068    1.98240
  1 Ti   -0.00008    0.00515   -3.01756
  2 Ti    0.00008   -0.00125    3.23690
  3 O    -2.33959   -0.00033   -1.01790
  4 O     2.33933   -0.00034   -1.01787
  5 O    -0.00018   -0.00494    0.67424
  6 O    -0.00033    0.00370   -1.94683
  7 Ti    0.00332    0.00291    2.35735
  8 Ti   -0.00189    0.08503   -0.26941
  9 O    -0.65958    0.00310   -0.08202
 10 O     0.65369    0.00997   -0.09322
 11 O    -0.01008    0.02186   -1.24313
 12 O     0.00016    0.00265    0.00715
 13 Ti    0.00230   -0.00979   -0.01668
 14 Ti   -0.00234   -0.02748    0.00746
 15 O    -0.00176   -0.01727    0.00145
 16 O     0.00635   -0.00555   -0.01125
 17 O     0.01219    0.00650    0.02853
 18 O     0.01010   -0.00723   -0.00457
 19 Ti   -0.00049   -0.02406    0.02479
 20 Ti   -0.01366    0.00348   -0.22799
 21 O    -0.05273    0.04385    0.06429
 22 O     0.04534    0.04631    0.04662
 23 O    -0.01217    0.00497   -0.01227
 24 O     0.00002    0.00204    1.98171
 25 Ti    0.00001   -0.00674   -3.00403
 26 Ti    0.00010   -0.00025    3.23528
 27 O    -2.33894    0.00081   -1.01736
 28 O     2.33868    0.00085   -1.01738
 29 O    -0.00084    0.00865    0.68379
 30 O    -0.00032    0.00422   -1.94556
 31 Ti    0.00238    0.01278    2.37899
 32 Ti   -0.00411   -0.02438   -0.25470
 33 O    -0.70186    0.02519   -0.05189
 34 O     0.69833    0.02195   -0.05867
 35 O    -0.01135    0.03583   -1.23839
 36 O     0.00083   -0.01808    0.00822
 37 Ti   -0.00062    0.01112   -0.02440
 38 Ti    0.00099    0.00348    0.00289
 39 O     0.00852   -0.00558    0.00388
 40 O     0.00338   -0.00430    0.00371
 41 O     0.00080   -0.02451    0.02040
 42 O    -0.00271   -0.01347   -0.01117
 43 Ti    0.00223    0.00391    0.03369
 44 Ti    0.18918   -0.22983    0.09377
 45 O    -0.00710   -0.05934   -0.10232
 46 O     0.04138   -0.03994    0.03432
 47 O     0.05753    0.00835   -0.01425
 48 O     0.00006   -0.00052    1.98391
 49 Ti   -0.00014   -0.00065   -3.01045
 50 Ti    0.00011    0.00218    3.23641
 51 O    -2.33847   -0.00035   -1.01713
 52 O     2.33819   -0.00030   -1.01704
 53 O    -0.00138    0.01591    0.69864
 54 O    -0.00038   -0.00043   -1.94635
 55 Ti    0.00568   -0.00965    2.37860
 56 Ti   -0.00504   -0.05416   -0.30009
 57 O    -0.70966    0.02987   -0.04052
 58 O     0.70273    0.02711   -0.05517
 59 O    -0.00845    0.04728   -1.24774
 60 O     0.00574   -0.00872   -0.00037
 61 Ti   -0.00533   -0.00554   -0.01853
 62 Ti   -0.00655    0.00273    0.02749
 63 O     0.00099   -0.01883    0.00634
 64 O     0.00347    0.00032   -0.00510
 65 O     0.01359   -0.00663    0.01496
 66 O     0.00010    0.00430   -0.03697
 67 Ti   -0.01078    0.03300    0.02774
 68 Ti    0.01606   -0.03462   -0.01345
 69 O    -0.04357   -0.00208   -0.00339
 70 O     0.05171   -0.00270    0.13549
 71 O     0.00220   -0.02620   -0.02217
 72 N    -0.35330   -0.14874    0.18321
 73 N     0.35087    0.02595    0.32634
 74 O    -0.28753    0.23498   -0.52886

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.770012    3.567804   26.582665    ( 0.0000,  0.0000,  0.0000)
  73 N      3.705290    3.928581   26.117987    ( 0.0000,  0.0000,  0.0000)
  74 O      3.379920    4.439924   23.623112    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:38:18  -2.38   +inf  -616.566896    4      1      
iter:   2  12:41:13  -3.07  -3.37  -616.560515    3      1      
iter:   3  12:44:05  -3.43  -3.15  -616.566735    3      1      
iter:   4  12:46:57  -3.69  -3.59  -616.564195    3      1      
iter:   5  12:49:48  -3.85  -3.78  -616.563155    3      1      
iter:   6  12:52:40  -3.72  -3.90  -616.563197    3      1      
iter:   7  12:55:32  -3.68  -4.05  -616.561744    3      1      
iter:   8  12:58:24  -4.35  -4.09  -616.562694    3      1      
iter:   9  13:01:15  -3.95  -4.24  -616.563070    3      1      
iter:  10  13:04:07  -4.71  -4.08  -616.563075    3      1      
iter:  11  13:06:59  -4.80  -4.25  -616.562092    3      1      
iter:  12  13:09:51  -4.54  -4.36  -616.562690    3      1      
iter:  13  13:12:43  -5.10  -4.47  -616.562629    2      1      
iter:  14  13:15:35  -5.07  -4.57  -616.562599    3      1      
iter:  15  13:18:28  -5.45  -4.74  -616.562424    3      1      
iter:  16  13:21:20  -5.51  -4.72  -616.562392    2      1      
iter:  17  13:24:12  -6.33  -4.67  -616.562388    2      1      
iter:  18  13:27:04  -6.48  -4.71  -616.562390    2      1      
iter:  19  13:29:56  -6.10  -4.73  -616.562465    3      1      
iter:  20  13:32:48  -5.53  -4.89  -616.562367    3      1      
iter:  21  13:35:41  -6.08  -4.79  -616.562595    3      1      
iter:  22  13:38:33  -5.87  -4.92  -616.562526    2      1      
iter:  23  13:41:15  -6.56  -4.99  -616.562518    3      1      
iter:  24  13:43:56  -6.00  -5.09  -616.562486    2      1      
iter:  25  13:46:36  -6.05  -5.16  -616.562476    3      1      
iter:  26  13:49:17  -6.96  -5.28  -616.562499    2      1      
iter:  27  13:51:57  -6.43  -5.42  -616.562497    2      1      
iter:  28  13:54:37  -7.05  -5.45  -616.562526    2      1      
iter:  29  13:57:21  -7.24  -5.59  -616.562507    2      1      
iter:  30  14:00:02  -7.11  -5.63  -616.562524    2      1      
iter:  31  14:02:42  -7.29  -5.74  -616.562515    2      1      
iter:  32  14:05:24  -7.28  -5.81  -616.562510    2      1      
iter:  33  14:08:04  -8.27  -5.87  -616.562505    2      1      

Converged after 33 iterations.

Dipole moment: (-48.260780, -51.071100, -0.965324) |e|*Ang

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

Kinetic:       +668.762331
Potential:     -827.974209
External:        +0.000000
XC:            -488.707081
Entropy (-ST):   -0.518716
Local:          +31.615812
--------------------------
Free energy:   -616.821863
Extrapolated:  -616.562505

Fermi level: -7.64680

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.81977    0.18875
  0   295     -7.69488    0.13732
  0   296     -7.51904    0.04843
  0   297     -6.49480    0.00000

  1   294     -7.80206    0.36679
  1   295     -7.77569    0.34842
  1   296     -7.57621    0.14689
  1   297     -6.26700    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00066    1.98187
  1 Ti   -0.00008    0.00516   -3.01767
  2 Ti    0.00008   -0.00124    3.23684
  3 O    -2.33951   -0.00033   -1.01800
  4 O     2.33925   -0.00033   -1.01798
  5 O    -0.00018   -0.00493    0.67377
  6 O    -0.00033    0.00370   -1.94685
  7 Ti    0.00335    0.00287    2.35714
  8 Ti   -0.00192    0.08506   -0.26889
  9 O    -0.65946    0.00311   -0.08207
 10 O     0.65356    0.00999   -0.09328
 11 O    -0.01008    0.02184   -1.24318
 12 O     0.00016    0.00262    0.00587
 13 Ti    0.00196   -0.00908   -0.01467
 14 Ti   -0.00226   -0.02726    0.01064
 15 O    -0.00199   -0.01811    0.00109
 16 O     0.00661   -0.00629   -0.01140
 17 O     0.01186    0.00551    0.02385
 18 O     0.01068   -0.00886   -0.00808
 19 Ti    0.00019   -0.02164    0.02378
 20 Ti   -0.01093    0.01509   -0.22624
 21 O    -0.04964    0.04388    0.06531
 22 O     0.04306    0.04584    0.04746
 23 O    -0.01156    0.00201   -0.01064
 24 O     0.00002    0.00205    1.98117
 25 Ti    0.00001   -0.00675   -3.00411
 26 Ti    0.00010   -0.00025    3.23522
 27 O    -2.33886    0.00081   -1.01746
 28 O     2.33860    0.00085   -1.01748
 29 O    -0.00084    0.00864    0.68324
 30 O    -0.00032    0.00420   -1.94559
 31 Ti    0.00238    0.01281    2.37876
 32 Ti   -0.00412   -0.02436   -0.25400
 33 O    -0.70171    0.02515   -0.05195
 34 O     0.69818    0.02192   -0.05873
 35 O    -0.01133    0.03584   -1.23842
 36 O     0.00083   -0.01785    0.00642
 37 Ti   -0.00020    0.01130   -0.02092
 38 Ti    0.00093    0.00290    0.00368
 39 O     0.00799   -0.00517    0.00354
 40 O     0.00374   -0.00373    0.00332
 41 O     0.00037   -0.02339    0.01417
 42 O    -0.00257   -0.01236   -0.01361
 43 Ti    0.00082    0.00576    0.03280
 44 Ti    0.15701   -0.19019   -0.02804
 45 O    -0.00503   -0.07116   -0.08423
 46 O     0.03322   -0.05525    0.03347
 47 O     0.05042    0.00843   -0.01503
 48 O     0.00006   -0.00051    1.98338
 49 Ti   -0.00014   -0.00065   -3.01055
 50 Ti    0.00011    0.00218    3.23634
 51 O    -2.33839   -0.00035   -1.01724
 52 O     2.33812   -0.00030   -1.01715
 53 O    -0.00138    0.01591    0.69818
 54 O    -0.00038   -0.00042   -1.94638
 55 Ti    0.00567   -0.00965    2.37838
 56 Ti   -0.00506   -0.05419   -0.29962
 57 O    -0.70956    0.02988   -0.04058
 58 O     0.70263    0.02712   -0.05523
 59 O    -0.00847    0.04726   -1.24777
 60 O     0.00575   -0.00875   -0.00145
 61 Ti   -0.00530   -0.00695   -0.01612
 62 Ti   -0.00631    0.00309    0.02699
 63 O     0.00038   -0.01839    0.00616
 64 O     0.00397    0.00058   -0.00527
 65 O     0.01368   -0.00630    0.01090
 66 O     0.00002    0.00483   -0.03833
 67 Ti   -0.00786    0.02825    0.02941
 68 Ti    0.01384   -0.04543   -0.00484
 69 O    -0.02936    0.01350   -0.01190
 70 O     0.03891    0.01275    0.11155
 71 O     0.00206   -0.02482   -0.02060
 72 N    -0.15071   -0.08633    0.03377
 73 N     0.16742   -0.12191    0.46756
 74 O    -0.26313    0.22671   -0.39612

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.762802    3.570826   26.574062    ( 0.0000,  0.0000,  0.0000)
  73 N      3.698209    3.925817   26.105165    ( 0.0000,  0.0000,  0.0000)
  74 O      3.373426    4.457274   23.621308    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:15:12  -2.77   +inf  -616.571111    3      1      
iter:   2  14:18:05  -3.43  -3.31  -616.562720    2      1      
iter:   3  14:20:58  -3.85  -3.08  -616.565734    3      1      
iter:   4  14:23:51  -4.12  -3.72  -616.563049    3      1      
iter:   5  14:26:42  -4.23  -3.98  -616.561895    3      1      
iter:   6  14:29:34  -4.23  -4.04  -616.564284    3      1      
iter:   7  14:32:25  -4.39  -4.00  -616.562088    3      1      
iter:   8  14:35:17  -4.67  -4.28  -616.562530    2      1      
iter:   9  14:38:10  -4.92  -4.54  -616.562350    2      1      
iter:  10  14:41:03  -5.19  -4.55  -616.562592    2      1      
iter:  11  14:43:55  -5.46  -4.63  -616.562582    2      1      
iter:  12  14:46:47  -5.68  -4.63  -616.562377    2      1      
iter:  13  14:49:41  -5.97  -4.65  -616.562440    2      1      
iter:  14  14:52:36  -6.04  -4.65  -616.562434    2      1      
iter:  15  14:55:31  -6.25  -4.66  -616.562530    2      1      
iter:  16  14:58:25  -5.86  -4.66  -616.562679    2      1      
iter:  17  15:01:18  -5.98  -4.72  -616.562658    2      1      
iter:  18  15:04:12  -6.01  -4.76  -616.562661    2      1      
iter:  19  15:07:05  -6.56  -4.70  -616.562579    2      1      
iter:  20  15:09:56  -6.44  -4.82  -616.562491    2      1      
iter:  21  15:12:50  -6.81  -4.87  -616.562503    2      1      
iter:  22  15:15:41  -6.80  -4.91  -616.562513    2      1      
iter:  23  15:18:35  -6.16  -4.99  -616.562656    2      1      
iter:  24  15:21:27  -6.12  -5.05  -616.562451    2      1      
iter:  25  15:24:19  -6.55  -5.11  -616.562483    2      1      
iter:  26  15:27:11  -7.38  -5.23  -616.562469    2      1      
iter:  27  15:30:03  -7.62  -5.32  -616.562514    2      1      

Converged after 27 iterations.

Dipole moment: (-48.259046, -51.073427, -0.965954) |e|*Ang

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

Kinetic:       +669.005660
Potential:     -828.165499
External:        +0.000000
XC:            -488.757618
Entropy (-ST):   -0.518561
Local:          +31.614224
--------------------------
Free energy:   -616.821795
Extrapolated:  -616.562514

Fermi level: -7.64738

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.82030    0.18874
  0   295     -7.69448    0.13680
  0   296     -7.51910    0.04824
  0   297     -6.49530    0.00000

  1   294     -7.80213    0.36647
  1   295     -7.77585    0.34811
  1   296     -7.57627    0.14638
  1   297     -6.26751    0.00000


