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

User:   hao@node253.cluster
Date:   Tue Mar  1 15:41:56 2022
Arch:   x86_64
Pid:    155098
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: -662607.151383

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: 116.30 MiB
  Calculator: 678.10 MiB
    Density: 17.62 MiB
      Arrays: 3.77 MiB
      Localized functions: 12.40 MiB
      Mixer: 1.45 MiB
    Hamiltonian: 3.38 MiB
      Arrays: 2.47 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.91 MiB
    Wavefunctions: 657.11 MiB
      Arrays psit_nG: 526.42 MiB
      Eigensolver: 126.85 MiB
      Projections: 1.92 MiB
      Projectors: 1.91 MiB

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

Number of atoms: 76
Number of atomic orbitals: 520
Number of bands in calculation: 363
Bands to converge: occupied states only
Number of valence electrons: 598

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.863702    2.657980   26.737613    ( 0.0000,  0.0000,  0.0000)
  73 N      2.958801    2.447143   25.570429    ( 0.0000,  0.0000,  0.0000)
  74 O      3.299096    4.742479   23.616327    ( 0.0000,  0.0000,  0.0000)
  75 N      3.035887    2.253854   24.451335    ( 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  15:46:24  +0.73   +inf  -738.172880    2      1      
iter:   2  15:49:46  -0.12  -0.89  -696.384325    34     1      
iter:   3  15:53:06  +0.64  -0.94  -612.356026    36     1      
iter:   4  15:56:27  +0.20  -1.31  -617.190648    32     1      
iter:   5  15:59:48  -0.22  -1.35  -622.000174    34     1      
iter:   6  16:03:08  -0.52  -1.34  -621.519177    33     1      
iter:   7  16:06:03  -0.25  -1.39  -622.761181    35     1      
iter:   8  16:09:11  -0.61  -1.60  -622.619160    35     1      
iter:   9  16:12:43  -1.04  -1.69  -621.808616    32     1      
iter:  10  16:16:15  -1.28  -1.67  -621.252086    4      1      
iter:  11  16:19:47  -1.44  -1.67  -621.261105    5      1      
iter:  12  16:23:15  -1.04  -1.74  -624.212472    35     1      
iter:  13  16:26:36  -1.44  -1.75  -621.286239    28     1      
iter:  14  16:29:57  -2.05  -1.81  -621.316967    5      1      
iter:  15  16:33:19  -1.95  -1.94  -621.423788    4      1      
iter:  16  16:36:40  -2.09  -2.11  -621.443942    4      1      
iter:  17  16:40:01  -2.75  -2.26  -621.441143    4      1      
iter:  18  16:43:22  -2.43  -2.25  -621.403843    3      1      
iter:  19  16:46:42  -2.41  -2.52  -621.392688    5      1      
iter:  20  16:50:03  -2.49  -2.67  -621.415521    4      1      
iter:  21  16:53:23  -2.93  -2.70  -621.418091    3      1      
iter:  22  16:56:44  -3.41  -2.77  -621.408969    3      1      
iter:  23  17:00:06  -3.73  -2.93  -621.405990    3      1      
iter:  24  17:03:27  -3.49  -2.95  -621.404703    4      1      
iter:  25  17:06:31  -3.94  -3.24  -621.404437    3      1      
iter:  26  17:09:27  -4.51  -3.29  -621.404564    3      1      
iter:  27  17:12:35  -4.62  -3.31  -621.402925    2      1      
iter:  28  17:16:05  -4.57  -3.49  -621.404610    3      1      
iter:  29  17:19:35  -4.90  -3.69  -621.403369    3      1      
iter:  30  17:23:04  -5.11  -3.77  -621.404389    2      1      
iter:  31  17:26:28  -5.29  -3.87  -621.404162    3      1      
iter:  32  17:29:48  -5.08  -3.91  -621.404571    3      1      
iter:  33  17:33:08  -5.51  -4.09  -621.404351    2      1      
iter:  34  17:36:28  -5.83  -4.18  -621.404460    2      1      
iter:  35  17:39:49  -6.07  -4.21  -621.404387    2      1      
iter:  36  17:43:09  -6.12  -4.43  -621.404378    3      1      
iter:  37  17:46:12  -6.45  -4.65  -621.404346    3      1      
iter:  38  17:49:07  -6.82  -4.68  -621.404386    2      1      
iter:  39  17:52:36  -7.05  -4.68  -621.404389    2      1      
iter:  40  17:56:06  -7.16  -4.67  -621.404490    2      1      
iter:  41  17:59:36  -7.12  -4.77  -621.404420    2      1      
iter:  42  18:03:06  -7.52  -4.91  -621.404426    2      1      

Converged after 42 iterations.

Dipole moment: (-36.850986, -36.960265, -0.605511) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.516099
Potential:     -833.265116
External:        +0.000000
XC:            -495.554600
Entropy (-ST):   -0.516640
Local:          +32.157511
--------------------------
Free energy:   -621.662746
Extrapolated:  -621.404426

Fermi level: -7.31169

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.48781    0.18964
  0   298     -7.39306    0.15397
  0   299     -7.19095    0.05115
  0   300     -6.16240    0.00000

  1   297     -7.49268    0.38193
  1   298     -7.44880    0.35446
  1   299     -7.24999    0.15576
  1   300     -5.93455    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00065    1.97511
  1 Ti   -0.00003   -0.00047   -3.00378
  2 Ti    0.00010   -0.00090    3.24791
  3 O    -2.34375   -0.00049   -1.02018
  4 O     2.34341   -0.00050   -1.02014
  5 O    -0.00094   -0.00952    0.66251
  6 O    -0.00033   -0.00111   -1.94308
  7 Ti    0.00226    0.01524    2.33013
  8 Ti    0.00049    0.10068   -0.23911
  9 O    -0.64140    0.00276   -0.08852
 10 O     0.63284    0.00632   -0.09890
 11 O    -0.01555    0.00811   -1.24496
 12 O    -0.00584   -0.02210    0.00475
 13 Ti   -0.00390    0.03458   -0.01016
 14 Ti   -0.00762   -0.01675    0.01301
 15 O     0.00282   -0.00016   -0.00374
 16 O    -0.00885   -0.02248    0.01512
 17 O     0.00094    0.00588    0.13915
 18 O     0.01277    0.00951   -0.00798
 19 Ti   -0.00940    0.05083    0.05472
 20 Ti   -0.00365    0.03493   -0.61753
 21 O    -0.11610    0.11469    0.18023
 22 O     0.10295    0.10533    0.18836
 23 O    -0.00945    0.01068   -0.06415
 24 O     0.00002    0.00058    1.97258
 25 Ti    0.00002    0.00216   -2.98779
 26 Ti    0.00013   -0.00005    3.24595
 27 O    -2.34324    0.00036   -1.01978
 28 O     2.34288    0.00040   -1.01975
 29 O    -0.00146    0.00090    0.63771
 30 O    -0.00018    0.00550   -1.94079
 31 Ti    0.00259    0.01471    2.36354
 32 Ti   -0.00069   -0.04827   -0.24709
 33 O    -0.67815   -0.00696   -0.06979
 34 O     0.67144   -0.00880   -0.07791
 35 O    -0.01725    0.01398   -1.24230
 36 O    -0.00204    0.02512    0.02264
 37 Ti    0.00351   -0.04301   -0.02710
 38 Ti   -0.00130   -0.02819   -0.00762
 39 O    -0.04146    0.02663    0.00972
 40 O     0.04805    0.01300    0.01563
 41 O    -0.00105    0.04521    0.02796
 42 O    -0.00450    0.00503   -0.01768
 43 Ti   -0.00875   -0.08514   -0.03936
 44 Ti    0.07136    0.39374   -0.17518
 45 O    -0.12527   -0.03221    0.18564
 46 O     0.11709   -0.00991    0.19435
 47 O     0.03343   -0.01522    0.04689
 48 O     0.00002    0.00046    1.97545
 49 Ti   -0.00006   -0.00210   -2.99045
 50 Ti    0.00011    0.00164    3.24611
 51 O    -2.34351    0.00001   -1.01980
 52 O     2.34315    0.00004   -1.01972
 53 O    -0.00161    0.01288    0.65911
 54 O    -0.00030   -0.00025   -1.93884
 55 Ti    0.00383   -0.02386    2.35070
 56 Ti   -0.00078   -0.04973   -0.33494
 57 O    -0.68347    0.01718   -0.05023
 58 O     0.67490    0.01545   -0.06248
 59 O    -0.01279    0.03993   -1.25597
 60 O     0.00708   -0.00490    0.00871
 61 Ti   -0.01009   -0.01414    0.01261
 62 Ti   -0.00028    0.02593   -0.02060
 63 O     0.00886   -0.00434   -0.00067
 64 O    -0.01770    0.00366    0.00550
 65 O     0.02013   -0.00812    0.07768
 66 O    -0.00287    0.00103    0.04180
 67 Ti    0.03233    0.03587   -0.00960
 68 Ti   -0.02528   -0.02436   -0.03216
 69 O    -0.00998   -0.02765   -0.17706
 70 O     0.01617   -0.01307   -0.11225
 71 O     0.00988   -0.00629   -0.04289
 72 O     0.00070    0.09251    0.12221
 73 N    -0.09446   -0.08387   -0.02311
 74 O    -0.04162   -0.18232    0.04351
 75 N     0.09495   -0.38224    0.14268

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.863676    2.657464   26.737477    ( 0.0000,  0.0000,  0.0000)
  73 N      2.957162    2.448408   25.568768    ( 0.0000,  0.0000,  0.0000)
  74 O      3.299427    4.742403   23.616626    ( 0.0000,  0.0000,  0.0000)
  75 N      3.036523    2.254257   24.452350    ( 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  18:50:37  -4.03   +inf  -621.409309    4      1      
iter:   2  18:54:07  -4.34  -3.52  -621.400782    3      1      
iter:   3  18:57:37  -4.68  -3.32  -621.405668    3      1      
iter:   4  19:01:07  -5.07  -4.05  -621.404102    2      1      
iter:   5  19:04:37  -5.21  -4.16  -621.403798    3      1      
iter:   6  19:07:56  -4.81  -4.34  -621.404716    3      1      
iter:   7  19:11:17  -4.39  -4.34  -621.404048    2      1      
iter:   8  19:14:38  -5.50  -4.51  -621.404100    2      1      
iter:   9  19:17:59  -5.61  -4.67  -621.404229    2      1      
iter:  10  19:21:20  -5.96  -4.61  -621.404273    2      1      
iter:  11  19:24:40  -5.28  -4.60  -621.404085    3      1      
iter:  12  19:28:01  -5.95  -4.78  -621.404057    2      1      
iter:  13  19:31:22  -5.87  -4.78  -621.404006    2      1      
iter:  14  19:34:43  -6.49  -4.91  -621.404071    2      1      
iter:  15  19:38:01  -6.81  -4.95  -621.404067    2      1      
iter:  16  19:40:56  -6.30  -5.00  -621.404113    2      1      
iter:  17  19:43:52  -5.94  -5.22  -621.404090    2      1      
iter:  18  19:46:48  -7.07  -5.39  -621.404098    2      1      
iter:  19  19:49:43  -6.90  -5.47  -621.404108    2      1      
iter:  20  19:53:01  -7.19  -5.58  -621.404123    2      1      
iter:  21  19:56:33  -7.54  -5.74  -621.404109    2      1      

Converged after 21 iterations.

Dipole moment: (-36.851157, -36.960160, -0.610727) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.493967
Potential:     -833.211520
External:        +0.000000
XC:            -495.585376
Entropy (-ST):   -0.516721
Local:          +32.157182
--------------------------
Free energy:   -621.662470
Extrapolated:  -621.404109

Fermi level: -7.31700

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.49302    0.18961
  0   298     -7.39847    0.15403
  0   299     -7.19629    0.05116
  0   300     -6.16767    0.00000

  1   297     -7.49802    0.38195
  1   298     -7.45414    0.35449
  1   299     -7.25535    0.15581
  1   300     -5.93982    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00063    1.97073
  1 Ti   -0.00003   -0.00048   -3.00383
  2 Ti    0.00010   -0.00089    3.24820
  3 O    -2.34335   -0.00049   -1.02133
  4 O     2.34302   -0.00050   -1.02129
  5 O    -0.00094   -0.00951    0.66393
  6 O    -0.00033   -0.00106   -1.94420
  7 Ti    0.00226    0.01513    2.32966
  8 Ti    0.00049    0.10077   -0.23949
  9 O    -0.64087    0.00273   -0.08872
 10 O     0.63231    0.00629   -0.09910
 11 O    -0.01555    0.00805   -1.24351
 12 O    -0.00583   -0.02157    0.00419
 13 Ti   -0.00390    0.03433   -0.00980
 14 Ti   -0.00762   -0.01702    0.01294
 15 O     0.00383   -0.00027   -0.00361
 16 O    -0.00986   -0.02256    0.01521
 17 O     0.00093    0.00582    0.14020
 18 O     0.01278    0.00934   -0.00852
 19 Ti   -0.00940    0.05033    0.05610
 20 Ti   -0.00366    0.03400   -0.61778
 21 O    -0.11607    0.11469    0.18151
 22 O     0.10295    0.10526    0.18967
 23 O    -0.00932    0.01075   -0.05919
 24 O     0.00002    0.00057    1.96825
 25 Ti    0.00002    0.00217   -2.98780
 26 Ti    0.00013   -0.00004    3.24630
 27 O    -2.34284    0.00037   -1.02090
 28 O     2.34248    0.00041   -1.02088
 29 O    -0.00146    0.00090    0.63921
 30 O    -0.00018    0.00551   -1.94198
 31 Ti    0.00259    0.01486    2.36303
 32 Ti   -0.00069   -0.04822   -0.24734
 33 O    -0.67762   -0.00692   -0.06989
 34 O     0.67091   -0.00876   -0.07802
 35 O    -0.01724    0.01399   -1.24075
 36 O    -0.00204    0.02500    0.02134
 37 Ti    0.00350   -0.04412   -0.02765
 38 Ti   -0.00128   -0.02798   -0.00783
 39 O    -0.04043    0.02652    0.00941
 40 O     0.04702    0.01287    0.01528
 41 O    -0.00107    0.04532    0.03180
 42 O    -0.00452    0.00501   -0.01777
 43 Ti   -0.00871   -0.08472   -0.03780
 44 Ti    0.07179    0.39502   -0.16629
 45 O    -0.12598   -0.03042    0.18594
 46 O     0.11778   -0.00807    0.19521
 47 O     0.03369   -0.01561    0.05092
 48 O     0.00002    0.00045    1.97107
 49 Ti   -0.00006   -0.00210   -2.99044
 50 Ti    0.00011    0.00162    3.24642
 51 O    -2.34310   -0.00000   -1.02092
 52 O     2.34275    0.00003   -1.02084
 53 O    -0.00161    0.01287    0.66053
 54 O    -0.00030   -0.00031   -1.93999
 55 Ti    0.00383   -0.02389    2.35028
 56 Ti   -0.00079   -0.04985   -0.33522
 57 O    -0.68294    0.01717   -0.05030
 58 O     0.67436    0.01544   -0.06256
 59 O    -0.01278    0.03997   -1.25446
 60 O     0.00709   -0.00529    0.00822
 61 Ti   -0.01012   -0.01278    0.01237
 62 Ti   -0.00028    0.02591   -0.02053
 63 O     0.00999   -0.00416   -0.00098
 64 O    -0.01880    0.00386    0.00517
 65 O     0.02010   -0.00828    0.07871
 66 O    -0.00288    0.00117    0.04140
 67 Ti    0.03253    0.03592   -0.00831
 68 Ti   -0.02543   -0.02324   -0.03269
 69 O    -0.01097   -0.02926   -0.17753
 70 O     0.01722   -0.01479   -0.11211
 71 O     0.00989   -0.00601   -0.03891
 72 O    -0.00494    0.08610    0.05392
 73 N    -0.08378   -0.04594    0.27962
 74 O    -0.04305   -0.18312    0.03689
 75 N     0.09776   -0.42443   -0.11755

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.863626    2.657076   26.736894    ( 0.0000,  0.0000,  0.0000)
  73 N      2.956173    2.449482   25.569725    ( 0.0000,  0.0000,  0.0000)
  74 O      3.299649    4.742394   23.616759    ( 0.0000,  0.0000,  0.0000)
  75 N      3.036930    2.254328   24.451245    ( 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  21:30:10  -3.97   +inf  -621.402942    3      1      
iter:   2  21:33:31  -4.41  -3.58  -621.416018    3      1      
iter:   3  21:36:52  -4.75  -3.39  -621.404867    3      1      
iter:   4  21:41:03  -5.11  -4.19  -621.404866    2      1      
iter:   5  21:44:22  -4.06  -4.19  -621.403840    3      1      
iter:   6  21:48:22  -4.96  -4.40  -621.403996    3      1      
iter:   7  21:51:32  -5.36  -4.56  -621.404064    2      1      
iter:   8  21:54:25  -5.22  -4.61  -621.403981    2      1      
iter:   9  21:57:18  -5.49  -4.67  -621.404458    3      1      
iter:  10  22:00:11  -4.90  -4.61  -621.403843    2      1      
iter:  11  22:03:05  -5.90  -4.66  -621.404005    2      1      
iter:  12  22:06:14  -5.34  -5.01  -621.404117    3      1      
iter:  13  22:09:40  -6.44  -5.12  -621.404120    2      1      
iter:  14  22:13:05  -6.24  -5.16  -621.404108    2      1      
iter:  15  22:16:28  -6.34  -5.29  -621.404054    2      1      
iter:  16  22:19:53  -6.13  -5.43  -621.404079    2      1      
iter:  17  22:23:17  -7.23  -5.46  -621.404060    2      1      
iter:  18  22:26:35  -7.48  -5.56  -621.404065    2      1      

Converged after 18 iterations.

Dipole moment: (-36.851837, -36.960566, -0.603109) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.357100
Potential:     -833.102178
External:        +0.000000
XC:            -495.558487
Entropy (-ST):   -0.516712
Local:          +32.157857
--------------------------
Free energy:   -621.662421
Extrapolated:  -621.404065

Fermi level: -7.30993

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.48598    0.18962
  0   298     -7.39154    0.15409
  0   299     -7.18930    0.05119
  0   300     -6.16065    0.00000

  1   297     -7.49098    0.38197
  1   298     -7.44716    0.35456
  1   299     -7.24837    0.15591
  1   300     -5.93281    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00064    1.97045
  1 Ti   -0.00003   -0.00048   -3.00372
  2 Ti    0.00010   -0.00088    3.24853
  3 O    -2.34346   -0.00049   -1.02132
  4 O     2.34312   -0.00050   -1.02128
  5 O    -0.00094   -0.00951    0.66397
  6 O    -0.00033   -0.00106   -1.94428
  7 Ti    0.00226    0.01512    2.32981
  8 Ti    0.00049    0.10076   -0.23931
  9 O    -0.64085    0.00272   -0.08871
 10 O     0.63229    0.00629   -0.09909
 11 O    -0.01555    0.00806   -1.24349
 12 O    -0.00583   -0.02156    0.00419
 13 Ti   -0.00390    0.03422   -0.00985
 14 Ti   -0.00762   -0.01710    0.01274
 15 O     0.00385   -0.00029   -0.00363
 16 O    -0.00988   -0.02257    0.01519
 17 O     0.00092    0.00585    0.14058
 18 O     0.01278    0.00938   -0.00827
 19 Ti   -0.00941    0.05073    0.05566
 20 Ti   -0.00362    0.03383   -0.61883
 21 O    -0.11604    0.11452    0.18085
 22 O     0.10292    0.10506    0.18893
 23 O    -0.00945    0.01065   -0.05961
 24 O     0.00002    0.00057    1.96797
 25 Ti    0.00002    0.00217   -2.98770
 26 Ti    0.00013   -0.00004    3.24663
 27 O    -2.34295    0.00037   -1.02090
 28 O     2.34259    0.00041   -1.02087
 29 O    -0.00146    0.00090    0.63925
 30 O    -0.00018    0.00551   -1.94206
 31 Ti    0.00259    0.01487    2.36316
 32 Ti   -0.00069   -0.04820   -0.24717
 33 O    -0.67760   -0.00691   -0.06989
 34 O     0.67089   -0.00875   -0.07801
 35 O    -0.01724    0.01400   -1.24072
 36 O    -0.00204    0.02501    0.02140
 37 Ti    0.00349   -0.04411   -0.02769
 38 Ti   -0.00128   -0.02795   -0.00806
 39 O    -0.04039    0.02652    0.00939
 40 O     0.04699    0.01288    0.01525
 41 O    -0.00106    0.04531    0.03210
 42 O    -0.00453    0.00502   -0.01754
 43 Ti   -0.00875   -0.08512   -0.03820
 44 Ti    0.07206    0.39494   -0.16547
 45 O    -0.12628   -0.02944    0.18490
 46 O     0.11809   -0.00701    0.19410
 47 O     0.03371   -0.01508    0.05110
 48 O     0.00002    0.00046    1.97079
 49 Ti   -0.00006   -0.00210   -2.99033
 50 Ti    0.00011    0.00161    3.24675
 51 O    -2.34321   -0.00000   -1.02091
 52 O     2.34286    0.00003   -1.02083
 53 O    -0.00161    0.01287    0.66056
 54 O    -0.00030   -0.00031   -1.94006
 55 Ti    0.00383   -0.02390    2.35044
 56 Ti   -0.00079   -0.04986   -0.33502
 57 O    -0.68292    0.01716   -0.05028
 58 O     0.67434    0.01543   -0.06254
 59 O    -0.01278    0.03996   -1.25442
 60 O     0.00709   -0.00531    0.00827
 61 Ti   -0.01014   -0.01269    0.01220
 62 Ti   -0.00027    0.02597   -0.02071
 63 O     0.01003   -0.00417   -0.00100
 64 O    -0.01885    0.00386    0.00514
 65 O     0.02012   -0.00825    0.07899
 66 O    -0.00290    0.00120    0.04158
 67 Ti    0.03273    0.03575   -0.00866
 68 Ti   -0.02566   -0.02283   -0.03357
 69 O    -0.01157   -0.03024   -0.17730
 70 O     0.01791   -0.01557   -0.11187
 71 O     0.00984   -0.00633   -0.03877
 72 O    -0.02033    0.11122    0.17798
 73 N    -0.03987   -0.12661   -0.08416
 74 O    -0.04351   -0.18119    0.03529
 75 N     0.07096   -0.37776    0.14031

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.863249    2.656652   26.737517    ( 0.0000,  0.0000,  0.0000)
  73 N      2.954931    2.450523   25.566682    ( 0.0000,  0.0000,  0.0000)
  74 O      3.300096    4.742421   23.616997    ( 0.0000,  0.0000,  0.0000)
  75 N      3.037322    2.255138   24.452338    ( 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  23:18:27  -3.64   +inf  -621.411834    3      1      
iter:   2  23:21:44  -4.03  -3.41  -621.401043    3      1      
iter:   3  23:25:00  -4.35  -3.19  -621.404797    2      1      
iter:   4  23:28:17  -4.71  -3.96  -621.403501    3      1      
iter:   5  23:31:33  -5.06  -3.98  -621.403182    3      1      
iter:   6  23:34:50  -4.35  -4.03  -621.404496    3      1      
iter:   7  23:38:06  -3.27  -3.97  -621.402522    3      1      
iter:   8  23:41:23  -4.23  -4.08  -621.402977    3      1      
iter:   9  23:44:39  -3.28  -4.39  -621.404452    3      1      
iter:  10  23:47:53  -4.47  -4.07  -621.403641    3      1      
iter:  11  23:50:45  -4.78  -4.18  -621.403231    3      1      
iter:  12  23:53:38  -4.41  -4.29  -621.403283    3      1      
iter:  13  23:56:30  -4.57  -4.35  -621.402844    2      1      
iter:  14  23:59:32  -3.79  -4.57  -621.402886    3      1      
iter:  15  00:02:58  -4.80  -4.98  -621.402960    3      1      
iter:  16  00:06:23  -5.04  -5.19  -621.402940    2      1      
iter:  17  00:09:48  -5.07  -5.15  -621.402950    2      1      
iter:  18  00:13:13  -5.83  -5.02  -621.402952    2      1      
iter:  19  00:16:38  -6.22  -5.08  -621.402910    2      1      
iter:  20  00:20:00  -6.45  -5.04  -621.402933    2      1      
iter:  21  00:23:16  -5.81  -5.06  -621.402971    3      1      
iter:  22  00:26:31  -6.12  -5.15  -621.402945    2      1      
iter:  23  00:29:47  -6.16  -5.18  -621.402968    2      1      
iter:  24  00:33:03  -7.07  -5.30  -621.402945    2      1      
iter:  25  00:36:19  -5.51  -5.36  -621.402970    3      1      
iter:  26  00:39:35  -6.35  -5.03  -621.402962    2      1      
iter:  27  00:42:51  -5.68  -5.14  -621.402963    3      1      
iter:  28  00:46:08  -6.26  -5.35  -621.402961    2      1      
iter:  29  00:49:24  -6.73  -5.39  -621.402969    2      1      
iter:  30  00:52:40  -7.97  -5.27  -621.402977    2      1      

Converged after 30 iterations.

Dipole moment: (-36.851512, -36.959758, -0.615086) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.563576
Potential:     -833.268365
External:        +0.000000
XC:            -495.596341
Entropy (-ST):   -0.516696
Local:          +32.156503
--------------------------
Free energy:   -621.661325
Extrapolated:  -621.402977

Fermi level: -7.32096

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.49706    0.18963
  0   298     -7.40254    0.15407
  0   299     -7.20031    0.05118
  0   300     -6.17170    0.00000

  1   297     -7.50203    0.38198
  1   298     -7.45812    0.35451
  1   299     -7.25937    0.15587
  1   300     -5.94386    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00063    1.97111
  1 Ti   -0.00003   -0.00048   -3.00383
  2 Ti    0.00010   -0.00088    3.24811
  3 O    -2.34338   -0.00049   -1.02120
  4 O     2.34304   -0.00050   -1.02115
  5 O    -0.00094   -0.00951    0.66406
  6 O    -0.00033   -0.00106   -1.94417
  7 Ti    0.00225    0.01510    2.32977
  8 Ti    0.00049    0.10077   -0.23941
  9 O    -0.64087    0.00272   -0.08869
 10 O     0.63230    0.00629   -0.09908
 11 O    -0.01555    0.00806   -1.24351
 12 O    -0.00583   -0.02155    0.00419
 13 Ti   -0.00389    0.03430   -0.00986
 14 Ti   -0.00763   -0.01702    0.01294
 15 O     0.00387   -0.00029   -0.00354
 16 O    -0.00990   -0.02258    0.01527
 17 O     0.00092    0.00586    0.14069
 18 O     0.01276    0.00945   -0.00821
 19 Ti   -0.00949    0.05021    0.05581
 20 Ti   -0.00354    0.03341   -0.61971
 21 O    -0.11622    0.11487    0.18137
 22 O     0.10307    0.10543    0.18954
 23 O    -0.00927    0.01097   -0.05960
 24 O     0.00002    0.00057    1.96864
 25 Ti    0.00002    0.00217   -2.98779
 26 Ti    0.00013   -0.00004    3.24622
 27 O    -2.34286    0.00037   -1.02077
 28 O     2.34250    0.00041   -1.02074
 29 O    -0.00146    0.00090    0.63936
 30 O    -0.00018    0.00551   -1.94194
 31 Ti    0.00259    0.01488    2.36313
 32 Ti   -0.00069   -0.04820   -0.24726
 33 O    -0.67762   -0.00690   -0.06987
 34 O     0.67090   -0.00875   -0.07799
 35 O    -0.01724    0.01401   -1.24075
 36 O    -0.00204    0.02502    0.02140
 37 Ti    0.00349   -0.04414   -0.02775
 38 Ti   -0.00128   -0.02804   -0.00798
 39 O    -0.04039    0.02653    0.00946
 40 O     0.04699    0.01287    0.01532
 41 O    -0.00105    0.04532    0.03215
 42 O    -0.00454    0.00495   -0.01755
 43 Ti   -0.00893   -0.08503   -0.03869
 44 Ti    0.07287    0.39748   -0.15713
 45 O    -0.12660   -0.02951    0.18568
 46 O     0.11831   -0.00712    0.19544
 47 O     0.03399   -0.01578    0.05059
 48 O     0.00002    0.00045    1.97145
 49 Ti   -0.00006   -0.00210   -2.99042
 50 Ti    0.00011    0.00161    3.24633
 51 O    -2.34313   -0.00000   -1.02078
 52 O     2.34278    0.00003   -1.02070
 53 O    -0.00161    0.01286    0.66066
 54 O    -0.00030   -0.00031   -1.93995
 55 Ti    0.00383   -0.02390    2.35041
 56 Ti   -0.00079   -0.04987   -0.33513
 57 O    -0.68293    0.01716   -0.05026
 58 O     0.67435    0.01543   -0.06251
 59 O    -0.01278    0.03995   -1.25446
 60 O     0.00709   -0.00531    0.00826
 61 Ti   -0.01014   -0.01275    0.01214
 62 Ti   -0.00028    0.02598   -0.02068
 63 O     0.01002   -0.00417   -0.00095
 64 O    -0.01883    0.00387    0.00520
 65 O     0.02012   -0.00830    0.07900
 66 O    -0.00292    0.00118    0.04161
 67 Ti    0.03272    0.03619   -0.00821
 68 Ti   -0.02565   -0.02260   -0.03335
 69 O    -0.01174   -0.03041   -0.17723
 70 O     0.01820   -0.01590   -0.11128
 71 O     0.00985   -0.00607   -0.03939
 72 O    -0.01484    0.07879   -0.04117
 73 N    -0.07481   -0.02967    0.53541
 74 O    -0.04442   -0.17990    0.02482
 75 N     0.09148   -0.44672   -0.28170

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.863027    2.656130   26.736204    ( 0.0000,  0.0000,  0.0000)
  73 N      2.953911    2.451919   25.569582    ( 0.0000,  0.0000,  0.0000)
  74 O      3.300383    4.742467   23.617054    ( 0.0000,  0.0000,  0.0000)
  75 N      3.037698    2.255160   24.449706    ( 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  01:23:07  -3.29   +inf  -621.407505    4      1      
iter:   2  01:26:24  -3.68  -3.15  -621.451854    3      1      
iter:   3  01:29:40  -4.10  -2.98  -621.408393    4      1      
iter:   4  01:32:56  -4.01  -3.67  -621.412157    3      1      
iter:   5  01:36:12  -4.52  -3.51  -621.404773    3      1      
iter:   6  01:39:28  -3.76  -3.85  -621.404592    3      1      
iter:   7  01:42:44  -3.65  -3.89  -621.402511    2      1      
iter:   8  01:46:00  -3.82  -4.17  -621.402781    2      1      
iter:   9  01:49:16  -3.85  -4.20  -621.402889    2      1      
iter:  10  01:52:32  -4.90  -4.21  -621.403319    3      1      
iter:  11  01:55:48  -4.94  -4.27  -621.403389    3      1      
iter:  12  01:59:04  -4.37  -4.31  -621.402959    2      1      
iter:  13  02:02:20  -5.21  -4.58  -621.402935    2      1      
iter:  14  02:05:36  -5.21  -4.68  -621.402580    3      1      
iter:  15  02:08:52  -5.16  -4.71  -621.402943    2      1      
iter:  16  02:12:08  -6.05  -4.91  -621.402935    2      1      
iter:  17  02:15:05  -6.41  -4.98  -621.402909    2      1      
iter:  18  02:17:58  -5.60  -5.08  -621.402879    2      1      
iter:  19  02:20:55  -5.84  -5.25  -621.402873    2      1      
iter:  20  02:24:12  -6.85  -5.27  -621.402821    2      1      
iter:  21  02:27:27  -6.39  -5.36  -621.402860    2      1      
iter:  22  02:30:39  -6.99  -5.38  -621.402839    2      1      
iter:  23  02:33:52  -6.50  -5.49  -621.402858    2      1      
iter:  24  02:37:03  -6.80  -5.65  -621.402846    2      1      
iter:  25  02:39:52  -7.55  -5.59  -621.402866    2      1      

Converged after 25 iterations.

Dipole moment: (-36.852781, -36.960792, -0.597127) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.185512
Potential:     -832.960919
External:        +0.000000
XC:            -495.526907
Entropy (-ST):   -0.516658
Local:          +32.157778
--------------------------
Free energy:   -621.661195
Extrapolated:  -621.402866

Fermi level: -7.30429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.48044    0.18964
  0   298     -7.38618    0.15422
  0   299     -7.18378    0.05124
  0   300     -6.15512    0.00000

  1   297     -7.48544    0.38202
  1   298     -7.44163    0.35463
  1   299     -7.24288    0.15605
  1   300     -5.92728    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00063    1.97069
  1 Ti   -0.00003   -0.00048   -3.00360
  2 Ti    0.00010   -0.00088    3.24872
  3 O    -2.34352   -0.00049   -1.02137
  4 O     2.34318   -0.00050   -1.02133
  5 O    -0.00094   -0.00951    0.66409
  6 O    -0.00033   -0.00106   -1.94430
  7 Ti    0.00226    0.01509    2.32992
  8 Ti    0.00049    0.10077   -0.23929
  9 O    -0.64085    0.00272   -0.08872
 10 O     0.63228    0.00628   -0.09910
 11 O    -0.01555    0.00806   -1.24346
 12 O    -0.00583   -0.02156    0.00437
 13 Ti   -0.00389    0.03436   -0.00982
 14 Ti   -0.00764   -0.01708    0.01288
 15 O     0.00381   -0.00029   -0.00361
 16 O    -0.00984   -0.02256    0.01520
 17 O     0.00093    0.00582    0.14052
 18 O     0.01276    0.00942   -0.00788
 19 Ti   -0.00941    0.05079    0.05579
 20 Ti   -0.00349    0.03322   -0.61819
 21 O    -0.11634    0.11456    0.18146
 22 O     0.10319    0.10510    0.18958
 23 O    -0.00933    0.01088   -0.05915
 24 O     0.00002    0.00057    1.96821
 25 Ti    0.00002    0.00217   -2.98757
 26 Ti    0.00013   -0.00004    3.24683
 27 O    -2.34300    0.00037   -1.02094
 28 O     2.34264    0.00041   -1.02091
 29 O    -0.00146    0.00091    0.63939
 30 O    -0.00018    0.00551   -1.94208
 31 Ti    0.00259    0.01490    2.36327
 32 Ti   -0.00069   -0.04820   -0.24717
 33 O    -0.67760   -0.00690   -0.06990
 34 O     0.67088   -0.00874   -0.07802
 35 O    -0.01724    0.01401   -1.24066
 36 O    -0.00204    0.02504    0.02162
 37 Ti    0.00349   -0.04428   -0.02785
 38 Ti   -0.00128   -0.02803   -0.00812
 39 O    -0.04040    0.02653    0.00937
 40 O     0.04700    0.01287    0.01523
 41 O    -0.00103    0.04533    0.03223
 42 O    -0.00459    0.00511   -0.01727
 43 Ti   -0.00888   -0.08614   -0.03826
 44 Ti    0.07296    0.39455   -0.15857
 45 O    -0.12691   -0.02870    0.18560
 46 O     0.11861   -0.00620    0.19529
 47 O     0.03406   -0.01524    0.05169
 48 O     0.00002    0.00045    1.97103
 49 Ti   -0.00006   -0.00210   -2.99020
 50 Ti    0.00011    0.00161    3.24695
 51 O    -2.34327   -0.00000   -1.02095
 52 O     2.34292    0.00003   -1.02087
 53 O    -0.00161    0.01286    0.66069
 54 O    -0.00030   -0.00031   -1.94008
 55 Ti    0.00383   -0.02389    2.35055
 56 Ti   -0.00079   -0.04987   -0.33500
 57 O    -0.68291    0.01716   -0.05029
 58 O     0.67433    0.01543   -0.06254
 59 O    -0.01278    0.03995   -1.25436
 60 O     0.00708   -0.00535    0.00840
 61 Ti   -0.01016   -0.01269    0.01201
 62 Ti   -0.00027    0.02604   -0.02080
 63 O     0.01004   -0.00418   -0.00102
 64 O    -0.01885    0.00386    0.00513
 65 O     0.02014   -0.00825    0.07929
 66 O    -0.00296    0.00108    0.04196
 67 Ti    0.03314    0.03663   -0.00926
 68 Ti   -0.02607   -0.02177   -0.03387
 69 O    -0.01204   -0.03121   -0.17667
 70 O     0.01853   -0.01640   -0.11081
 71 O     0.00979   -0.00635   -0.03840
 72 O    -0.03955    0.13308    0.25215
 73 N     0.00880   -0.20790   -0.36184
 74 O    -0.04566   -0.18046    0.02921
 75 N     0.03830   -0.33197    0.32923

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.862262    2.655808   26.737046    ( 0.0000,  0.0000,  0.0000)
  73 N      2.953011    2.452392   25.564793    ( 0.0000,  0.0000,  0.0000)
  74 O      3.300901    4.742497   23.617200    ( 0.0000,  0.0000,  0.0000)
  75 N      3.037750    2.256462   24.451712    ( 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  02:47:40  -3.21   +inf  -621.422766    4      1      
iter:   2  02:50:56  -3.59  -3.16  -621.411215    3      1      
iter:   3  02:54:11  -3.92  -2.95  -621.407170    3      1      
iter:   4  02:57:27  -4.31  -3.64  -621.403580    3      1      
iter:   5  03:00:45  -4.37  -3.73  -621.400932    3      1      
iter:   6  03:03:47  -3.63  -3.79  -621.404141    3      1      
iter:   7  03:06:39  -3.10  -3.77  -621.402279    3      1      
iter:   8  03:09:53  -4.20  -4.05  -621.401703    3      1      
iter:   9  03:13:09  -4.15  -4.19  -621.401646    3      1      
iter:  10  03:16:25  -3.84  -4.15  -621.400831    3      1      
iter:  11  03:19:41  -3.74  -4.04  -621.401939    3      1      
iter:  12  03:22:58  -4.88  -4.32  -621.401517    3      1      
iter:  13  03:26:14  -5.06  -4.54  -621.401296    3      1      
iter:  14  03:29:25  -5.67  -4.61  -621.401431    3      1      
iter:  15  03:32:18  -4.94  -4.85  -621.401437    2      1      
iter:  16  03:35:23  -4.75  -4.98  -621.401421    2      1      
iter:  17  03:38:40  -5.92  -4.86  -621.401434    3      1      
iter:  18  03:41:58  -6.30  -4.96  -621.401507    2      1      
iter:  19  03:45:15  -6.09  -4.85  -621.401603    3      1      
iter:  20  03:48:32  -6.52  -4.80  -621.401474    2      1      
iter:  21  03:51:50  -5.22  -5.05  -621.401474    2      1      
iter:  22  03:55:07  -6.03  -5.00  -621.401476    2      1      
iter:  23  03:58:24  -5.25  -5.02  -621.401428    3      1      
iter:  24  04:01:22  -5.86  -5.14  -621.401427    2      1      
iter:  25  04:04:11  -6.16  -5.13  -621.401416    2      1      
iter:  26  04:07:01  -6.17  -5.09  -621.401480    2      1      
iter:  27  04:10:11  -5.90  -5.06  -621.401477    2      1      
iter:  28  04:13:24  -5.76  -5.20  -621.401458    2      1      
iter:  29  04:16:37  -5.31  -5.31  -621.401426    2      1      
iter:  30  04:19:49  -6.50  -5.34  -621.401458    2      1      
iter:  31  04:23:03  -6.55  -5.37  -621.401422    2      1      
iter:  32  04:26:16  -6.98  -5.54  -621.401440    2      1      
iter:  33  04:29:29  -7.99  -5.59  -621.401416    2      1      

Converged after 33 iterations.

Dipole moment: (-36.851875, -36.959608, -0.616960) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.595120
Potential:     -833.293897
External:        +0.000000
XC:            -495.601993
Entropy (-ST):   -0.516796
Local:          +32.157752
--------------------------
Free energy:   -621.659814
Extrapolated:  -621.401416

Fermi level: -7.32282

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.49876    0.18959
  0   298     -7.40459    0.15417
  0   299     -7.20225    0.05122
  0   300     -6.17341    0.00000

  1   297     -7.50393    0.38200
  1   298     -7.46006    0.35457
  1   299     -7.26133    0.15598
  1   300     -5.94557    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00064    1.97073
  1 Ti   -0.00003   -0.00048   -3.00391
  2 Ti    0.00010   -0.00088    3.24797
  3 O    -2.34327   -0.00049   -1.02132
  4 O     2.34293   -0.00050   -1.02128
  5 O    -0.00094   -0.00950    0.66399
  6 O    -0.00033   -0.00106   -1.94416
  7 Ti    0.00225    0.01511    2.32963
  8 Ti    0.00049    0.10077   -0.23956
  9 O    -0.64085    0.00272   -0.08870
 10 O     0.63229    0.00629   -0.09908
 11 O    -0.01555    0.00806   -1.24351
 12 O    -0.00583   -0.02156    0.00422
 13 Ti   -0.00388    0.03429   -0.01015
 14 Ti   -0.00764   -0.01705    0.01262
 15 O     0.00386   -0.00031   -0.00363
 16 O    -0.00989   -0.02258    0.01517
 17 O     0.00091    0.00586    0.14080
 18 O     0.01276    0.00948   -0.00810
 19 Ti   -0.00949    0.04995    0.05613
 20 Ti   -0.00348    0.03318   -0.61915
 21 O    -0.11649    0.11493    0.18166
 22 O     0.10330    0.10547    0.18988
 23 O    -0.00904    0.01122   -0.05845
 24 O     0.00002    0.00057    1.96825
 25 Ti    0.00002    0.00217   -2.98788
 26 Ti    0.00013   -0.00004    3.24607
 27 O    -2.34276    0.00037   -1.02089
 28 O     2.34240    0.00041   -1.02086
 29 O    -0.00146    0.00090    0.63928
 30 O    -0.00018    0.00551   -1.94194
 31 Ti    0.00259    0.01488    2.36299
 32 Ti   -0.00069   -0.04821   -0.24742
 33 O    -0.67761   -0.00690   -0.06987
 34 O     0.67089   -0.00875   -0.07800
 35 O    -0.01724    0.01401   -1.24073
 36 O    -0.00204    0.02503    0.02144
 37 Ti    0.00349   -0.04418   -0.02810
 38 Ti   -0.00127   -0.02801   -0.00827
 39 O    -0.04038    0.02654    0.00937
 40 O     0.04698    0.01287    0.01523
 41 O    -0.00103    0.04528    0.03229
 42 O    -0.00459    0.00497   -0.01747
 43 Ti   -0.00899   -0.08506   -0.03826
 44 Ti    0.07403    0.39777   -0.15166
 45 O    -0.12705   -0.02893    0.18579
 46 O     0.11863   -0.00646    0.19607
 47 O     0.03439   -0.01608    0.05119
 48 O     0.00002    0.00046    1.97107
 49 Ti   -0.00006   -0.00210   -2.99051
 50 Ti    0.00011    0.00161    3.24619
 51 O    -2.34302   -0.00000   -1.02090
 52 O     2.34267    0.00003   -1.02082
 53 O    -0.00161    0.01286    0.66059
 54 O    -0.00030   -0.00031   -1.93994
 55 Ti    0.00383   -0.02390    2.35026
 56 Ti   -0.00079   -0.04986   -0.33528
 57 O    -0.68292    0.01716   -0.05027
 58 O     0.67434    0.01543   -0.06252
 59 O    -0.01278    0.03995   -1.25444
 60 O     0.00709   -0.00532    0.00829
 61 Ti   -0.01016   -0.01271    0.01178
 62 Ti   -0.00028    0.02599   -0.02096
 63 O     0.01005   -0.00418   -0.00105
 64 O    -0.01885    0.00387    0.00510
 65 O     0.02014   -0.00826    0.07924
 66 O    -0.00295    0.00117    0.04172
 67 Ti    0.03299    0.03644   -0.00823
 68 Ti   -0.02597   -0.02211   -0.03348
 69 O    -0.01206   -0.03108   -0.17761
 70 O     0.01878   -0.01657   -0.11087
 71 O     0.00984   -0.00591   -0.03935
 72 O    -0.02069    0.07438   -0.11068
 73 N    -0.07652   -0.03456    0.70938
 74 O    -0.04760   -0.18076    0.01701
 75 N     0.08564   -0.46563   -0.39713

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.861580    2.655038   26.735359    ( 0.0000,  0.0000,  0.0000)
  73 N      2.951519    2.454039   25.567117    ( 0.0000,  0.0000,  0.0000)
  74 O      3.301436    4.742570   23.617257    ( 0.0000,  0.0000,  0.0000)
  75 N      3.038072    2.257041   24.448809    ( 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  04:37:40  -3.23   +inf  -621.404902    4      1      
iter:   2  04:40:57  -3.72  -3.25  -621.435347    3      1      
iter:   3  04:43:52  -4.06  -3.08  -621.406167    3      1      
iter:   4  04:46:44  -4.31  -3.76  -621.405847    2      1      
iter:   5  04:49:43  -4.09  -3.78  -621.401591    3      1      
iter:   6  04:53:00  -3.11  -3.61  -621.410610    3      1      
iter:   7  04:56:15  -3.21  -3.63  -621.401059    4      1      
iter:   8  04:59:31  -3.03  -4.06  -621.401082    3      1      
iter:   9  05:02:47  -3.02  -4.21  -621.402410    3      1      
iter:  10  05:06:03  -3.86  -4.19  -621.402187    3      1      
iter:  11  05:09:18  -2.74  -4.25  -621.404971    3      1      
iter:  12  05:12:34  -3.77  -3.89  -621.403295    3      1      
iter:  13  05:15:50  -3.29  -3.92  -621.405256    3      1      
iter:  14  05:18:50  -4.40  -3.83  -621.403826    3      1      
iter:  15  05:21:43  -3.46  -3.97  -621.401279    3      1      
iter:  16  05:24:50  -3.43  -4.36  -621.401760    3      1      
iter:  17  05:28:07  -3.89  -4.43  -621.401763    3      1      
iter:  18  05:31:23  -4.63  -4.59  -621.401662    3      1      
iter:  19  05:34:39  -4.55  -4.69  -621.401880    2      1      
iter:  20  05:37:55  -4.67  -4.81  -621.401628    2      1      
iter:  21  05:41:07  -4.60  -4.79  -621.401854    3      1      
iter:  22  05:44:19  -5.02  -4.93  -621.401841    3      1      
iter:  23  05:47:31  -4.69  -4.85  -621.401915    3      1      
iter:  24  05:50:21  -4.83  -4.77  -621.401947    2      1      
iter:  25  05:53:09  -5.17  -4.72  -621.401944    3      1      
iter:  26  05:56:24  -5.96  -4.72  -621.401882    3      1      
iter:  27  05:59:35  -5.86  -4.86  -621.401914    3      1      
iter:  28  06:02:47  -6.10  -4.90  -621.401850    2      1      
iter:  29  06:05:59  -5.97  -4.97  -621.401819    2      1      
iter:  30  06:09:10  -5.18  -5.01  -621.401816    3      1      
iter:  31  06:12:22  -5.97  -5.14  -621.401850    2      1      
iter:  32  06:15:34  -6.54  -5.26  -621.401848    2      1      
iter:  33  06:18:37  -6.14  -5.31  -621.401913    2      1      
iter:  34  06:21:26  -5.71  -5.29  -621.401853    2      1      
iter:  35  06:24:14  -6.66  -5.35  -621.401860    2      1      
iter:  36  06:27:03  -7.15  -5.35  -621.401851    2      1      
iter:  37  06:30:17  -6.31  -5.40  -621.401872    2      1      
iter:  38  06:33:32  -6.29  -5.65  -621.401873    2      1      
iter:  39  06:36:44  -6.64  -5.65  -621.401864    2      1      
iter:  40  06:39:56  -7.58  -5.73  -621.401867    2      1      

Converged after 40 iterations.

Dipole moment: (-36.853253, -36.960647, -0.599615) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.268072
Potential:     -833.028588
External:        +0.000000
XC:            -495.541545
Entropy (-ST):   -0.516663
Local:          +32.158526
--------------------------
Free energy:   -621.660198
Extrapolated:  -621.401867

Fermi level: -7.30662

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.48276    0.18964
  0   298     -7.38867    0.15430
  0   299     -7.18618    0.05126
  0   300     -6.15742    0.00000

  1   297     -7.48782    0.38205
  1   298     -7.44400    0.35467
  1   299     -7.24529    0.15613
  1   300     -5.92958    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00063    1.97065
  1 Ti   -0.00003   -0.00048   -3.00377
  2 Ti    0.00010   -0.00088    3.24856
  3 O    -2.34346   -0.00049   -1.02142
  4 O     2.34313   -0.00050   -1.02138
  5 O    -0.00094   -0.00951    0.66394
  6 O    -0.00033   -0.00106   -1.94433
  7 Ti    0.00225    0.01512    2.32983
  8 Ti    0.00049    0.10076   -0.23942
  9 O    -0.64087    0.00272   -0.08877
 10 O     0.63230    0.00629   -0.09915
 11 O    -0.01555    0.00806   -1.24357
 12 O    -0.00583   -0.02158    0.00427
 13 Ti   -0.00387    0.03431   -0.01003
 14 Ti   -0.00764   -0.01708    0.01265
 15 O     0.00385   -0.00030   -0.00366
 16 O    -0.00988   -0.02257    0.01513
 17 O     0.00092    0.00584    0.14100
 18 O     0.01277    0.00949   -0.00774
 19 Ti   -0.00951    0.05045    0.05529
 20 Ti   -0.00337    0.03308   -0.62012
 21 O    -0.11644    0.11452    0.18101
 22 O     0.10328    0.10501    0.18911
 23 O    -0.00933    0.01089   -0.05936
 24 O     0.00002    0.00057    1.96818
 25 Ti    0.00002    0.00217   -2.98774
 26 Ti    0.00013   -0.00004    3.24667
 27 O    -2.34295    0.00037   -1.02100
 28 O     2.34259    0.00041   -1.02097
 29 O    -0.00146    0.00091    0.63924
 30 O    -0.00018    0.00551   -1.94210
 31 Ti    0.00259    0.01487    2.36318
 32 Ti   -0.00069   -0.04820   -0.24730
 33 O    -0.67762   -0.00690   -0.06994
 34 O     0.67091   -0.00875   -0.07807
 35 O    -0.01724    0.01400   -1.24079
 36 O    -0.00204    0.02505    0.02154
 37 Ti    0.00349   -0.04424   -0.02800
 38 Ti   -0.00127   -0.02797   -0.00821
 39 O    -0.04038    0.02654    0.00933
 40 O     0.04697    0.01287    0.01519
 41 O    -0.00100    0.04531    0.03258
 42 O    -0.00464    0.00509   -0.01705
 43 Ti   -0.00910   -0.08587   -0.03920
 44 Ti    0.07441    0.39671   -0.15491
 45 O    -0.12728   -0.02767    0.18445
 46 O     0.11889   -0.00504    0.19467
 47 O     0.03446   -0.01508    0.05180
 48 O     0.00002    0.00045    1.97099
 49 Ti   -0.00006   -0.00210   -2.99037
 50 Ti    0.00011    0.00161    3.24678
 51 O    -2.34322   -0.00000   -1.02101
 52 O     2.34286    0.00003   -1.02093
 53 O    -0.00161    0.01286    0.66054
 54 O    -0.00030   -0.00031   -1.94010
 55 Ti    0.00383   -0.02390    2.35046
 56 Ti   -0.00078   -0.04985   -0.33512
 57 O    -0.68293    0.01716   -0.05034
 58 O     0.67435    0.01543   -0.06259
 59 O    -0.01278    0.03995   -1.25449
 60 O     0.00709   -0.00533    0.00833
 61 Ti   -0.01019   -0.01268    0.01182
 62 Ti   -0.00028    0.02599   -0.02091
 63 O     0.01007   -0.00419   -0.00108
 64 O    -0.01887    0.00386    0.00508
 65 O     0.02017   -0.00825    0.07961
 66 O    -0.00302    0.00108    0.04212
 67 Ti    0.03348    0.03659   -0.00925
 68 Ti   -0.02649   -0.02155   -0.03462
 69 O    -0.01268   -0.03228   -0.17684
 70 O     0.01951   -0.01737   -0.11014
 71 O     0.00970   -0.00653   -0.03868
 72 O    -0.04750    0.12700    0.18252
 73 N    -0.00054   -0.20729   -0.16793
 74 O    -0.04844   -0.17590    0.02069
 75 N     0.02852   -0.35528    0.19707

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.859880    2.653898   26.733907    ( 0.0000,  0.0000,  0.0000)
  73 N      2.949138    2.455808   25.565782    ( 0.0000,  0.0000,  0.0000)
  74 O      3.302488    4.742778   23.617336    ( 0.0000,  0.0000,  0.0000)
  75 N      3.038103    2.258996   24.447013    ( 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  06:48:04  -4.00   +inf  -621.399055    3      1      
iter:   2  06:51:21  -4.53  -4.02  -621.403527    3      1      
iter:   3  06:54:36  -4.82  -3.83  -621.400686    2      1      
iter:   4  06:57:52  -4.46  -4.42  -621.401079    3      1      
iter:   5  07:01:02  -4.77  -4.27  -621.400118    3      1      
iter:   6  07:03:55  -4.82  -4.67  -621.400251    3      1      
iter:   7  07:06:47  -4.87  -4.79  -621.400215    2      1      
iter:   8  07:09:58  -5.02  -4.91  -621.400259    2      1      
iter:   9  07:13:21  -5.62  -4.98  -621.400223    2      1      
iter:  10  07:16:37  -6.30  -5.05  -621.400277    3      1      
iter:  11  07:19:53  -6.59  -5.12  -621.400179    2      1      
iter:  12  07:23:09  -5.60  -5.12  -621.400305    3      1      
iter:  13  07:26:25  -5.96  -5.16  -621.400291    2      1      
iter:  14  07:29:41  -6.27  -5.21  -621.400265    3      1      
iter:  15  07:32:56  -6.76  -5.47  -621.400223    2      1      
iter:  16  07:36:12  -7.27  -5.58  -621.400233    2      1      
iter:  17  07:39:28  -7.89  -5.70  -621.400222    2      1      

Converged after 17 iterations.

Dipole moment: (-36.854032, -36.960920, -0.596284) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.247503
Potential:     -833.009797
External:        +0.000000
XC:            -495.538677
Entropy (-ST):   -0.516667
Local:          +32.159082
--------------------------
Free energy:   -621.658556
Extrapolated:  -621.400222

Fermi level: -7.30357

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.47969    0.18963
  0   298     -7.38584    0.15440
  0   299     -7.18322    0.05130
  0   300     -6.15437    0.00000

  1   297     -7.48482    0.38207
  1   298     -7.44104    0.35473
  1   299     -7.24236    0.15625
  1   300     -5.92653    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00064    1.97044
  1 Ti   -0.00003   -0.00047   -3.00376
  2 Ti    0.00010   -0.00088    3.24870
  3 O    -2.34347   -0.00049   -1.02140
  4 O     2.34314   -0.00050   -1.02136
  5 O    -0.00094   -0.00951    0.66391
  6 O    -0.00033   -0.00106   -1.94434
  7 Ti    0.00225    0.01512    2.32984
  8 Ti    0.00049    0.10076   -0.23945
  9 O    -0.64087    0.00272   -0.08871
 10 O     0.63230    0.00629   -0.09910
 11 O    -0.01554    0.00807   -1.24351
 12 O    -0.00583   -0.02158    0.00435
 13 Ti   -0.00384    0.03432   -0.01013
 14 Ti   -0.00765   -0.01712    0.01252
 15 O     0.00383   -0.00031   -0.00359
 16 O    -0.00986   -0.02257    0.01518
 17 O     0.00092    0.00582    0.14117
 18 O     0.01278    0.00949   -0.00749
 19 Ti   -0.00951    0.05049    0.05506
 20 Ti   -0.00329    0.03314   -0.62046
 21 O    -0.11662    0.11455    0.18133
 22 O     0.10343    0.10503    0.18947
 23 O    -0.00923    0.01098   -0.05894
 24 O     0.00002    0.00057    1.96795
 25 Ti    0.00002    0.00217   -2.98773
 26 Ti    0.00013   -0.00004    3.24680
 27 O    -2.34296    0.00037   -1.02098
 28 O     2.34260    0.00041   -1.02095
 29 O    -0.00146    0.00090    0.63921
 30 O    -0.00018    0.00551   -1.94211
 31 Ti    0.00259    0.01486    2.36319
 32 Ti   -0.00069   -0.04821   -0.24734
 33 O    -0.67762   -0.00690   -0.06989
 34 O     0.67090   -0.00875   -0.07801
 35 O    -0.01724    0.01400   -1.24073
 36 O    -0.00204    0.02505    0.02163
 37 Ti    0.00348   -0.04429   -0.02810
 38 Ti   -0.00126   -0.02796   -0.00835
 39 O    -0.04039    0.02654    0.00939
 40 O     0.04698    0.01286    0.01524
 41 O    -0.00098    0.04532    0.03280
 42 O    -0.00470    0.00517   -0.01678
 43 Ti   -0.00920   -0.08624   -0.03958
 44 Ti    0.07522    0.39681   -0.15407
 45 O    -0.12775   -0.02705    0.18442
 46 O     0.11915   -0.00425    0.19521
 47 O     0.03497   -0.01519    0.05223
 48 O     0.00002    0.00045    1.97078
 49 Ti   -0.00006   -0.00211   -2.99036
 50 Ti    0.00011    0.00161    3.24692
 51 O    -2.34323   -0.00000   -1.02099
 52 O     2.34287    0.00003   -1.02091
 53 O    -0.00161    0.01287    0.66050
 54 O    -0.00030   -0.00031   -1.94012
 55 Ti    0.00383   -0.02390    2.35047
 56 Ti   -0.00078   -0.04984   -0.33515
 57 O    -0.68293    0.01716   -0.05029
 58 O     0.67435    0.01543   -0.06254
 59 O    -0.01278    0.03995   -1.25443
 60 O     0.00709   -0.00532    0.00841
 61 Ti   -0.01022   -0.01264    0.01169
 62 Ti   -0.00028    0.02602   -0.02105
 63 O     0.01006   -0.00418   -0.00101
 64 O    -0.01886    0.00387    0.00515
 65 O     0.02021   -0.00827    0.07994
 66 O    -0.00308    0.00103    0.04242
 67 Ti    0.03405    0.03685   -0.00973
 68 Ti   -0.02706   -0.02112   -0.03510
 69 O    -0.01294   -0.03302   -0.17703
 70 O     0.02007   -0.01797   -0.10943
 71 O     0.00966   -0.00652   -0.03857
 72 O    -0.05954    0.13860    0.22035
 73 N     0.01360   -0.24842   -0.27115
 74 O    -0.05069   -0.17276    0.01692
 75 N     0.00873   -0.35202    0.26211

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.852258    2.648848   26.727251    ( 0.0000,  0.0000,  0.0000)
  73 N      2.938673    2.463486   25.560592    ( 0.0000,  0.0000,  0.0000)
  74 O      3.307131    4.743790   23.617616    ( 0.0000,  0.0000,  0.0000)
  75 N      3.038033    2.267594   24.438499    ( 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  07:56:54  -2.68   +inf  -621.390254    3      1      
iter:   2  08:00:18  -3.21  -3.36  -621.413536    3      1      
iter:   3  08:03:43  -3.49  -3.20  -621.396495    3      1      
iter:   4  08:07:07  -3.09  -3.69  -621.403664    3      1      
iter:   5  08:10:31  -3.56  -3.48  -621.391308    4      1      
iter:   6  08:13:46  -3.20  -3.90  -621.391412    3      1      
iter:   7  08:17:02  -3.49  -3.92  -621.389750    3      1      
iter:   8  08:20:18  -3.77  -4.16  -621.390244    2      1      
iter:   9  08:23:34  -3.75  -4.23  -621.390522    3      1      
iter:  10  08:26:50  -3.78  -4.25  -621.390529    2      1      
iter:  11  08:30:05  -3.52  -4.20  -621.391588    3      1      
iter:  12  08:33:21  -3.96  -4.06  -621.390543    4      1      
iter:  13  08:36:37  -4.23  -4.42  -621.390319    2      1      
iter:  14  08:39:52  -5.07  -4.55  -621.390698    3      1      
iter:  15  08:43:08  -5.46  -4.61  -621.390323    3      1      
iter:  16  08:46:24  -5.52  -4.83  -621.390355    2      1      
iter:  17  08:49:17  -6.12  -4.93  -621.390391    3      1      
iter:  18  08:52:09  -6.23  -4.96  -621.390352    3      1      
iter:  19  08:55:01  -6.30  -5.05  -621.390412    2      1      
iter:  20  08:58:12  -6.60  -5.02  -621.390318    2      1      
iter:  21  09:01:34  -6.06  -5.11  -621.390404    3      1      
iter:  22  09:04:56  -6.96  -5.11  -621.390407    2      1      
iter:  23  09:08:18  -6.51  -5.18  -621.390378    2      1      
iter:  24  09:11:40  -6.95  -5.28  -621.390327    2      1      
iter:  25  09:15:02  -7.84  -5.42  -621.390366    2      1      

Converged after 25 iterations.

Dipole moment: (-36.857526, -36.962815, -0.578336) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.073676
Potential:     -832.857498
External:        +0.000000
XC:            -495.509177
Entropy (-ST):   -0.516473
Local:          +32.160869
--------------------------
Free energy:   -621.648603
Extrapolated:  -621.390366

Fermi level: -7.28672

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.46304    0.18969
  0   298     -7.36994    0.15485
  0   299     -7.16678    0.05146
  0   300     -6.13779    0.00000

  1   297     -7.46810    0.38214
  1   298     -7.42448    0.35494
  1   299     -7.22600    0.15676
  1   300     -5.90994    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00063    1.97039
  1 Ti   -0.00003   -0.00047   -3.00354
  2 Ti    0.00010   -0.00088    3.24952
  3 O    -2.34367   -0.00049   -1.02138
  4 O     2.34333   -0.00050   -1.02134
  5 O    -0.00094   -0.00950    0.66401
  6 O    -0.00033   -0.00105   -1.94447
  7 Ti    0.00225    0.01512    2.33020
  8 Ti    0.00050    0.10073   -0.23938
  9 O    -0.64084    0.00272   -0.08866
 10 O     0.63228    0.00629   -0.09903
 11 O    -0.01554    0.00808   -1.24345
 12 O    -0.00584   -0.02159    0.00452
 13 Ti   -0.00375    0.03430   -0.01049
 14 Ti   -0.00769   -0.01721    0.01193
 15 O     0.00377   -0.00036   -0.00356
 16 O    -0.00980   -0.02256    0.01515
 17 O     0.00092    0.00573    0.14156
 18 O     0.01277    0.00960   -0.00641
 19 Ti   -0.00960    0.05051    0.05390
 20 Ti   -0.00290    0.03324   -0.62175
 21 O    -0.11723    0.11444    0.18200
 22 O     0.10394    0.10477    0.19014
 23 O    -0.00899    0.01122   -0.05818
 24 O     0.00002    0.00057    1.96791
 25 Ti    0.00002    0.00217   -2.98752
 26 Ti    0.00013   -0.00004    3.24762
 27 O    -2.34316    0.00037   -1.02096
 28 O     2.34280    0.00041   -1.02093
 29 O    -0.00146    0.00090    0.63933
 30 O    -0.00018    0.00550   -1.94224
 31 Ti    0.00260    0.01484    2.36352
 32 Ti   -0.00069   -0.04818   -0.24728
 33 O    -0.67760   -0.00689   -0.06984
 34 O     0.67088   -0.00874   -0.07797
 35 O    -0.01725    0.01401   -1.24067
 36 O    -0.00204    0.02507    0.02198
 37 Ti    0.00346   -0.04441   -0.02860
 38 Ti   -0.00122   -0.02776   -0.00897
 39 O    -0.04038    0.02660    0.00938
 40 O     0.04697    0.01287    0.01522
 41 O    -0.00082    0.04542    0.03356
 42 O    -0.00500    0.00547   -0.01563
 43 Ti   -0.00976   -0.08804   -0.04136
 44 Ti    0.08017    0.39674   -0.15219
 45 O    -0.12920   -0.02443    0.18315
 46 O     0.11991   -0.00097    0.19602
 47 O     0.03685   -0.01511    0.05419
 48 O     0.00002    0.00045    1.97073
 49 Ti   -0.00006   -0.00211   -2.99015
 50 Ti    0.00011    0.00161    3.24774
 51 O    -2.34342   -0.00000   -1.02097
 52 O     2.34307    0.00003   -1.02089
 53 O    -0.00161    0.01287    0.66059
 54 O    -0.00030   -0.00031   -1.94024
 55 Ti    0.00382   -0.02387    2.35086
 56 Ti   -0.00078   -0.04985   -0.33499
 57 O    -0.68291    0.01715   -0.05021
 58 O     0.67433    0.01542   -0.06246
 59 O    -0.01278    0.03994   -1.25437
 60 O     0.00709   -0.00534    0.00865
 61 Ti   -0.01037   -0.01254    0.01102
 62 Ti   -0.00028    0.02595   -0.02176
 63 O     0.01005   -0.00422   -0.00097
 64 O    -0.01882    0.00388    0.00522
 65 O     0.02037   -0.00833    0.08118
 66 O    -0.00340    0.00075    0.04368
 67 Ti    0.03644    0.03825   -0.01185
 68 Ti   -0.02962   -0.01908   -0.03760
 69 O    -0.01397   -0.03624   -0.17725
 70 O     0.02244   -0.02028   -0.10652
 71 O     0.00926   -0.00684   -0.03809
 72 O    -0.10283    0.22427    0.46901
 73 N     0.18311   -0.42514   -0.87702
 74 O    -0.05838   -0.15656    0.00440
 75 N    -0.07641   -0.24641    0.63562

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.856921    2.652212   26.731740    ( 0.0000,  0.0000,  0.0000)
  73 N      2.945696    2.458081   25.563082    ( 0.0000,  0.0000,  0.0000)
  74 O      3.304165    4.743220   23.617371    ( 0.0000,  0.0000,  0.0000)
  75 N      3.037739    2.262412   24.444347    ( 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  09:26:14  -2.97   +inf  -621.408436    2      1      
iter:   2  09:29:30  -3.45  -3.36  -621.397415    2      1      
iter:   3  09:32:46  -3.73  -3.16  -621.400718    2      1      
iter:   4  09:36:01  -3.95  -3.86  -621.400320    3      1      
iter:   5  09:39:22  -3.26  -3.85  -621.403356    3      1      
iter:   6  09:42:38  -3.31  -3.69  -621.397388    4      1      
iter:   7  09:45:53  -3.23  -4.11  -621.397793    3      1      
iter:   8  09:49:09  -3.67  -4.19  -621.397742    3      1      
iter:   9  09:52:24  -4.00  -4.28  -621.397779    3      1      
iter:  10  09:55:40  -3.93  -4.30  -621.397992    3      1      
iter:  11  09:58:36  -4.23  -4.28  -621.398367    3      1      
iter:  12  10:01:28  -4.10  -4.23  -621.397416    3      1      
iter:  13  10:04:25  -3.97  -4.30  -621.397701    3      1      
iter:  14  10:07:46  -4.99  -4.45  -621.397802    3      1      
iter:  15  10:11:02  -4.77  -4.78  -621.397786    3      1      
iter:  16  10:14:18  -6.00  -4.95  -621.397783    3      1      
iter:  17  10:17:33  -5.97  -5.01  -621.397685    2      1      
iter:  18  10:20:49  -5.00  -5.00  -621.397899    3      1      
iter:  19  10:24:05  -5.64  -4.83  -621.397832    3      1      
iter:  20  10:27:21  -5.11  -5.04  -621.397874    3      1      
iter:  21  10:30:36  -6.13  -5.03  -621.397794    2      1      
iter:  22  10:33:53  -6.87  -5.20  -621.397823    2      1      
iter:  23  10:37:08  -7.01  -5.20  -621.397804    2      1      
iter:  24  10:40:21  -7.46  -5.42  -621.397784    2      1      

Converged after 24 iterations.

Dipole moment: (-36.854929, -36.961289, -0.594555) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.270815
Potential:     -833.025804
External:        +0.000000
XC:            -495.543715
Entropy (-ST):   -0.516583
Local:          +32.159212
--------------------------
Free energy:   -621.656075
Extrapolated:  -621.397784

Fermi level: -7.30192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.47812    0.18966
  0   298     -7.38445    0.15452
  0   299     -7.18167    0.05134
  0   300     -6.15280    0.00000

  1   297     -7.48323    0.38210
  1   298     -7.43944    0.35476
  1   299     -7.24082    0.15638
  1   300     -5.92496    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00063    1.97055
  1 Ti   -0.00003   -0.00047   -3.00384
  2 Ti    0.00010   -0.00088    3.24861
  3 O    -2.34353   -0.00049   -1.02149
  4 O     2.34320   -0.00050   -1.02145
  5 O    -0.00094   -0.00951    0.66394
  6 O    -0.00033   -0.00106   -1.94434
  7 Ti    0.00225    0.01513    2.32987
  8 Ti    0.00049    0.10075   -0.23949
  9 O    -0.64087    0.00272   -0.08872
 10 O     0.63231    0.00629   -0.09910
 11 O    -0.01554    0.00806   -1.24356
 12 O    -0.00584   -0.02160    0.00433
 13 Ti   -0.00381    0.03431   -0.01023
 14 Ti   -0.00766   -0.01710    0.01249
 15 O     0.00384   -0.00036   -0.00359
 16 O    -0.00987   -0.02261    0.01517
 17 O     0.00092    0.00589    0.14155
 18 O     0.01278    0.00957   -0.00750
 19 Ti   -0.00963    0.05020    0.05481
 20 Ti   -0.00302    0.03333   -0.62160
 21 O    -0.11689    0.11451    0.18162
 22 O     0.10366    0.10489    0.18976
 23 O    -0.00934    0.01087   -0.05806
 24 O     0.00002    0.00057    1.96807
 25 Ti    0.00002    0.00217   -2.98782
 26 Ti    0.00013   -0.00004    3.24671
 27 O    -2.34302    0.00037   -1.02106
 28 O     2.34266    0.00041   -1.02104
 29 O    -0.00146    0.00090    0.63924
 30 O    -0.00018    0.00550   -1.94211
 31 Ti    0.00260    0.01484    2.36321
 32 Ti   -0.00069   -0.04820   -0.24739
 33 O    -0.67763   -0.00690   -0.06990
 34 O     0.67092   -0.00875   -0.07802
 35 O    -0.01724    0.01401   -1.24078
 36 O    -0.00204    0.02508    0.02166
 37 Ti    0.00347   -0.04420   -0.02795
 38 Ti   -0.00124   -0.02791   -0.00835
 39 O    -0.04035    0.02659    0.00945
 40 O     0.04694    0.01290    0.01530
 41 O    -0.00094    0.04534    0.03325
 42 O    -0.00478    0.00523   -0.01652
 43 Ti   -0.00960   -0.08621   -0.04059
 44 Ti    0.07743    0.39847   -0.15511
 45 O    -0.12813   -0.02603    0.18374
 46 O     0.11933   -0.00288    0.19502
 47 O     0.03554   -0.01501    0.05289
 48 O     0.00002    0.00045    1.97089
 49 Ti   -0.00006   -0.00211   -2.99046
 50 Ti    0.00011    0.00161    3.24683
 51 O    -2.34329   -0.00000   -1.02108
 52 O     2.34293    0.00003   -1.02100
 53 O    -0.00161    0.01287    0.66053
 54 O    -0.00030   -0.00030   -1.94010
 55 Ti    0.00383   -0.02388    2.35050
 56 Ti   -0.00078   -0.04985   -0.33516
 57 O    -0.68295    0.01715   -0.05028
 58 O     0.67437    0.01543   -0.06254
 59 O    -0.01278    0.03995   -1.25444
 60 O     0.00709   -0.00535    0.00840
 61 Ti   -0.01028   -0.01274    0.01171
 62 Ti   -0.00028    0.02596   -0.02121
 63 O     0.01010   -0.00419   -0.00093
 64 O    -0.01887    0.00389    0.00523
 65 O     0.02026   -0.00836    0.08032
 66 O    -0.00318    0.00095    0.04263
 67 Ti    0.03470    0.03700   -0.01007
 68 Ti   -0.02782   -0.02095   -0.03573
 69 O    -0.01345   -0.03427   -0.17729
 70 O     0.02107   -0.01896   -0.10849
 71 O     0.00952   -0.00661   -0.03826
 72 O    -0.07352    0.15133    0.21771
 73 N     0.02557   -0.26531   -0.25567
 74 O    -0.05246   -0.16756    0.01244
 75 N    -0.00716   -0.35057    0.25538

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.862627    2.656189   26.736917    ( 0.0000,  0.0000,  0.0000)
  73 N      2.953274    2.451089   25.566161    ( 0.0000,  0.0000,  0.0000)
  74 O      3.300421    4.742601   23.617065    ( 0.0000,  0.0000,  0.0000)
  75 N      3.037229    2.255362   24.452358    ( 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  11:02:18  -2.78   +inf  -621.425789    3      1      
iter:   2  11:05:40  -3.23  -3.13  -621.415103    3      1      
iter:   3  11:09:02  -3.53  -2.92  -621.409242    3      1      
iter:   4  11:12:25  -3.79  -3.61  -621.406261    3      1      
iter:   5  11:15:47  -3.12  -3.69  -621.412872    3      1      
iter:   6  11:19:09  -3.21  -3.50  -621.402019    4      1      
iter:   7  11:22:27  -3.25  -3.93  -621.403325    2      1      
iter:   8  11:25:42  -3.60  -3.94  -621.402727    3      1      
iter:   9  11:28:58  -4.00  -4.09  -621.402529    3      1      
iter:  10  11:32:14  -4.07  -4.19  -621.403223    3      1      
iter:  11  11:35:30  -4.59  -4.15  -621.402546    3      1      
iter:  12  11:38:45  -4.81  -4.31  -621.402646    3      1      
iter:  13  11:42:01  -4.15  -4.34  -621.401904    3      1      
iter:  14  11:45:17  -4.05  -4.34  -621.402478    3      1      
iter:  15  11:48:32  -4.19  -4.56  -621.402570    2      1      
iter:  16  11:51:37  -4.43  -4.50  -621.402746    2      1      
iter:  17  11:54:29  -5.34  -4.54  -621.402721    3      1      
iter:  18  11:57:22  -5.64  -4.62  -621.402665    2      1      
iter:  19  12:00:14  -5.97  -4.67  -621.402610    2      1      
iter:  20  12:03:33  -5.07  -4.71  -621.402433    3      1      
iter:  21  12:06:57  -5.69  -4.79  -621.402483    3      1      
iter:  22  12:10:21  -5.66  -4.81  -621.402565    2      1      
iter:  23  12:13:45  -5.88  -4.75  -621.402487    3      1      
iter:  24  12:17:10  -4.53  -4.80  -621.402883    3      1      
iter:  25  12:20:34  -4.45  -4.55  -621.402628    3      1      
iter:  26  12:23:58  -4.79  -4.98  -621.402637    2      1      
iter:  27  12:27:21  -5.81  -4.98  -621.402551    3      1      
iter:  28  12:30:35  -6.46  -5.05  -621.402578    2      1      
iter:  29  12:33:47  -5.42  -5.14  -621.402570    2      1      
iter:  30  12:36:58  -6.29  -5.15  -621.402673    2      1      
iter:  31  12:40:11  -5.22  -5.04  -621.402648    3      1      
iter:  32  12:43:22  -5.74  -4.93  -621.402666    3      1      
iter:  33  12:46:34  -5.02  -5.03  -621.402656    3      1      
iter:  34  12:49:45  -6.26  -5.15  -621.402607    3      1      
iter:  35  12:52:57  -6.92  -5.66  -621.402573    2      1      
iter:  36  12:56:09  -5.99  -5.68  -621.402590    2      1      
iter:  37  12:59:20  -7.09  -5.59  -621.402587    2      1      
iter:  38  13:02:32  -7.46  -5.73  -621.402589    2      1      

Converged after 38 iterations.

Dipole moment: (-36.851900, -36.959795, -0.614554) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.639938
Potential:     -833.328048
External:        +0.000000
XC:            -495.613663
Entropy (-ST):   -0.516751
Local:          +32.157559
--------------------------
Free energy:   -621.660964
Extrapolated:  -621.402589

Fermi level: -7.32053

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.49654    0.18960
  0   298     -7.40219    0.15411
  0   299     -7.19992    0.05120
  0   300     -6.17117    0.00000

  1   297     -7.50161    0.38198
  1   298     -7.45773    0.35453
  1   299     -7.25899    0.15592
  1   300     -5.94333    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00063    1.97082
  1 Ti   -0.00003   -0.00048   -3.00380
  2 Ti    0.00010   -0.00088    3.24807
  3 O    -2.34335   -0.00049   -1.02132
  4 O     2.34302   -0.00050   -1.02128
  5 O    -0.00094   -0.00951    0.66400
  6 O    -0.00033   -0.00106   -1.94416
  7 Ti    0.00225    0.01511    2.32968
  8 Ti    0.00049    0.10077   -0.23947
  9 O    -0.64086    0.00272   -0.08874
 10 O     0.63229    0.00629   -0.09912
 11 O    -0.01555    0.00806   -1.24347
 12 O    -0.00583   -0.02156    0.00423
 13 Ti   -0.00388    0.03429   -0.00993
 14 Ti   -0.00763   -0.01705    0.01284
 15 O     0.00387   -0.00031   -0.00358
 16 O    -0.00990   -0.02259    0.01523
 17 O     0.00092    0.00585    0.14084
 18 O     0.01276    0.00944   -0.00815
 19 Ti   -0.00948    0.05004    0.05576
 20 Ti   -0.00356    0.03332   -0.61921
 21 O    -0.11626    0.11474    0.18122
 22 O     0.10311    0.10528    0.18938
 23 O    -0.00924    0.01098   -0.05901
 24 O     0.00002    0.00057    1.96834
 25 Ti    0.00002    0.00217   -2.98777
 26 Ti    0.00013   -0.00004    3.24618
 27 O    -2.34284    0.00037   -1.02089
 28 O     2.34248    0.00041   -1.02087
 29 O    -0.00146    0.00090    0.63930
 30 O    -0.00018    0.00551   -1.94194
 31 Ti    0.00259    0.01489    2.36303
 32 Ti   -0.00069   -0.04820   -0.24734
 33 O    -0.67761   -0.00690   -0.06991
 34 O     0.67089   -0.00875   -0.07804
 35 O    -0.01724    0.01400   -1.24069
 36 O    -0.00204    0.02502    0.02144
 37 Ti    0.00349   -0.04422   -0.02786
 38 Ti   -0.00128   -0.02803   -0.00810
 39 O    -0.04038    0.02655    0.00941
 40 O     0.04697    0.01289    0.01528
 41 O    -0.00105    0.04530    0.03225
 42 O    -0.00457    0.00495   -0.01744
 43 Ti   -0.00893   -0.08493   -0.03859
 44 Ti    0.07369    0.39770   -0.15468
 45 O    -0.12667   -0.02915    0.18538
 46 O     0.11835   -0.00669    0.19516
 47 O     0.03410   -0.01562    0.05094
 48 O     0.00002    0.00045    1.97116
 49 Ti   -0.00006   -0.00210   -2.99040
 50 Ti    0.00011    0.00161    3.24629
 51 O    -2.34311   -0.00000   -1.02090
 52 O     2.34275    0.00003   -1.02082
 53 O    -0.00161    0.01286    0.66060
 54 O    -0.00030   -0.00031   -1.93994
 55 Ti    0.00383   -0.02390    2.35030
 56 Ti   -0.00079   -0.04986   -0.33519
 57 O    -0.68292    0.01716   -0.05031
 58 O     0.67434    0.01543   -0.06257
 59 O    -0.01278    0.03996   -1.25440
 60 O     0.00709   -0.00532    0.00829
 61 Ti   -0.01015   -0.01269    0.01200
 62 Ti   -0.00028    0.02601   -0.02077
 63 O     0.01005   -0.00417   -0.00099
 64 O    -0.01887    0.00387    0.00515
 65 O     0.02013   -0.00826    0.07915
 66 O    -0.00293    0.00120    0.04171
 67 Ti    0.03281    0.03627   -0.00830
 68 Ti   -0.02581   -0.02247   -0.03349
 69 O    -0.01176   -0.03066   -0.17766
 70 O     0.01841   -0.01615   -0.11141
 71 O     0.00983   -0.00622   -0.03931
 72 O    -0.02124    0.08371   -0.01934
 73 N    -0.06148   -0.04054    0.55356
 74 O    -0.04690   -0.18162    0.02179
 75 N     0.08984   -0.45871   -0.32595

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.860192    2.654634   26.735067    ( 0.0000,  0.0000,  0.0000)
  73 N      2.950272    2.453724   25.565067    ( 0.0000,  0.0000,  0.0000)
  74 O      3.301904    4.743006   23.617134    ( 0.0000,  0.0000,  0.0000)
  75 N      3.037204    2.258138   24.448747    ( 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  13:10:13  -3.56   +inf  -621.400807    3      1      
iter:   2  13:13:06  -3.95  -3.38  -621.424313    3      1      
iter:   3  13:15:58  -4.32  -3.19  -621.403133    3      1      
iter:   4  13:19:09  -4.59  -3.99  -621.402778    2      1      
iter:   5  13:22:31  -4.89  -4.03  -621.404572    3      1      
iter:   6  13:25:53  -4.32  -3.84  -621.402263    2      1      
iter:   7  13:29:16  -4.41  -4.18  -621.401270    3      1      
iter:   8  13:32:38  -4.60  -4.46  -621.401200    2      1      
iter:   9  13:36:01  -5.41  -4.52  -621.401583    3      1      
iter:  10  13:39:23  -4.88  -4.52  -621.401121    2      1      
iter:  11  13:42:45  -5.21  -4.65  -621.401489    3      1      
iter:  12  13:46:07  -5.32  -4.79  -621.401314    2      1      
iter:  13  13:49:29  -5.76  -4.85  -621.401283    3      1      
iter:  14  13:52:43  -6.04  -5.02  -621.401373    2      1      
iter:  15  13:55:59  -6.49  -5.15  -621.401328    2      1      
iter:  16  13:59:15  -6.36  -5.21  -621.401326    2      1      
iter:  17  14:02:17  -6.92  -5.25  -621.401307    2      1      
iter:  18  14:05:09  -7.07  -5.33  -621.401337    2      1      
iter:  19  14:08:02  -7.77  -5.45  -621.401311    2      1      

Converged after 19 iterations.

Dipole moment: (-36.853081, -36.960498, -0.605715) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.404117
Potential:     -833.139559
External:        +0.000000
XC:            -495.566589
Entropy (-ST):   -0.516765
Local:          +32.159102
--------------------------
Free energy:   -621.659694
Extrapolated:  -621.401311

Fermi level: -7.31241

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.48838    0.18959
  0   298     -7.39442    0.15428
  0   299     -7.19197    0.05126
  0   300     -6.16307    0.00000

  1   297     -7.49358    0.38203
  1   298     -7.44978    0.35465
  1   299     -7.25107    0.15613
  1   300     -5.93523    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00064    1.97052
  1 Ti   -0.00003   -0.00047   -3.00363
  2 Ti    0.00010   -0.00088    3.24837
  3 O    -2.34336   -0.00049   -1.02134
  4 O     2.34303   -0.00050   -1.02130
  5 O    -0.00094   -0.00951    0.66402
  6 O    -0.00033   -0.00106   -1.94422
  7 Ti    0.00225    0.01515    2.32986
  8 Ti    0.00049    0.10076   -0.23933
  9 O    -0.64085    0.00272   -0.08870
 10 O     0.63228    0.00629   -0.09909
 11 O    -0.01555    0.00807   -1.24340
 12 O    -0.00583   -0.02157    0.00436
 13 Ti   -0.00386    0.03424   -0.01020
 14 Ti   -0.00764   -0.01711    0.01231
 15 O     0.00382   -0.00032   -0.00372
 16 O    -0.00986   -0.02258    0.01507
 17 O     0.00091    0.00581    0.14083
 18 O     0.01279    0.00941   -0.00774
 19 Ti   -0.00947    0.05034    0.05552
 20 Ti   -0.00348    0.03338   -0.61971
 21 O    -0.11655    0.11466    0.18128
 22 O     0.10336    0.10517    0.18943
 23 O    -0.00916    0.01105   -0.05902
 24 O     0.00002    0.00057    1.96803
 25 Ti    0.00002    0.00217   -2.98760
 26 Ti    0.00013   -0.00005    3.24647
 27 O    -2.34285    0.00037   -1.02091
 28 O     2.34249    0.00041   -1.02089
 29 O    -0.00146    0.00090    0.63930
 30 O    -0.00018    0.00551   -1.94200
 31 Ti    0.00259    0.01484    2.36321
 32 Ti   -0.00069   -0.04822   -0.24720
 33 O    -0.67760   -0.00691   -0.06988
 34 O     0.67088   -0.00875   -0.07800
 35 O    -0.01724    0.01400   -1.24065
 36 O    -0.00204    0.02502    0.02163
 37 Ti    0.00348   -0.04420   -0.02816
 38 Ti   -0.00126   -0.02790   -0.00847
 39 O    -0.04039    0.02655    0.00925
 40 O     0.04698    0.01288    0.01510
 41 O    -0.00100    0.04530    0.03257
 42 O    -0.00465    0.00515   -0.01704
 43 Ti   -0.00901   -0.08547   -0.03868
 44 Ti    0.07447    0.39726   -0.15526
 45 O    -0.12747   -0.02797    0.18500
 46 O     0.11888   -0.00529    0.19546
 47 O     0.03477   -0.01552    0.05177
 48 O     0.00002    0.00046    1.97086
 49 Ti   -0.00006   -0.00210   -2.99024
 50 Ti    0.00011    0.00161    3.24659
 51 O    -2.34312   -0.00000   -1.02093
 52 O     2.34276    0.00003   -1.02085
 53 O    -0.00161    0.01287    0.66061
 54 O    -0.00030   -0.00031   -1.94000
 55 Ti    0.00383   -0.02390    2.35049
 56 Ti   -0.00078   -0.04984   -0.33504
 57 O    -0.68291    0.01716   -0.05028
 58 O     0.67433    0.01543   -0.06254
 59 O    -0.01278    0.03996   -1.25436
 60 O     0.00709   -0.00531    0.00845
 61 Ti   -0.01020   -0.01263    0.01170
 62 Ti   -0.00028    0.02595   -0.02110
 63 O     0.01002   -0.00418   -0.00113
 64 O    -0.01883    0.00387    0.00502
 65 O     0.02018   -0.00824    0.07959
 66 O    -0.00304    0.00109    0.04210
 67 Ti    0.03363    0.03629   -0.00889
 68 Ti   -0.02664   -0.02171   -0.03435
 69 O    -0.01224   -0.03198   -0.17789
 70 O     0.01928   -0.01713   -0.11051
 71 O     0.00973   -0.00629   -0.03914
 72 O    -0.04432    0.10543    0.06484
 73 N    -0.02894   -0.13942    0.17945
 74 O    -0.04806   -0.17593    0.01894
 75 N     0.04239   -0.40606   -0.02854

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.856493    2.652394   26.732202    ( 0.0000,  0.0000,  0.0000)
  73 N      2.945961    2.457133   25.562684    ( 0.0000,  0.0000,  0.0000)
  74 O      3.304036    4.743621   23.617221    ( 0.0000,  0.0000,  0.0000)
  75 N      3.036794    2.262220   24.444776    ( 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  14:26:00  -3.40   +inf  -621.397866    3      1      
iter:   2  14:29:16  -3.94  -3.81  -621.403460    3      1      
iter:   3  14:32:33  -4.23  -3.66  -621.399591    3      1      
iter:   4  14:35:49  -4.19  -4.08  -621.399763    3      1      
iter:   5  14:38:49  -4.28  -4.05  -621.397863    3      1      
iter:   6  14:41:41  -4.12  -4.28  -621.397785    3      1      
iter:   7  14:44:39  -4.60  -4.31  -621.398181    2      1      
iter:   8  14:48:00  -4.23  -4.52  -621.398055    3      1      
iter:   9  14:51:16  -4.99  -4.51  -621.398433    3      1      
iter:  10  14:54:32  -5.25  -4.69  -621.398017    2      1      
iter:  11  14:57:48  -5.75  -4.62  -621.398500    3      1      
iter:  12  15:01:04  -6.04  -4.73  -621.398429    2      1      
iter:  13  15:04:20  -6.01  -4.95  -621.398321    2      1      
iter:  14  15:07:35  -6.43  -5.13  -621.398240    2      1      
iter:  15  15:10:27  -6.48  -5.19  -621.398368    2      1      
iter:  16  15:13:20  -6.89  -5.25  -621.398301    2      1      
iter:  17  15:16:24  -7.38  -5.38  -621.398320    2      1      
iter:  18  15:19:48  -7.18  -5.50  -621.398309    2      1      
iter:  19  15:23:12  -7.65  -5.56  -621.398301    2      1      

Converged after 19 iterations.

Dipole moment: (-36.854552, -36.961204, -0.598319) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.306164
Potential:     -833.057168
External:        +0.000000
XC:            -495.549065
Entropy (-ST):   -0.516646
Local:          +32.160091
--------------------------
Free energy:   -621.656624
Extrapolated:  -621.398301

Fermi level: -7.30549

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.48158    0.18963
  0   298     -7.38798    0.15450
  0   299     -7.18521    0.05133
  0   300     -6.15620    0.00000

  1   297     -7.48682    0.38211
  1   298     -7.44296    0.35473
  1   299     -7.24435    0.15633
  1   300     -5.92836    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00064    1.97050
  1 Ti   -0.00003   -0.00047   -3.00376
  2 Ti    0.00010   -0.00088    3.24863
  3 O    -2.34347   -0.00049   -1.02137
  4 O     2.34313   -0.00050   -1.02133
  5 O    -0.00094   -0.00951    0.66392
  6 O    -0.00033   -0.00106   -1.94425
  7 Ti    0.00225    0.01514    2.32970
  8 Ti    0.00050    0.10075   -0.23954
  9 O    -0.64088    0.00272   -0.08873
 10 O     0.63231    0.00629   -0.09911
 11 O    -0.01555    0.00806   -1.24349
 12 O    -0.00584   -0.02158    0.00439
 13 Ti   -0.00380    0.03440   -0.01016
 14 Ti   -0.00767   -0.01715    0.01255
 15 O     0.00382   -0.00038   -0.00356
 16 O    -0.00985   -0.02262    0.01519
 17 O     0.00091    0.00575    0.14125
 18 O     0.01276    0.00949   -0.00729
 19 Ti   -0.00959    0.04999    0.05454
 20 Ti   -0.00320    0.03325   -0.62137
 21 O    -0.11677    0.11461    0.18144
 22 O     0.10351    0.10506    0.18959
 23 O    -0.00915    0.01105   -0.05877
 24 O     0.00002    0.00057    1.96802
 25 Ti    0.00002    0.00217   -2.98774
 26 Ti    0.00013   -0.00004    3.24673
 27 O    -2.34296    0.00037   -1.02095
 28 O     2.34259    0.00041   -1.02092
 29 O    -0.00146    0.00091    0.63923
 30 O    -0.00018    0.00551   -1.94203
 31 Ti    0.00259    0.01485    2.36304
 32 Ti   -0.00069   -0.04822   -0.24748
 33 O    -0.67763   -0.00690   -0.06991
 34 O     0.67091   -0.00874   -0.07804
 35 O    -0.01725    0.01402   -1.24072
 36 O    -0.00204    0.02506    0.02172
 37 Ti    0.00349   -0.04440   -0.02823
 38 Ti   -0.00127   -0.02796   -0.00837
 39 O    -0.04037    0.02659    0.00935
 40 O     0.04696    0.01291    0.01520
 41 O    -0.00089    0.04545    0.03301
 42 O    -0.00484    0.00529   -0.01652
 43 Ti   -0.00941   -0.08612   -0.04031
 44 Ti    0.07695    0.39839   -0.15541
 45 O    -0.12797   -0.02669    0.18409
 46 O     0.11908   -0.00371    0.19541
 47 O     0.03560   -0.01537    0.05256
 48 O     0.00002    0.00046    1.97084
 49 Ti   -0.00006   -0.00210   -2.99037
 50 Ti    0.00011    0.00161    3.24684
 51 O    -2.34322   -0.00000   -1.02096
 52 O     2.34287    0.00003   -1.02088
 53 O    -0.00161    0.01287    0.66052
 54 O    -0.00030   -0.00031   -1.94003
 55 Ti    0.00382   -0.02390    2.35030
 56 Ti   -0.00078   -0.04982   -0.33527
 57 O    -0.68294    0.01716   -0.05031
 58 O     0.67436    0.01543   -0.06257
 59 O    -0.01278    0.03995   -1.25443
 60 O     0.00709   -0.00533    0.00847
 61 Ti   -0.01024   -0.01263    0.01163
 62 Ti   -0.00030    0.02606   -0.02104
 63 O     0.01007   -0.00418   -0.00093
 64 O    -0.01887    0.00389    0.00526
 65 O     0.02027   -0.00835    0.08017
 66 O    -0.00322    0.00097    0.04272
 67 Ti    0.03454    0.03718   -0.01001
 68 Ti   -0.02768   -0.02099   -0.03555
 69 O    -0.01266   -0.03343   -0.17814
 70 O     0.02039   -0.01823   -0.10934
 71 O     0.00949   -0.00651   -0.03876
 72 O    -0.06421    0.13901    0.15418
 73 N     0.01344   -0.22581   -0.08453
 74 O    -0.05198   -0.16857    0.01431
 75 N     0.00399   -0.37797    0.15949

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.847096    2.647198   26.725023    ( 0.0000,  0.0000,  0.0000)
  73 N      2.935800    2.464688   25.556251    ( 0.0000,  0.0000,  0.0000)
  74 O      3.309251    4.745300   23.617340    ( 0.0000,  0.0000,  0.0000)
  75 N      3.035168    2.272582   24.435867    ( 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  15:46:18  -2.69   +inf  -621.388007    4      1      
iter:   2  15:49:10  -3.26  -3.58  -621.399205    3      1      
iter:   3  15:52:02  -3.54  -3.45  -621.393579    3      1      
iter:   4  15:54:55  -3.38  -3.76  -621.396307    3      1      
iter:   5  15:57:47  -3.53  -3.66  -621.387699    4      1      
iter:   6  16:00:55  -3.60  -4.00  -621.388596    3      1      
iter:   7  16:04:17  -3.84  -4.15  -621.388257    3      1      
iter:   8  16:07:39  -3.92  -4.23  -621.388647    2      1      
iter:   9  16:11:01  -4.63  -4.32  -621.388598    3      1      
iter:  10  16:14:20  -5.00  -4.41  -621.388440    3      1      
iter:  11  16:17:35  -4.51  -4.45  -621.388811    3      1      
iter:  12  16:20:56  -4.76  -4.58  -621.388428    2      1      
iter:  13  16:24:12  -4.87  -4.60  -621.389174    2      1      
iter:  14  16:27:28  -5.47  -4.51  -621.388565    3      1      
iter:  15  16:30:43  -6.15  -4.83  -621.388651    3      1      
iter:  16  16:33:59  -5.09  -4.97  -621.388748    3      1      
iter:  17  16:37:15  -5.93  -4.85  -621.388687    3      1      
iter:  18  16:40:31  -5.64  -4.97  -621.388739    2      1      
iter:  19  16:43:33  -6.17  -4.88  -621.388537    3      1      
iter:  20  16:46:25  -7.04  -4.88  -621.388679    2      1      
iter:  21  16:49:17  -6.66  -5.03  -621.388751    2      1      
iter:  22  16:52:31  -5.69  -4.94  -621.388814    3      1      
iter:  23  16:55:54  -6.34  -4.98  -621.388694    2      1      
iter:  24  16:59:11  -6.55  -5.27  -621.388696    2      1      
iter:  25  17:02:29  -7.12  -5.25  -621.388662    2      1      
iter:  26  17:05:46  -7.31  -5.37  -621.388644    2      1      
iter:  27  17:08:58  -8.01  -5.37  -621.388656    2      1      

Converged after 27 iterations.

Dipole moment: (-36.857852, -36.962844, -0.583356) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.231797
Potential:     -832.986838
External:        +0.000000
XC:            -495.537806
Entropy (-ST):   -0.516474
Local:          +32.162429
--------------------------
Free energy:   -621.646893
Extrapolated:  -621.388656

Fermi level: -7.29150

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.46773    0.18967
  0   298     -7.37494    0.15495
  0   299     -7.17164    0.05149
  0   300     -6.14242    0.00000

  1   297     -7.47293    0.38217
  1   298     -7.42924    0.35492
  1   299     -7.23087    0.15684
  1   300     -5.91458    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00063    1.97038
  1 Ti   -0.00003   -0.00047   -3.00353
  2 Ti    0.00010   -0.00088    3.24930
  3 O    -2.34358   -0.00049   -1.02135
  4 O     2.34324   -0.00050   -1.02131
  5 O    -0.00094   -0.00951    0.66393
  6 O    -0.00033   -0.00106   -1.94443
  7 Ti    0.00225    0.01513    2.32993
  8 Ti    0.00050    0.10074   -0.23953
  9 O    -0.64088    0.00271   -0.08871
 10 O     0.63232    0.00629   -0.09908
 11 O    -0.01554    0.00808   -1.24353
 12 O    -0.00584   -0.02157    0.00457
 13 Ti   -0.00370    0.03459   -0.01056
 14 Ti   -0.00772   -0.01716    0.01206
 15 O     0.00375   -0.00044   -0.00353
 16 O    -0.00978   -0.02262    0.01514
 17 O     0.00092    0.00568    0.14184
 18 O     0.01278    0.00959   -0.00619
 19 Ti   -0.00972    0.05020    0.05314
 20 Ti   -0.00272    0.03353   -0.62410
 21 O    -0.11746    0.11453    0.18196
 22 O     0.10407    0.10484    0.19011
 23 O    -0.00899    0.01126   -0.05799
 24 O     0.00002    0.00057    1.96790
 25 Ti    0.00002    0.00218   -2.98751
 26 Ti    0.00013   -0.00004    3.24741
 27 O    -2.34307    0.00037   -1.02092
 28 O     2.34271    0.00041   -1.02089
 29 O    -0.00146    0.00091    0.63927
 30 O    -0.00018    0.00552   -1.94221
 31 Ti    0.00260    0.01486    2.36329
 32 Ti   -0.00069   -0.04821   -0.24751
 33 O    -0.67765   -0.00689   -0.06987
 34 O     0.67093   -0.00873   -0.07800
 35 O    -0.01725    0.01401   -1.24073
 36 O    -0.00204    0.02510    0.02203
 37 Ti    0.00347   -0.04467   -0.02864
 38 Ti   -0.00123   -0.02800   -0.00917
 39 O    -0.04039    0.02666    0.00933
 40 O     0.04697    0.01292    0.01517
 41 O    -0.00070    0.04552    0.03395
 42 O    -0.00517    0.00553   -0.01530
 43 Ti   -0.01004   -0.08806   -0.04284
 44 Ti    0.08240    0.40034   -0.15507
 45 O    -0.12951   -0.02383    0.18258
 46 O     0.11969   -0.00010    0.19611
 47 O     0.03780   -0.01523    0.05457
 48 O     0.00002    0.00045    1.97072
 49 Ti   -0.00006   -0.00211   -2.99015
 50 Ti    0.00011    0.00161    3.24752
 51 O    -2.34334   -0.00000   -1.02093
 52 O     2.34298    0.00003   -1.02085
 53 O    -0.00161    0.01286    0.66054
 54 O    -0.00030   -0.00032   -1.94021
 55 Ti    0.00382   -0.02390    2.35055
 56 Ti   -0.00077   -0.04982   -0.33524
 57 O    -0.68295    0.01715   -0.05028
 58 O     0.67437    0.01542   -0.06253
 59 O    -0.01278    0.03994   -1.25444
 60 O     0.00709   -0.00538    0.00866
 61 Ti   -0.01041   -0.01262    0.01082
 62 Ti   -0.00030    0.02615   -0.02198
 63 O     0.01009   -0.00422   -0.00100
 64 O    -0.01884    0.00390    0.00521
 65 O     0.02046   -0.00837    0.08155
 66 O    -0.00356    0.00070    0.04404
 67 Ti    0.03722    0.03851   -0.01190
 68 Ti   -0.03049   -0.01877   -0.03803
 69 O    -0.01336   -0.03672   -0.17937
 70 O     0.02275   -0.02073   -0.10662
 71 O     0.00909   -0.00690   -0.03818
 72 O    -0.07930    0.20212    0.35277
 73 N     0.17204   -0.37863   -0.51213
 74 O    -0.06592   -0.14845    0.00175
 75 N    -0.03665   -0.30905    0.42293

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.853507    2.651016   26.730153    ( 0.0000,  0.0000,  0.0000)
  73 N      2.943456    2.458843   25.560489    ( 0.0000,  0.0000,  0.0000)
  74 O      3.305552    4.744287   23.617177    ( 0.0000,  0.0000,  0.0000)
  75 N      3.035900    2.265536   24.442445    ( 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  17:17:07  -2.94   +inf  -621.404619    3      1      
iter:   2  17:20:24  -3.47  -3.42  -621.394109    3      1      
iter:   3  17:23:39  -3.76  -3.22  -621.397983    2      1      
iter:   4  17:26:55  -3.95  -3.91  -621.398294    2      1      
iter:   5  17:30:11  -4.09  -3.89  -621.397612    3      1      
iter:   6  17:33:28  -4.18  -3.91  -621.396972    3      1      
iter:   7  17:36:44  -4.36  -3.92  -621.397229    3      1      
iter:   8  17:40:02  -4.23  -3.98  -621.396524    3      1      
iter:   9  17:43:18  -4.28  -4.10  -621.395182    3      1      
iter:  10  17:46:35  -3.70  -4.10  -621.396761    3      1      
iter:  11  17:49:51  -4.44  -4.19  -621.395872    2      1      
iter:  12  17:52:54  -4.90  -4.41  -621.396168    2      1      
iter:  13  17:55:50  -5.20  -4.52  -621.395708    2      1      
iter:  14  17:58:43  -5.11  -4.53  -621.395821    2      1      
iter:  15  18:01:46  -5.69  -4.67  -621.395981    2      1      
iter:  16  18:04:39  -6.03  -4.77  -621.396071    2      1      
iter:  17  18:07:32  -6.02  -4.93  -621.395987    2      1      
iter:  18  18:10:31  -6.48  -5.13  -621.395964    2      1      
iter:  19  18:13:54  -7.02  -5.22  -621.395979    2      1      
iter:  20  18:17:18  -7.13  -5.35  -621.395924    2      1      
iter:  21  18:20:41  -7.38  -5.39  -621.395978    2      1      
iter:  22  18:24:04  -7.33  -5.47  -621.395962    2      1      
iter:  23  18:27:26  -7.68  -5.61  -621.395965    2      1      

Converged after 23 iterations.

Dipole moment: (-36.855181, -36.961551, -0.596540) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.340381
Potential:     -833.080053
External:        +0.000000
XC:            -495.558028
Entropy (-ST):   -0.516582
Local:          +32.160025
--------------------------
Free energy:   -621.654256
Extrapolated:  -621.395965

Fermi level: -7.30374

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.47990    0.18965
  0   298     -7.38643    0.15460
  0   299     -7.18356    0.05137
  0   300     -6.15456    0.00000

  1   297     -7.48509    0.38213
  1   298     -7.44127    0.35477
  1   299     -7.24272    0.15645
  1   300     -5.92671    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00063    1.97061
  1 Ti   -0.00003   -0.00047   -3.00375
  2 Ti    0.00010   -0.00088    3.24877
  3 O    -2.34347   -0.00049   -1.02147
  4 O     2.34313   -0.00050   -1.02143
  5 O    -0.00094   -0.00951    0.66383
  6 O    -0.00033   -0.00106   -1.94438
  7 Ti    0.00225    0.01515    2.32977
  8 Ti    0.00050    0.10076   -0.23946
  9 O    -0.64088    0.00272   -0.08878
 10 O     0.63232    0.00629   -0.09916
 11 O    -0.01554    0.00807   -1.24365
 12 O    -0.00584   -0.02162    0.00431
 13 Ti   -0.00378    0.03449   -0.01034
 14 Ti   -0.00769   -0.01711    0.01244
 15 O     0.00381   -0.00041   -0.00363
 16 O    -0.00985   -0.02263    0.01510
 17 O     0.00092    0.00575    0.14117
 18 O     0.01276    0.00953   -0.00725
 19 Ti   -0.00963    0.05012    0.05463
 20 Ti   -0.00304    0.03362   -0.62092
 21 O    -0.11694    0.11461    0.18182
 22 O     0.10368    0.10496    0.18995
 23 O    -0.00917    0.01104   -0.05798
 24 O     0.00002    0.00057    1.96813
 25 Ti    0.00002    0.00218   -2.98772
 26 Ti    0.00013   -0.00004    3.24688
 27 O    -2.34296    0.00037   -1.02105
 28 O     2.34260    0.00041   -1.02102
 29 O    -0.00146    0.00091    0.63915
 30 O    -0.00018    0.00551   -1.94216
 31 Ti    0.00259    0.01485    2.36313
 32 Ti   -0.00069   -0.04823   -0.24742
 33 O    -0.67764   -0.00690   -0.06995
 34 O     0.67093   -0.00874   -0.07808
 35 O    -0.01725    0.01401   -1.24086
 36 O    -0.00204    0.02510    0.02166
 37 Ti    0.00348   -0.04449   -0.02831
 38 Ti   -0.00124   -0.02803   -0.00863
 39 O    -0.04040    0.02663    0.00931
 40 O     0.04699    0.01292    0.01515
 41 O    -0.00088    0.04546    0.03315
 42 O    -0.00488    0.00532   -0.01633
 43 Ti   -0.00961   -0.08653   -0.04049
 44 Ti    0.07927    0.39891   -0.15579
 45 O    -0.12828   -0.02627    0.18404
 46 O     0.11915   -0.00299    0.19583
 47 O     0.03614   -0.01539    0.05298
 48 O     0.00002    0.00045    1.97095
 49 Ti   -0.00006   -0.00211   -2.99036
 50 Ti    0.00011    0.00161    3.24699
 51 O    -2.34322   -0.00000   -1.02106
 52 O     2.34287    0.00003   -1.02098
 53 O    -0.00161    0.01287    0.66044
 54 O    -0.00030   -0.00031   -1.94016
 55 Ti    0.00382   -0.02391    2.35037
 56 Ti   -0.00078   -0.04982   -0.33519
 57 O    -0.68295    0.01715   -0.05036
 58 O     0.67437    0.01542   -0.06262
 59 O    -0.01278    0.03995   -1.25455
 60 O     0.00709   -0.00533    0.00839
 61 Ti   -0.01030   -0.01267    0.01133
 62 Ti   -0.00029    0.02610   -0.02141
 63 O     0.01007   -0.00419   -0.00105
 64 O    -0.01885    0.00390    0.00511
 65 O     0.02031   -0.00833    0.08044
 66 O    -0.00328    0.00092    0.04290
 67 Ti    0.03531    0.03735   -0.01026
 68 Ti   -0.02849   -0.02053   -0.03585
 69 O    -0.01262   -0.03405   -0.17884
 70 O     0.02083   -0.01874   -0.10886
 71 O     0.00940   -0.00650   -0.03872
 72 O    -0.06229    0.15575    0.17961
 73 N     0.02692   -0.23614   -0.09064
 74 O    -0.05494   -0.16505    0.01100
 75 N    -0.00766   -0.36798    0.13977

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.851958    2.650537   26.729260    ( 0.0000,  0.0000,  0.0000)
  73 N      2.942436    2.459435   25.559460    ( 0.0000,  0.0000,  0.0000)
  74 O      3.306276    4.744666   23.617101    ( 0.0000,  0.0000,  0.0000)
  75 N      3.035157    2.267398   24.441047    ( 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  18:45:57  -4.46   +inf  -621.394020    2      1      
iter:   2  18:49:12  -5.10  -4.23  -621.396740    2      1      
iter:   3  18:52:28  -5.45  -4.02  -621.394946    2      1      
iter:   4  18:55:44  -5.56  -4.67  -621.394950    2      1      
iter:   5  18:59:00  -5.70  -4.64  -621.394675    2      1      
iter:   6  19:02:16  -5.36  -4.91  -621.394602    2      1      
iter:   7  19:05:33  -5.80  -4.88  -621.394725    2      1      
iter:   8  19:08:49  -5.52  -5.13  -621.394684    2      1      
iter:   9  19:12:05  -6.18  -5.12  -621.394749    2      1      
iter:  10  19:15:21  -6.82  -5.37  -621.394730    2      1      
iter:  11  19:18:31  -6.82  -5.37  -621.394778    2      1      
iter:  12  19:21:23  -7.47  -5.41  -621.394782    1      1      

Converged after 12 iterations.

Dipole moment: (-36.855402, -36.961869, -0.595470) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.322873
Potential:     -833.066121
External:        +0.000000
XC:            -495.554381
Entropy (-ST):   -0.516525
Local:          +32.161111
--------------------------
Free energy:   -621.653044
Extrapolated:  -621.394782

Fermi level: -7.30271

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.47893    0.18966
  0   298     -7.38550    0.15464
  0   299     -7.18257    0.05138
  0   300     -6.15359    0.00000

  1   297     -7.48408    0.38214
  1   298     -7.44025    0.35478
  1   299     -7.24174    0.15650
  1   300     -5.92575    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00063    1.97077
  1 Ti   -0.00003   -0.00048   -3.00361
  2 Ti    0.00010   -0.00088    3.24878
  3 O    -2.34353   -0.00049   -1.02136
  4 O     2.34319   -0.00050   -1.02131
  5 O    -0.00094   -0.00951    0.66411
  6 O    -0.00033   -0.00106   -1.94431
  7 Ti    0.00225    0.01509    2.32994
  8 Ti    0.00050    0.10076   -0.23944
  9 O    -0.64086    0.00271   -0.08869
 10 O     0.63230    0.00628   -0.09906
 11 O    -0.01554    0.00807   -1.24352
 12 O    -0.00584   -0.02158    0.00445
 13 Ti   -0.00377    0.03449   -0.01032
 14 Ti   -0.00769   -0.01706    0.01247
 15 O     0.00376   -0.00044   -0.00357
 16 O    -0.00979   -0.02265    0.01515
 17 O     0.00093    0.00575    0.14144
 18 O     0.01276    0.00956   -0.00707
 19 Ti   -0.00968    0.05008    0.05454
 20 Ti   -0.00291    0.03357   -0.62169
 21 O    -0.11705    0.11461    0.18202
 22 O     0.10376    0.10492    0.19014
 23 O    -0.00928    0.01100   -0.05785
 24 O     0.00002    0.00057    1.96830
 25 Ti    0.00002    0.00217   -2.98758
 26 Ti    0.00013   -0.00004    3.24689
 27 O    -2.34302    0.00037   -1.02093
 28 O     2.34265    0.00041   -1.02090
 29 O    -0.00146    0.00091    0.63944
 30 O    -0.00018    0.00552   -1.94208
 31 Ti    0.00260    0.01489    2.36331
 32 Ti   -0.00069   -0.04819   -0.24735
 33 O    -0.67763   -0.00689   -0.06985
 34 O     0.67091   -0.00873   -0.07798
 35 O    -0.01724    0.01402   -1.24070
 36 O    -0.00204    0.02511    0.02184
 37 Ti    0.00347   -0.04441   -0.02825
 38 Ti   -0.00122   -0.02801   -0.00874
 39 O    -0.04041    0.02666    0.00939
 40 O     0.04700    0.01294    0.01524
 41 O    -0.00086    0.04548    0.03330
 42 O    -0.00492    0.00535   -0.01615
 43 Ti   -0.00980   -0.08689   -0.04116
 44 Ti    0.07888    0.39930   -0.15693
 45 O    -0.12827   -0.02586    0.18373
 46 O     0.11890   -0.00250    0.19552
 47 O     0.03645   -0.01527    0.05333
 48 O     0.00002    0.00045    1.97111
 49 Ti   -0.00006   -0.00210   -2.99021
 50 Ti    0.00011    0.00161    3.24701
 51 O    -2.34328   -0.00000   -1.02094
 52 O     2.34293    0.00003   -1.02086
 53 O    -0.00161    0.01286    0.66072
 54 O    -0.00030   -0.00031   -1.94009
 55 Ti    0.00383   -0.02389    2.35060
 56 Ti   -0.00078   -0.04986   -0.33513
 57 O    -0.68293    0.01715   -0.05023
 58 O     0.67435    0.01542   -0.06249
 59 O    -0.01277    0.03994   -1.25440
 60 O     0.00709   -0.00539    0.00854
 61 Ti   -0.01035   -0.01275    0.01129
 62 Ti   -0.00028    0.02604   -0.02161
 63 O     0.01007   -0.00420   -0.00099
 64 O    -0.01883    0.00389    0.00518
 65 O     0.02034   -0.00837    0.08065
 66 O    -0.00334    0.00084    0.04312
 67 Ti    0.03576    0.03773   -0.01041
 68 Ti   -0.02893   -0.02022   -0.03608
 69 O    -0.01255   -0.03450   -0.17902
 70 O     0.02093   -0.01900   -0.10848
 71 O     0.00936   -0.00658   -0.03827
 72 O    -0.06152    0.15899    0.17680
 73 N     0.03399   -0.24285   -0.09260
 74 O    -0.05283   -0.15995    0.01256
 75 N    -0.01078   -0.36709    0.15941

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.838504    2.646347   26.721324    ( 0.0000,  0.0000,  0.0000)
  73 N      2.933598    2.464645   25.550719    ( 0.0000,  0.0000,  0.0000)
  74 O      3.312642    4.748026   23.616493    ( 0.0000,  0.0000,  0.0000)
  75 N      3.028716    2.283640   24.429011    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:41:10  -2.58   +inf  -621.380952    3      1      
iter:   2  19:44:35  -3.23  -3.37  -621.405501    3      1      
iter:   3  19:47:59  -3.58  -3.20  -621.387964    3      1      
iter:   4  19:51:23  -3.61  -3.71  -621.390652    2      1      
iter:   5  19:54:48  -3.71  -3.60  -621.382705    3      1      
iter:   6  19:58:12  -3.52  -3.98  -621.385158    3      1      
iter:   7  20:01:37  -3.80  -3.92  -621.382752    3      1      
iter:   8  20:05:01  -4.41  -4.14  -621.383547    3      1      
iter:   9  20:08:18  -3.98  -4.31  -621.382995    3      1      
iter:  10  20:11:33  -4.86  -4.23  -621.383415    3      1      
iter:  11  20:14:49  -4.87  -4.48  -621.383502    3      1      
iter:  12  20:18:05  -5.11  -4.52  -621.383868    3      1      
iter:  13  20:21:14  -5.28  -4.58  -621.383554    2      1      
iter:  14  20:24:06  -5.76  -4.77  -621.383544    3      1      
iter:  15  20:26:59  -5.56  -4.86  -621.383447    2      1      
iter:  16  20:29:51  -5.65  -4.99  -621.383461    3      1      
iter:  17  20:32:43  -5.80  -4.91  -621.383441    3      1      
iter:  18  20:35:56  -5.28  -5.12  -621.383427    3      1      
iter:  19  20:39:18  -6.49  -5.05  -621.383432    2      1      
iter:  20  20:42:41  -6.49  -5.24  -621.383473    2      1      
iter:  21  20:46:03  -7.40  -5.43  -621.383432    2      1      

Converged after 21 iterations.

Dipole moment: (-36.857682, -36.964159, -0.586217) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.181846
Potential:     -832.948244
External:        +0.000000
XC:            -495.523070
Entropy (-ST):   -0.516424
Local:          +32.164247
--------------------------
Free energy:   -621.641644
Extrapolated:  -621.383432

Fermi level: -7.29425

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.47036    0.18963
  0   298     -7.37811    0.15515
  0   299     -7.17454    0.05156
  0   300     -6.14502    0.00000

  1   297     -7.47572    0.38219
  1   298     -7.43199    0.35492
  1   299     -7.23380    0.15703
  1   300     -5.91717    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00064    1.97048
  1 Ti   -0.00003   -0.00048   -3.00350
  2 Ti    0.00010   -0.00088    3.24911
  3 O    -2.34346   -0.00049   -1.02150
  4 O     2.34313   -0.00050   -1.02146
  5 O    -0.00094   -0.00951    0.66387
  6 O    -0.00033   -0.00106   -1.94438
  7 Ti    0.00225    0.01502    2.32967
  8 Ti    0.00050    0.10076   -0.23985
  9 O    -0.64090    0.00270   -0.08881
 10 O     0.63234    0.00627   -0.09918
 11 O    -0.01554    0.00809   -1.24347
 12 O    -0.00585   -0.02163    0.00478
 13 Ti   -0.00364    0.03507   -0.01054
 14 Ti   -0.00778   -0.01703    0.01261
 15 O     0.00372   -0.00053   -0.00343
 16 O    -0.00975   -0.02265    0.01519
 17 O     0.00095    0.00544    0.14161
 18 O     0.01275    0.00954   -0.00582
 19 Ti   -0.00983    0.05004    0.05276
 20 Ti   -0.00242    0.03412   -0.62497
 21 O    -0.11752    0.11471    0.18279
 22 O     0.10407    0.10483    0.19095
 23 O    -0.00889    0.01106   -0.05717
 24 O     0.00002    0.00057    1.96800
 25 Ti    0.00002    0.00219   -2.98748
 26 Ti    0.00013   -0.00003    3.24724
 27 O    -2.34295    0.00037   -1.02108
 28 O     2.34259    0.00041   -1.02105
 29 O    -0.00146    0.00092    0.63924
 30 O    -0.00018    0.00552   -1.94215
 31 Ti    0.00260    0.01498    2.36306
 32 Ti   -0.00069   -0.04819   -0.24788
 33 O    -0.67766   -0.00687   -0.06996
 34 O     0.67095   -0.00871   -0.07809
 35 O    -0.01725    0.01401   -1.24063
 36 O    -0.00205    0.02515    0.02224
 37 Ti    0.00347   -0.04502   -0.02866
 38 Ti   -0.00117   -0.02845   -0.00954
 39 O    -0.04044    0.02672    0.00937
 40 O     0.04701    0.01293    0.01520
 41 O    -0.00057    0.04566    0.03389
 42 O    -0.00542    0.00556   -0.01492
 43 Ti   -0.01047   -0.08894   -0.04413
 44 Ti    0.08544    0.40258   -0.16965
 45 O    -0.12883   -0.02437    0.18234
 46 O     0.11813   -0.00021    0.19626
 47 O     0.03905   -0.01548    0.05555
 48 O     0.00002    0.00046    1.97083
 49 Ti   -0.00006   -0.00211   -2.99009
 50 Ti    0.00011    0.00159    3.24736
 51 O    -2.34322   -0.00000   -1.02108
 52 O     2.34287    0.00003   -1.02100
 53 O    -0.00161    0.01285    0.66050
 54 O    -0.00030   -0.00032   -1.94016
 55 Ti    0.00383   -0.02391    2.35030
 56 Ti   -0.00077   -0.04986   -0.33562
 57 O    -0.68295    0.01714   -0.05038
 58 O     0.67437    0.01541   -0.06263
 59 O    -0.01276    0.03993   -1.25435
 60 O     0.00708   -0.00536    0.00880
 61 Ti   -0.01059   -0.01286    0.01038
 62 Ti   -0.00026    0.02648   -0.02258
 63 O     0.01007   -0.00421   -0.00103
 64 O    -0.01877    0.00394    0.00522
 65 O     0.02057   -0.00829    0.08192
 66 O    -0.00380    0.00069    0.04469
 67 Ti    0.03889    0.03943   -0.01213
 68 Ti   -0.03232   -0.01806   -0.03829
 69 O    -0.01154   -0.03642   -0.18292
 70 O     0.02205   -0.01994   -0.10747
 71 O     0.00878   -0.00657   -0.03807
 72 O    -0.04504    0.11247    0.18592
 73 N     0.05802   -0.27540   -0.28826
 74 O    -0.06798   -0.13747    0.01573
 75 N    -0.02054   -0.34644    0.34805

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.847584    2.649577   26.726912    ( 0.0000,  0.0000,  0.0000)
  73 N      2.940184    2.460186   25.556679    ( 0.0000,  0.0000,  0.0000)
  74 O      3.308086    4.745908   23.616779    ( 0.0000,  0.0000,  0.0000)
  75 N      3.032220    2.272743   24.437395    ( 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  21:06:29  -2.88   +inf  -621.403931    3      1      
iter:   2  21:09:52  -3.47  -3.30  -621.391812    3      1      
iter:   3  21:13:09  -3.82  -3.09  -621.393574    2      1      
iter:   4  21:16:24  -4.11  -3.87  -621.392663    3      1      
iter:   5  21:19:40  -3.73  -3.89  -621.393963    3      1      
iter:   6  21:22:56  -3.70  -3.77  -621.391642    3      1      
iter:   7  21:26:12  -3.77  -4.12  -621.392232    2      1      
iter:   8  21:29:28  -3.96  -4.17  -621.391869    3      1      
iter:   9  21:32:45  -4.45  -4.30  -621.391484    3      1      
iter:  10  21:36:01  -4.61  -4.48  -621.391943    3      1      
iter:  11  21:39:17  -5.18  -4.46  -621.391448    3      1      
iter:  12  21:42:33  -5.52  -4.57  -621.391627    2      1      
iter:  13  21:45:50  -5.61  -4.72  -621.391242    2      1      
iter:  14  21:49:06  -5.63  -4.66  -621.391589    1      1      
iter:  15  21:52:07  -6.06  -4.97  -621.391613    2      1      
iter:  16  21:54:59  -6.30  -5.04  -621.391589    2      1      
iter:  17  21:57:51  -6.19  -5.14  -621.391506    2      1      
iter:  18  22:00:43  -6.65  -5.10  -621.391603    2      1      
iter:  19  22:03:34  -7.02  -5.21  -621.391528    2      1      
iter:  20  22:06:26  -6.54  -5.21  -621.391574    2      1      
iter:  21  22:09:18  -7.27  -5.44  -621.391582    2      1      
iter:  22  22:12:10  -6.56  -5.43  -621.391595    2      1      
iter:  23  22:15:02  -6.44  -5.38  -621.391582    2      1      
iter:  24  22:17:54  -7.38  -5.63  -621.391567    2      1      
iter:  25  22:20:59  -7.88  -5.79  -621.391567    2      1      

Converged after 25 iterations.

Dipole moment: (-36.855927, -36.962494, -0.594307) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.322886
Potential:     -833.066986
External:        +0.000000
XC:            -495.551214
Entropy (-ST):   -0.516501
Local:          +32.161998
--------------------------
Free energy:   -621.649818
Extrapolated:  -621.391567

Fermi level: -7.30171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.47788    0.18965
  0   298     -7.38476    0.15477
  0   299     -7.18167    0.05142
  0   300     -6.15254    0.00000

  1   297     -7.48313    0.38217
  1   298     -7.43928    0.35480
  1   299     -7.24085    0.15662
  1   300     -5.92469    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00063    1.97049
  1 Ti   -0.00003   -0.00048   -3.00376
  2 Ti    0.00010   -0.00088    3.24871
  3 O    -2.34351   -0.00049   -1.02144
  4 O     2.34318   -0.00050   -1.02140
  5 O    -0.00094   -0.00951    0.66398
  6 O    -0.00033   -0.00106   -1.94427
  7 Ti    0.00225    0.01512    2.32981
  8 Ti    0.00050    0.10075   -0.23955
  9 O    -0.64088    0.00271   -0.08871
 10 O     0.63232    0.00628   -0.09909
 11 O    -0.01554    0.00807   -1.24352
 12 O    -0.00584   -0.02160    0.00448
 13 Ti   -0.00372    0.03461   -0.01033
 14 Ti   -0.00771   -0.01711    0.01254
 15 O     0.00378   -0.00047   -0.00346
 16 O    -0.00981   -0.02266    0.01524
 17 O     0.00093    0.00570    0.14166
 18 O     0.01277    0.00954   -0.00685
 19 Ti   -0.00973    0.04995    0.05377
 20 Ti   -0.00281    0.03403   -0.62310
 21 O    -0.11708    0.11458    0.18196
 22 O     0.10373    0.10484    0.19006
 23 O    -0.00933    0.01088   -0.05754
 24 O     0.00002    0.00057    1.96801
 25 Ti    0.00002    0.00218   -2.98773
 26 Ti    0.00013   -0.00004    3.24682
 27 O    -2.34300    0.00037   -1.02101
 28 O     2.34264    0.00041   -1.02098
 29 O    -0.00146    0.00091    0.63931
 30 O    -0.00018    0.00552   -1.94204
 31 Ti    0.00260    0.01487    2.36317
 32 Ti   -0.00069   -0.04822   -0.24753
 33 O    -0.67764   -0.00689   -0.06988
 34 O     0.67093   -0.00873   -0.07801
 35 O    -0.01725    0.01401   -1.24073
 36 O    -0.00204    0.02512    0.02186
 37 Ti    0.00347   -0.04458   -0.02819
 38 Ti   -0.00122   -0.02810   -0.00881
 39 O    -0.04040    0.02668    0.00946
 40 O     0.04699    0.01295    0.01530
 41 O    -0.00077    0.04553    0.03357
 42 O    -0.00506    0.00540   -0.01578
 43 Ti   -0.00996   -0.08699   -0.04227
 44 Ti    0.08111    0.40123   -0.16462
 45 O    -0.12834   -0.02552    0.18303
 46 O     0.11860   -0.00178    0.19509
 47 O     0.03712   -0.01522    0.05372
 48 O     0.00002    0.00045    1.97084
 49 Ti   -0.00006   -0.00211   -2.99036
 50 Ti    0.00011    0.00161    3.24693
 51 O    -2.34327   -0.00000   -1.02102
 52 O     2.34291    0.00003   -1.02094
 53 O    -0.00161    0.01286    0.66059
 54 O    -0.00030   -0.00032   -1.94004
 55 Ti    0.00382   -0.02390    2.35041
 56 Ti   -0.00077   -0.04983   -0.33529
 57 O    -0.68295    0.01715   -0.05029
 58 O     0.67437    0.01542   -0.06255
 59 O    -0.01278    0.03995   -1.25443
 60 O     0.00709   -0.00536    0.00856
 61 Ti   -0.01039   -0.01275    0.01126
 62 Ti   -0.00029    0.02619   -0.02170
 63 O     0.01008   -0.00420   -0.00087
 64 O    -0.01883    0.00391    0.00532
 65 O     0.02041   -0.00836    0.08103
 66 O    -0.00349    0.00084    0.04353
 67 Ti    0.03655    0.03786   -0.01091
 68 Ti   -0.02984   -0.02015   -0.03677
 69 O    -0.01214   -0.03487   -0.18060
 70 O     0.02121   -0.01915   -0.10864
 71 O     0.00919   -0.00662   -0.03835
 72 O    -0.03930    0.14676    0.16416
 73 N     0.03607   -0.22451   -0.06625
 74 O    -0.05705   -0.15339    0.01470
 75 N     0.00690   -0.37798    0.17030

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.859323    2.653964   26.734336    ( 0.0000,  0.0000,  0.0000)
  73 N      2.948262    2.455401   25.564458    ( 0.0000,  0.0000,  0.0000)
  74 O      3.302691    4.743379   23.617271    ( 0.0000,  0.0000,  0.0000)
  75 N      3.037415    2.258939   24.448017    ( 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  22:42:16  -2.68   +inf  -621.408953    3      1      
iter:   2  22:45:32  -3.31  -3.40  -621.398752    3      1      
iter:   3  22:48:49  -3.65  -3.20  -621.402436    2      1      
iter:   4  22:52:05  -3.86  -3.83  -621.402824    2      1      
iter:   5  22:55:21  -4.04  -3.82  -621.402088    2      1      
iter:   6  22:58:37  -4.11  -3.85  -621.401826    3      1      
iter:   7  23:01:36  -4.14  -3.89  -621.401878    3      1      
iter:   8  23:04:29  -4.03  -3.96  -621.401014    3      1      
iter:   9  23:07:21  -4.33  -4.12  -621.399976    3      1      
iter:  10  23:10:13  -3.92  -4.18  -621.401154    3      1      
iter:  11  23:13:05  -4.49  -4.27  -621.400322    2      1      
iter:  12  23:15:58  -4.87  -4.41  -621.400758    2      1      
iter:  13  23:18:50  -5.14  -4.56  -621.400421    2      1      
iter:  14  23:21:42  -5.20  -4.62  -621.400497    2      1      
iter:  15  23:24:34  -5.56  -4.72  -621.400554    2      1      
iter:  16  23:27:27  -5.90  -4.74  -621.400660    3      1      
iter:  17  23:30:18  -5.82  -4.89  -621.400517    2      1      
iter:  18  23:33:22  -6.62  -5.03  -621.400547    2      1      
iter:  19  23:36:44  -6.70  -5.11  -621.400564    2      1      
iter:  20  23:40:06  -6.59  -5.08  -621.400687    2      1      
iter:  21  23:43:27  -6.90  -5.03  -621.400523    2      1      
iter:  22  23:46:49  -6.76  -5.14  -621.400506    2      1      
iter:  23  23:50:10  -6.85  -5.08  -621.400541    2      1      
iter:  24  23:53:27  -7.07  -5.19  -621.400520    2      1      
iter:  25  23:56:43  -7.02  -5.13  -621.400528    2      1      
iter:  26  23:59:59  -7.16  -5.23  -621.400590    2      1      
iter:  27  00:03:16  -7.55  -5.40  -621.400512    2      1      

Converged after 27 iterations.

Dipole moment: (-36.853763, -36.960495, -0.603411) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.388019
Potential:     -833.122940
External:        +0.000000
XC:            -495.565585
Entropy (-ST):   -0.516786
Local:          +32.158387
--------------------------
Free energy:   -621.658905
Extrapolated:  -621.400512

Fermi level: -7.31035

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.48627    0.18958
  0   298     -7.39259    0.15439
  0   299     -7.18998    0.05130
  0   300     -6.16094    0.00000

  1   297     -7.49159    0.38207
  1   298     -7.44778    0.35470
  1   299     -7.24911    0.15623
  1   300     -5.93310    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00064    1.97017
  1 Ti   -0.00003   -0.00048   -3.00397
  2 Ti    0.00010   -0.00088    3.24838
  3 O    -2.34330   -0.00049   -1.02156
  4 O     2.34297   -0.00050   -1.02152
  5 O    -0.00094   -0.00950    0.66375
  6 O    -0.00033   -0.00105   -1.94434
  7 Ti    0.00225    0.01515    2.32953
  8 Ti    0.00049    0.10076   -0.23967
  9 O    -0.64088    0.00272   -0.08881
 10 O     0.63231    0.00629   -0.09919
 11 O    -0.01554    0.00807   -1.24352
 12 O    -0.00584   -0.02160    0.00429
 13 Ti   -0.00383    0.03443   -0.01038
 14 Ti   -0.00766   -0.01706    0.01244
 15 O     0.00387   -0.00026   -0.00374
 16 O    -0.00990   -0.02251    0.01504
 17 O     0.00093    0.00581    0.14094
 18 O     0.01278    0.00950   -0.00754
 19 Ti   -0.00959    0.05035    0.05546
 20 Ti   -0.00326    0.03296   -0.61995
 21 O    -0.11664    0.11479    0.18153
 22 O     0.10344    0.10521    0.18963
 23 O    -0.00935    0.01102   -0.05885
 24 O     0.00002    0.00058    1.96768
 25 Ti    0.00002    0.00217   -2.98794
 26 Ti    0.00013   -0.00004    3.24648
 27 O    -2.34279    0.00037   -1.02113
 28 O     2.34243    0.00042   -1.02110
 29 O    -0.00146    0.00091    0.63905
 30 O    -0.00018    0.00552   -1.94212
 31 Ti    0.00259    0.01485    2.36289
 32 Ti   -0.00069   -0.04823   -0.24760
 33 O    -0.67763   -0.00689   -0.06998
 34 O     0.67091   -0.00874   -0.07811
 35 O    -0.01724    0.01401   -1.24085
 36 O    -0.00204    0.02499    0.02157
 37 Ti    0.00349   -0.04441   -0.02839
 38 Ti   -0.00126   -0.02808   -0.00856
 39 O    -0.04034    0.02650    0.00923
 40 O     0.04694    0.01282    0.01508
 41 O    -0.00098    0.04528    0.03265
 42 O    -0.00468    0.00504   -0.01689
 43 Ti   -0.00930   -0.08613   -0.03932
 44 Ti    0.07661    0.39860   -0.15139
 45 O    -0.12762   -0.02756    0.18503
 46 O     0.11901   -0.00471    0.19574
 47 O     0.03493   -0.01560    0.05187
 48 O     0.00002    0.00046    1.97052
 49 Ti   -0.00006   -0.00210   -2.99058
 50 Ti    0.00011    0.00161    3.24660
 51 O    -2.34305   -0.00000   -1.02114
 52 O     2.34270    0.00003   -1.02106
 53 O    -0.00161    0.01286    0.66035
 54 O    -0.00030   -0.00033   -1.94012
 55 Ti    0.00382   -0.02391    2.35014
 56 Ti   -0.00078   -0.04983   -0.33542
 57 O    -0.68294    0.01715   -0.05040
 58 O     0.67436    0.01542   -0.06266
 59 O    -0.01278    0.03995   -1.25458
 60 O     0.00708   -0.00524    0.00833
 61 Ti   -0.01022   -0.01267    0.01137
 62 Ti   -0.00029    0.02609   -0.02130
 63 O     0.01003   -0.00419   -0.00115
 64 O    -0.01882    0.00387    0.00500
 65 O     0.02021   -0.00823    0.07974
 66 O    -0.00306    0.00112    0.04234
 67 Ti    0.03400    0.03691   -0.00932
 68 Ti   -0.02704   -0.02088   -0.03465
 69 O    -0.01245   -0.03262   -0.17831
 70 O     0.01979   -0.01777   -0.11027
 71 O     0.00966   -0.00617   -0.03906
 72 O    -0.05526    0.12362    0.10328
 73 N    -0.01728   -0.17291    0.08859
 74 O    -0.05242   -0.17614    0.01400
 75 N     0.02539   -0.39072    0.01060

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.856861    2.653096   26.732693    ( 0.0000,  0.0000,  0.0000)
  73 N      2.946643    2.456241   25.562926    ( 0.0000,  0.0000,  0.0000)
  74 O      3.303831    4.744065   23.617192    ( 0.0000,  0.0000,  0.0000)
  75 N      3.036184    2.261778   24.446179    ( 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  00:11:31  -4.05   +inf  -621.402907    3      1      
iter:   2  00:14:52  -4.47  -3.71  -621.395098    2      1      
iter:   3  00:18:05  -4.88  -3.47  -621.399566    3      1      
iter:   4  00:21:20  -5.28  -4.35  -621.399152    2      1      
iter:   5  00:24:36  -5.37  -4.49  -621.399204    2      1      
iter:   6  00:27:52  -4.88  -4.46  -621.398587    3      1      
iter:   7  00:30:51  -5.21  -4.70  -621.398796    2      1      
iter:   8  00:33:44  -5.45  -4.89  -621.398852    2      1      
iter:   9  00:36:36  -5.58  -4.98  -621.398768    2      1      
iter:  10  00:39:28  -5.91  -5.01  -621.398889    2      1      
iter:  11  00:42:30  -6.25  -5.09  -621.398809    2      1      
iter:  12  00:45:55  -6.67  -5.23  -621.398841    2      1      
iter:  13  00:49:19  -6.88  -5.40  -621.398813    2      1      
iter:  14  00:52:43  -7.10  -5.49  -621.398864    2      1      
iter:  15  00:56:02  -7.23  -5.54  -621.398835    2      1      
iter:  16  00:59:20  -7.07  -5.79  -621.398831    2      1      
iter:  17  01:02:39  -7.60  -5.79  -621.398831    2      1      

Converged after 17 iterations.

Dipole moment: (-36.854225, -36.960962, -0.601724) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.429591
Potential:     -833.155018
External:        +0.000000
XC:            -495.575083
Entropy (-ST):   -0.516642
Local:          +32.160000
--------------------------
Free energy:   -621.657152
Extrapolated:  -621.398831

Fermi level: -7.30861

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.48472    0.18963
  0   298     -7.39097    0.15444
  0   299     -7.18829    0.05131
  0   300     -6.15938    0.00000

  1   297     -7.48990    0.38209
  1   298     -7.44603    0.35469
  1   299     -7.24742    0.15628
  1   300     -5.93154    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00063    1.97060
  1 Ti   -0.00003   -0.00048   -3.00389
  2 Ti    0.00010   -0.00088    3.24841
  3 O    -2.34343   -0.00049   -1.02138
  4 O     2.34310   -0.00050   -1.02134
  5 O    -0.00094   -0.00951    0.66397
  6 O    -0.00033   -0.00106   -1.94424
  7 Ti    0.00225    0.01510    2.32985
  8 Ti    0.00050    0.10076   -0.23947
  9 O    -0.64088    0.00272   -0.08871
 10 O     0.63232    0.00629   -0.09909
 11 O    -0.01554    0.00807   -1.24351
 12 O    -0.00584   -0.02158    0.00439
 13 Ti   -0.00381    0.03445   -0.01019
 14 Ti   -0.00767   -0.01711    0.01261
 15 O     0.00383   -0.00037   -0.00356
 16 O    -0.00986   -0.02261    0.01520
 17 O     0.00092    0.00578    0.14121
 18 O     0.01277    0.00951   -0.00746
 19 Ti   -0.00959    0.05019    0.05503
 20 Ti   -0.00323    0.03296   -0.62092
 21 O    -0.11676    0.11460    0.18151
 22 O     0.10351    0.10505    0.18965
 23 O    -0.00924    0.01107   -0.05859
 24 O     0.00002    0.00057    1.96812
 25 Ti    0.00002    0.00217   -2.98786
 26 Ti    0.00013   -0.00004    3.24652
 27 O    -2.34292    0.00037   -1.02096
 28 O     2.34256    0.00041   -1.02093
 29 O    -0.00146    0.00091    0.63929
 30 O    -0.00018    0.00551   -1.94201
 31 Ti    0.00259    0.01490    2.36320
 32 Ti   -0.00069   -0.04820   -0.24739
 33 O    -0.67763   -0.00690   -0.06988
 34 O     0.67092   -0.00874   -0.07800
 35 O    -0.01725    0.01400   -1.24071
 36 O    -0.00204    0.02506    0.02170
 37 Ti    0.00349   -0.04443   -0.02825
 38 Ti   -0.00127   -0.02803   -0.00855
 39 O    -0.04037    0.02659    0.00937
 40 O     0.04696    0.01290    0.01523
 41 O    -0.00090    0.04541    0.03291
 42 O    -0.00482    0.00522   -0.01666
 43 Ti   -0.00936   -0.08642   -0.04003
 44 Ti    0.07686    0.39951   -0.15211
 45 O    -0.12785   -0.02683    0.18457
 46 O     0.11893   -0.00389    0.19570
 47 O     0.03552   -0.01538    0.05250
 48 O     0.00002    0.00045    1.97094
 49 Ti   -0.00006   -0.00210   -2.99049
 50 Ti    0.00011    0.00161    3.24664
 51 O    -2.34319   -0.00000   -1.02096
 52 O     2.34283    0.00003   -1.02088
 53 O    -0.00161    0.01286    0.66057
 54 O    -0.00030   -0.00031   -1.94001
 55 Ti    0.00382   -0.02391    2.35047
 56 Ti   -0.00078   -0.04985   -0.33519
 57 O    -0.68294    0.01715   -0.05028
 58 O     0.67436    0.01542   -0.06253
 59 O    -0.01278    0.03995   -1.25443
 60 O     0.00709   -0.00534    0.00846
 61 Ti   -0.01024   -0.01267    0.01145
 62 Ti   -0.00030    0.02610   -0.02127
 63 O     0.01007   -0.00418   -0.00102
 64 O    -0.01886    0.00389    0.00516
 65 O     0.02027   -0.00831    0.08013
 66 O    -0.00321    0.00095    0.04263
 67 Ti    0.03438    0.03730   -0.00953
 68 Ti   -0.02751   -0.02059   -0.03511
 69 O    -0.01232   -0.03322   -0.17850
 70 O     0.02007   -0.01817   -0.10975
 71 O     0.00952   -0.00653   -0.03869
 72 O    -0.05852    0.12750    0.12532
 73 N    -0.00695   -0.18043    0.08006
 74 O    -0.05158   -0.17068    0.01388
 75 N     0.02650   -0.40830    0.01450

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.839667    2.646842   26.721788    ( 0.0000,  0.0000,  0.0000)
  73 N      2.935251    2.462460   25.552036    ( 0.0000,  0.0000,  0.0000)
  74 O      3.311792    4.748878   23.616591    ( 0.0000,  0.0000,  0.0000)
  75 N      3.027878    2.281384   24.432610    ( 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  01:14:17  -2.40   +inf  -621.388846    4      1      
iter:   2  01:17:32  -3.05  -3.50  -621.386559    3      1      
iter:   3  01:20:49  -3.42  -3.44  -621.392423    3      1      
iter:   4  01:24:05  -3.70  -3.62  -621.390183    3      1      
iter:   5  01:27:21  -3.89  -3.74  -621.390237    3      1      
iter:   6  01:30:37  -3.96  -3.74  -621.384877    3      1      
iter:   7  01:33:53  -4.27  -3.75  -621.386979    3      1      
iter:   8  01:37:07  -4.17  -3.84  -621.386619    3      1      
iter:   9  01:39:59  -3.01  -3.81  -621.400380    4      1      
iter:  10  01:42:51  -3.19  -3.54  -621.388675    4      1      
iter:  11  01:45:44  -2.50  -3.61  -621.383678    4      1      
iter:  12  01:48:36  -2.82  -4.08  -621.385202    3      1      
iter:  13  01:51:43  -3.88  -4.13  -621.384918    4      1      
iter:  14  01:55:05  -4.17  -4.28  -621.385578    3      1      
iter:  15  01:58:28  -3.47  -4.39  -621.385618    3      1      
iter:  16  02:01:50  -3.84  -4.40  -621.386048    2      1      
iter:  17  02:05:13  -4.48  -4.36  -621.385216    3      1      
iter:  18  02:08:35  -4.41  -4.51  -621.385362    3      1      
iter:  19  02:11:57  -4.76  -4.63  -621.385488    3      1      
iter:  20  02:15:19  -5.22  -4.72  -621.385626    2      1      
iter:  21  02:18:41  -4.79  -4.71  -621.385463    3      1      
iter:  22  02:22:04  -5.75  -4.84  -621.385489    3      1      
iter:  23  02:25:21  -5.23  -4.95  -621.385440    3      1      
iter:  24  02:28:37  -5.40  -5.03  -621.385551    3      1      
iter:  25  02:31:52  -6.44  -4.95  -621.385507    3      1      
iter:  26  02:35:08  -5.05  -5.10  -621.385527    3      1      
iter:  27  02:38:23  -5.84  -4.96  -621.385419    3      1      
iter:  28  02:41:34  -5.20  -4.99  -621.385471    3      1      
iter:  29  02:44:28  -6.15  -5.27  -621.385474    2      1      
iter:  30  02:47:16  -5.96  -5.39  -621.385478    3      1      
iter:  31  02:50:05  -6.51  -5.53  -621.385469    2      1      
iter:  32  02:52:53  -7.39  -5.62  -621.385495    2      1      
iter:  33  02:55:41  -6.87  -5.70  -621.385469    2      1      
iter:  34  02:58:49  -6.75  -5.75  -621.385494    2      1      
iter:  35  03:02:06  -6.36  -5.64  -621.385481    2      1      
iter:  36  03:05:23  -7.42  -5.84  -621.385479    2      1      

Converged after 36 iterations.

Dipole moment: (-36.857068, -36.963893, -0.590698) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.542507
Potential:     -833.232639
External:        +0.000000
XC:            -495.601180
Entropy (-ST):   -0.516403
Local:          +32.164034
--------------------------
Free energy:   -621.643681
Extrapolated:  -621.385479

Fermi level: -7.29835

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.47454    0.18965
  0   298     -7.38196    0.15503
  0   299     -7.17856    0.05152
  0   300     -6.14922    0.00000

  1   297     -7.47985    0.38221
  1   298     -7.43599    0.35485
  1   299     -7.23777    0.15689
  1   300     -5.92138    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00063    1.97053
  1 Ti   -0.00003   -0.00047   -3.00378
  2 Ti    0.00010   -0.00088    3.24883
  3 O    -2.34353   -0.00049   -1.02144
  4 O     2.34320   -0.00050   -1.02140
  5 O    -0.00094   -0.00951    0.66400
  6 O    -0.00033   -0.00106   -1.94429
  7 Ti    0.00225    0.01512    2.32991
  8 Ti    0.00050    0.10074   -0.23965
  9 O    -0.64091    0.00272   -0.08870
 10 O     0.63235    0.00629   -0.09908
 11 O    -0.01554    0.00808   -1.24350
 12 O    -0.00585   -0.02163    0.00469
 13 Ti   -0.00365    0.03481   -0.01063
 14 Ti   -0.00776   -0.01708    0.01239
 15 O     0.00375   -0.00060   -0.00341
 16 O    -0.00978   -0.02274    0.01523
 17 O     0.00094    0.00563    0.14196
 18 O     0.01275    0.00963   -0.00622
 19 Ti   -0.00981    0.05002    0.05326
 20 Ti   -0.00258    0.03398   -0.62449
 21 O    -0.11763    0.11460    0.18247
 22 O     0.10422    0.10468    0.19053
 23 O    -0.00926    0.01101   -0.05716
 24 O     0.00002    0.00057    1.96805
 25 Ti    0.00002    0.00217   -2.98775
 26 Ti    0.00013   -0.00004    3.24693
 27 O    -2.34303    0.00037   -1.02101
 28 O     2.34266    0.00041   -1.02098
 29 O    -0.00146    0.00091    0.63935
 30 O    -0.00018    0.00551   -1.94206
 31 Ti    0.00260    0.01485    2.36326
 32 Ti   -0.00069   -0.04822   -0.24766
 33 O    -0.67767   -0.00689   -0.06987
 34 O     0.67096   -0.00873   -0.07799
 35 O    -0.01725    0.01401   -1.24068
 36 O    -0.00204    0.02517    0.02222
 37 Ti    0.00346   -0.04476   -0.02847
 38 Ti   -0.00119   -0.02817   -0.00936
 39 O    -0.04039    0.02678    0.00947
 40 O     0.04697    0.01300    0.01530
 41 O    -0.00062    0.04572    0.03441
 42 O    -0.00533    0.00568   -0.01495
 43 Ti   -0.01030   -0.08846   -0.04374
 44 Ti    0.08542    0.40607   -0.16198
 45 O    -0.12947   -0.02375    0.18324
 46 O     0.11895    0.00039    0.19643
 47 O     0.03861   -0.01528    0.05475
 48 O     0.00002    0.00045    1.97087
 49 Ti   -0.00006   -0.00211   -2.99039
 50 Ti    0.00011    0.00161    3.24705
 51 O    -2.34329   -0.00000   -1.02102
 52 O     2.34294    0.00003   -1.02094
 53 O    -0.00161    0.01286    0.66061
 54 O    -0.00030   -0.00031   -1.94006
 55 Ti    0.00382   -0.02389    2.35052
 56 Ti   -0.00077   -0.04982   -0.33538
 57 O    -0.68298    0.01715   -0.05027
 58 O     0.67440    0.01541   -0.06252
 59 O    -0.01278    0.03994   -1.25437
 60 O     0.00709   -0.00539    0.00881
 61 Ti   -0.01052   -0.01284    0.01067
 62 Ti   -0.00029    0.02625   -0.02248
 63 O     0.01009   -0.00419   -0.00084
 64 O    -0.01881    0.00396    0.00536
 65 O     0.02054   -0.00847    0.08201
 66 O    -0.00374    0.00051    0.04452
 67 Ti    0.03839    0.03899   -0.01175
 68 Ti   -0.03182   -0.01838   -0.03789
 69 O    -0.01177   -0.03684   -0.18331
 70 O     0.02215   -0.02072   -0.10837
 71 O     0.00886   -0.00683   -0.03840
 72 O    -0.03687    0.11598    0.23873
 73 N     0.02917   -0.21939   -0.06015
 74 O    -0.06490   -0.14647    0.00855
 75 N     0.02058   -0.38828    0.07983

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.850606    2.650743   26.729051    ( 0.0000,  0.0000,  0.0000)
  73 N      2.942548    2.458333   25.558850    ( 0.0000,  0.0000,  0.0000)
  74 O      3.306639    4.745886   23.616933    ( 0.0000,  0.0000,  0.0000)
  75 N      3.033048    2.268830   24.441176    ( 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  03:13:42  -2.77   +inf  -621.397094    4      1      
iter:   2  03:17:04  -3.42  -3.77  -621.394212    3      1      
iter:   3  03:20:27  -3.73  -3.79  -621.395761    2      1      
iter:   4  03:23:50  -3.93  -3.91  -621.396219    2      1      
iter:   5  03:27:13  -4.24  -3.89  -621.395166    3      1      
iter:   6  03:30:35  -3.78  -4.05  -621.394756    3      1      
iter:   7  03:33:51  -4.46  -4.12  -621.394539    3      1      
iter:   8  03:37:07  -4.23  -4.24  -621.394192    3      1      
iter:   9  03:40:23  -3.93  -4.39  -621.394740    3      1      
iter:  10  03:43:39  -4.58  -4.40  -621.394193    3      1      
iter:  11  03:46:55  -5.05  -4.59  -621.394511    3      1      
iter:  12  03:50:11  -5.33  -4.58  -621.394316    2      1      
iter:  13  03:53:11  -5.88  -4.71  -621.394153    2      1      
iter:  14  03:56:03  -5.52  -4.71  -621.394417    3      1      
iter:  15  03:58:56  -6.65  -4.76  -621.394330    2      1      
iter:  16  04:01:48  -5.80  -4.89  -621.394389    3      1      
iter:  17  04:04:40  -6.12  -4.89  -621.394231    2      1      
iter:  18  04:07:59  -6.21  -5.10  -621.394292    2      1      
iter:  19  04:11:21  -6.84  -5.24  -621.394285    2      1      
iter:  20  04:14:43  -6.05  -5.28  -621.394320    2      1      
iter:  21  04:18:05  -6.38  -5.25  -621.394325    2      1      
iter:  22  04:21:26  -6.96  -5.57  -621.394323    2      1      
iter:  23  04:24:43  -7.48  -5.63  -621.394293    2      1      

Converged after 23 iterations.

Dipole moment: (-36.855074, -36.961948, -0.598789) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.442980
Potential:     -833.162546
External:        +0.000000
XC:            -495.577523
Entropy (-ST):   -0.516605
Local:          +32.161098
--------------------------
Free energy:   -621.652596
Extrapolated:  -621.394293

Fermi level: -7.30591

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.48198    0.18962
  0   298     -7.38869    0.15464
  0   299     -7.18577    0.05139
  0   300     -6.15666    0.00000

  1   297     -7.48729    0.38214
  1   298     -7.44342    0.35476
  1   299     -7.24493    0.15649
  1   300     -5.92881    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00064    1.97050
  1 Ti   -0.00003   -0.00048   -3.00373
  2 Ti    0.00010   -0.00088    3.24871
  3 O    -2.34342   -0.00049   -1.02138
  4 O     2.34308   -0.00050   -1.02134
  5 O    -0.00094   -0.00950    0.66395
  6 O    -0.00033   -0.00106   -1.94429
  7 Ti    0.00225    0.01511    2.32968
  8 Ti    0.00050    0.10077   -0.23967
  9 O    -0.64088    0.00271   -0.08876
 10 O     0.63231    0.00628   -0.09914
 11 O    -0.01554    0.00808   -1.24354
 12 O    -0.00584   -0.02158    0.00443
 13 Ti   -0.00376    0.03461   -0.01041
 14 Ti   -0.00770   -0.01699    0.01258
 15 O     0.00380   -0.00044   -0.00353
 16 O    -0.00984   -0.02265    0.01519
 17 O     0.00093    0.00578    0.14162
 18 O     0.01275    0.00959   -0.00690
 19 Ti   -0.00970    0.05039    0.05426
 20 Ti   -0.00295    0.03365   -0.62250
 21 O    -0.11706    0.11470    0.18180
 22 O     0.10377    0.10495    0.18984
 23 O    -0.00943    0.01100   -0.05840
 24 O     0.00002    0.00057    1.96802
 25 Ti    0.00002    0.00217   -2.98770
 26 Ti    0.00013   -0.00004    3.24682
 27 O    -2.34291    0.00037   -1.02095
 28 O     2.34255    0.00041   -1.02092
 29 O    -0.00146    0.00091    0.63928
 30 O    -0.00018    0.00551   -1.94206
 31 Ti    0.00260    0.01490    2.36306
 32 Ti   -0.00069   -0.04821   -0.24760
 33 O    -0.67763   -0.00688   -0.06991
 34 O     0.67092   -0.00873   -0.07803
 35 O    -0.01725    0.01400   -1.24075
 36 O    -0.00204    0.02510    0.02181
 37 Ti    0.00347   -0.04452   -0.02825
 38 Ti   -0.00121   -0.02817   -0.00886
 39 O    -0.04037    0.02668    0.00943
 40 O     0.04696    0.01296    0.01526
 41 O    -0.00087    0.04545    0.03350
 42 O    -0.00491    0.00528   -0.01598
 43 Ti   -0.00981   -0.08724   -0.04164
 44 Ti    0.07989    0.40186   -0.15679
 45 O    -0.12845   -0.02583    0.18404
 46 O     0.11902   -0.00238    0.19560
 47 O     0.03639   -0.01535    0.05271
 48 O     0.00002    0.00046    1.97085
 49 Ti   -0.00006   -0.00210   -2.99033
 50 Ti    0.00011    0.00161    3.24693
 51 O    -2.34317   -0.00000   -1.02096
 52 O     2.34282    0.00003   -1.02088
 53 O    -0.00161    0.01286    0.66057
 54 O    -0.00030   -0.00031   -1.94006
 55 Ti    0.00382   -0.02392    2.35032
 56 Ti   -0.00078   -0.04985   -0.33540
 57 O    -0.68294    0.01715   -0.05032
 58 O     0.67436    0.01542   -0.06257
 59 O    -0.01278    0.03993   -1.25448
 60 O     0.00709   -0.00537    0.00851
 61 Ti   -0.01037   -0.01280    0.01111
 62 Ti   -0.00028    0.02613   -0.02178
 63 O     0.01009   -0.00422   -0.00098
 64 O    -0.01885    0.00388    0.00517
 65 O     0.02034   -0.00835    0.08084
 66 O    -0.00334    0.00084    0.04332
 67 Ti    0.03592    0.03774   -0.01044
 68 Ti   -0.02916   -0.01994   -0.03616
 69 O    -0.01214   -0.03445   -0.18051
 70 O     0.02084   -0.01913   -0.10953
 71 O     0.00934   -0.00653   -0.03894
 72 O    -0.04548    0.14389    0.13718
 73 N    -0.00762   -0.17937    0.09099
 74 O    -0.05264   -0.16061    0.01009
 75 N     0.00347   -0.39502    0.02546

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.846409    2.649412   26.726849    ( 0.0000,  0.0000,  0.0000)
  73 N      2.939747    2.459679   25.556190    ( 0.0000,  0.0000,  0.0000)
  74 O      3.308485    4.747099   23.616651    ( 0.0000,  0.0000,  0.0000)
  75 N      3.030505    2.273892   24.437460    ( 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  04:42:59  -3.61   +inf  -621.390423    3      1      
iter:   2  04:46:16  -4.29  -4.01  -621.393736    2      1      
iter:   3  04:49:32  -4.66  -3.86  -621.391511    2      1      
iter:   4  04:52:48  -4.91  -4.29  -621.391536    2      1      
iter:   5  04:56:03  -5.09  -4.28  -621.391442    2      1      
iter:   6  04:59:04  -5.09  -4.34  -621.390602    3      1      
iter:   7  05:01:56  -5.20  -4.36  -621.390925    2      1      
iter:   8  05:04:48  -5.40  -4.52  -621.390957    2      1      
iter:   9  05:07:41  -5.59  -4.61  -621.391396    2      1      
iter:  10  05:10:33  -5.51  -4.44  -621.391234    2      1      
iter:  11  05:13:25  -5.30  -4.63  -621.390879    3      1      
iter:  12  05:16:17  -4.99  -4.73  -621.390987    3      1      
iter:  13  05:19:09  -5.48  -4.89  -621.391085    2      1      
iter:  14  05:22:01  -6.08  -4.97  -621.391003    3      1      
iter:  15  05:24:53  -6.51  -5.14  -621.391014    2      1      
iter:  16  05:27:45  -6.95  -5.16  -621.390997    2      1      
iter:  17  05:30:37  -6.85  -5.19  -621.390989    2      1      
iter:  18  05:33:39  -7.51  -5.25  -621.391020    2      1      

Converged after 18 iterations.

Dipole moment: (-36.855682, -36.962742, -0.596946) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.377909
Potential:     -833.109243
External:        +0.000000
XC:            -495.563944
Entropy (-ST):   -0.516483
Local:          +32.162499
--------------------------
Free energy:   -621.649262
Extrapolated:  -621.391020

Fermi level: -7.30412

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.48030    0.18965
  0   298     -7.38721    0.15479
  0   299     -7.18409    0.05143
  0   300     -6.15495    0.00000

  1   297     -7.48558    0.38219
  1   298     -7.44167    0.35478
  1   299     -7.24327    0.15662
  1   300     -5.92711    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00063    1.97070
  1 Ti   -0.00003   -0.00047   -3.00372
  2 Ti    0.00010   -0.00089    3.24859
  3 O    -2.34347   -0.00049   -1.02140
  4 O     2.34313   -0.00050   -1.02136
  5 O    -0.00094   -0.00951    0.66408
  6 O    -0.00033   -0.00106   -1.94431
  7 Ti    0.00225    0.01514    2.32990
  8 Ti    0.00050    0.10073   -0.23951
  9 O    -0.64088    0.00272   -0.08869
 10 O     0.63232    0.00629   -0.09906
 11 O    -0.01554    0.00807   -1.24340
 12 O    -0.00584   -0.02162    0.00461
 13 Ti   -0.00371    0.03453   -0.01065
 14 Ti   -0.00772   -0.01708    0.01218
 15 O     0.00378   -0.00050   -0.00353
 16 O    -0.00982   -0.02269    0.01517
 17 O     0.00095    0.00566    0.14139
 18 O     0.01276    0.00958   -0.00686
 19 Ti   -0.00980    0.04983    0.05435
 20 Ti   -0.00277    0.03370   -0.62275
 21 O    -0.11721    0.11465    0.18222
 22 O     0.10390    0.10481    0.19023
 23 O    -0.00950    0.01091   -0.05739
 24 O     0.00002    0.00057    1.96822
 25 Ti    0.00002    0.00217   -2.98770
 26 Ti    0.00013   -0.00004    3.24668
 27 O    -2.34296    0.00037   -1.02098
 28 O     2.34260    0.00041   -1.02095
 29 O    -0.00146    0.00091    0.63939
 30 O    -0.00018    0.00551   -1.94208
 31 Ti    0.00260    0.01481    2.36323
 32 Ti   -0.00069   -0.04821   -0.24747
 33 O    -0.67764   -0.00690   -0.06986
 34 O     0.67092   -0.00874   -0.07799
 35 O    -0.01726    0.01400   -1.24063
 36 O    -0.00203    0.02512    0.02204
 37 Ti    0.00347   -0.04446   -0.02852
 38 Ti   -0.00123   -0.02795   -0.00900
 39 O    -0.04040    0.02669    0.00940
 40 O     0.04699    0.01296    0.01525
 41 O    -0.00074    0.04559    0.03366
 42 O    -0.00512    0.00552   -0.01572
 43 Ti   -0.01008   -0.08719   -0.04200
 44 Ti    0.08002    0.40244   -0.16190
 45 O    -0.12836   -0.02549    0.18384
 46 O     0.11845   -0.00176    0.19561
 47 O     0.03719   -0.01538    0.05380
 48 O     0.00002    0.00045    1.97104
 49 Ti   -0.00006   -0.00211   -2.99034
 50 Ti    0.00011    0.00162    3.24680
 51 O    -2.34322   -0.00000   -1.02099
 52 O     2.34287    0.00003   -1.02091
 53 O    -0.00161    0.01287    0.66067
 54 O    -0.00030   -0.00031   -1.94009
 55 Ti    0.00382   -0.02386    2.35051
 56 Ti   -0.00077   -0.04981   -0.33521
 57 O    -0.68296    0.01715   -0.05026
 58 O     0.67438    0.01542   -0.06252
 59 O    -0.01278    0.03995   -1.25432
 60 O     0.00709   -0.00535    0.00871
 61 Ti   -0.01038   -0.01278    0.01099
 62 Ti   -0.00031    0.02601   -0.02205
 63 O     0.01005   -0.00418   -0.00087
 64 O    -0.01881    0.00394    0.00532
 65 O     0.02044   -0.00840    0.08099
 66 O    -0.00356    0.00065    0.04368
 67 Ti    0.03674    0.03814   -0.01080
 68 Ti   -0.03006   -0.01993   -0.03629
 69 O    -0.01155   -0.03488   -0.18158
 70 O     0.02079   -0.01918   -0.10936
 71 O     0.00912   -0.00654   -0.03849
 72 O    -0.03676    0.14105    0.12549
 73 N     0.01215   -0.19626    0.06699
 74 O    -0.05261   -0.15347    0.01329
 75 N     0.01209   -0.40478    0.08061

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.829796    2.644027   26.717852    ( 0.0000,  0.0000,  0.0000)
  73 N      2.928722    2.465008   25.545637    ( 0.0000,  0.0000,  0.0000)
  74 O      3.315824    4.751970   23.615543    ( 0.0000,  0.0000,  0.0000)
  75 N      3.020458    2.294061   24.422833    ( 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  05:45:20  -2.41   +inf  -621.375396    3      1      
iter:   2  05:48:44  -3.09  -3.33  -621.402452    3      1      
iter:   3  05:52:09  -3.45  -3.16  -621.383074    3      1      
iter:   4  05:55:33  -3.50  -3.64  -621.386486    2      1      
iter:   5  05:58:57  -3.69  -3.53  -621.378183    3      1      
iter:   6  06:02:19  -3.34  -3.95  -621.379182    3      1      
iter:   7  06:05:36  -3.76  -3.90  -621.376841    3      1      
iter:   8  06:08:53  -4.42  -4.05  -621.377944    2      1      
iter:   9  06:12:10  -3.93  -4.22  -621.377081    3      1      
iter:  10  06:15:27  -4.71  -4.13  -621.377728    3      1      
iter:  11  06:18:42  -4.69  -4.42  -621.377826    3      1      
iter:  12  06:21:35  -4.84  -4.43  -621.378125    3      1      
iter:  13  06:24:28  -5.21  -4.55  -621.377820    2      1      
iter:  14  06:27:20  -5.29  -4.69  -621.377808    3      1      
iter:  15  06:30:12  -5.73  -4.80  -621.377668    2      1      
iter:  16  06:33:04  -6.02  -4.94  -621.377654    3      1      
iter:  17  06:36:00  -6.29  -4.90  -621.377672    2      1      
iter:  18  06:39:22  -6.43  -5.02  -621.377761    2      1      
iter:  19  06:42:44  -6.47  -5.17  -621.377739    2      1      
iter:  20  06:46:06  -6.71  -5.34  -621.377741    2      1      
iter:  21  06:49:28  -6.67  -5.42  -621.377720    2      1      
iter:  22  06:52:50  -7.14  -5.58  -621.377729    2      1      
iter:  23  06:56:12  -7.82  -5.73  -621.377721    2      1      

Converged after 23 iterations.

Dipole moment: (-36.858290, -36.965341, -0.587563) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.196045
Potential:     -832.960261
External:        +0.000000
XC:            -495.520579
Entropy (-ST):   -0.516250
Local:          +32.165199
--------------------------
Free energy:   -621.635846
Extrapolated:  -621.377721

Fermi level: -7.29541

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.47159    0.18965
  0   298     -7.37955    0.15528
  0   299     -7.17584    0.05161
  0   300     -6.14632    0.00000

  1   297     -7.47688    0.38219
  1   298     -7.43307    0.35487
  1   299     -7.23509    0.15717
  1   300     -5.91848    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00063    1.97049
  1 Ti   -0.00003   -0.00047   -3.00371
  2 Ti    0.00010   -0.00088    3.24906
  3 O    -2.34357   -0.00049   -1.02144
  4 O     2.34323   -0.00050   -1.02139
  5 O    -0.00094   -0.00951    0.66409
  6 O    -0.00033   -0.00106   -1.94433
  7 Ti    0.00224    0.01510    2.32990
  8 Ti    0.00051    0.10074   -0.23974
  9 O    -0.64088    0.00272   -0.08871
 10 O     0.63232    0.00629   -0.09908
 11 O    -0.01554    0.00809   -1.24350
 12 O    -0.00585   -0.02165    0.00478
 13 Ti   -0.00357    0.03500   -0.01084
 14 Ti   -0.00780   -0.01703    0.01229
 15 O     0.00364   -0.00075   -0.00340
 16 O    -0.00968   -0.02284    0.01517
 17 O     0.00097    0.00540    0.14203
 18 O     0.01272    0.00960   -0.00571
 19 Ti   -0.00986    0.05010    0.05253
 20 Ti   -0.00244    0.03514   -0.62700
 21 O    -0.11791    0.11477    0.18333
 22 O     0.10444    0.10465    0.19135
 23 O    -0.00914    0.01086   -0.05630
 24 O     0.00002    0.00057    1.96801
 25 Ti    0.00002    0.00217   -2.98769
 26 Ti    0.00013   -0.00004    3.24716
 27 O    -2.34306    0.00037   -1.02101
 28 O     2.34270    0.00041   -1.02098
 29 O    -0.00146    0.00091    0.63944
 30 O    -0.00018    0.00550   -1.94210
 31 Ti    0.00260    0.01487    2.36327
 32 Ti   -0.00068   -0.04819   -0.24775
 33 O    -0.67765   -0.00688   -0.06987
 34 O     0.67094   -0.00873   -0.07800
 35 O    -0.01726    0.01402   -1.24063
 36 O    -0.00204    0.02524    0.02238
 37 Ti    0.00344   -0.04487   -0.02863
 38 Ti   -0.00113   -0.02825   -0.01002
 39 O    -0.04049    0.02690    0.00941
 40 O     0.04706    0.01307    0.01523
 41 O    -0.00046    0.04593    0.03446
 42 O    -0.00565    0.00594   -0.01435
 43 Ti   -0.01054   -0.08978   -0.04547
 44 Ti    0.08872    0.40834   -0.18328
 45 O    -0.12929   -0.02398    0.18288
 46 O     0.11765    0.00095    0.19626
 47 O     0.04022   -0.01537    0.05622
 48 O     0.00002    0.00045    1.97084
 49 Ti   -0.00006   -0.00211   -2.99033
 50 Ti    0.00011    0.00161    3.24728
 51 O    -2.34332   -0.00000   -1.02102
 52 O     2.34297    0.00003   -1.02094
 53 O    -0.00161    0.01286    0.66070
 54 O    -0.00030   -0.00030   -1.94010
 55 Ti    0.00382   -0.02387    2.35055
 56 Ti   -0.00077   -0.04984   -0.33544
 57 O    -0.68297    0.01714   -0.05025
 58 O     0.67438    0.01541   -0.06250
 59 O    -0.01277    0.03993   -1.25432
 60 O     0.00709   -0.00545    0.00893
 61 Ti   -0.01070   -0.01299    0.01012
 62 Ti   -0.00026    0.02631   -0.02335
 63 O     0.01004   -0.00418   -0.00090
 64 O    -0.01871    0.00400    0.00534
 65 O     0.02070   -0.00848    0.08261
 66 O    -0.00404    0.00030    0.04535
 67 Ti    0.04090    0.04006   -0.01261
 68 Ti   -0.03443   -0.01783   -0.03880
 69 O    -0.00995   -0.03704   -0.18680
 70 O     0.02177   -0.02010   -0.10883
 71 O     0.00848   -0.00680   -0.03816
 72 O    -0.00651    0.05142    0.06495
 73 N    -0.01238   -0.20764   -0.14273
 74 O    -0.07284   -0.14994    0.03270
 75 N     0.02838   -0.37297    0.23239

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.841517    2.647974   26.724337    ( 0.0000,  0.0000,  0.0000)
  73 N      2.936257    2.461146   25.553197    ( 0.0000,  0.0000,  0.0000)
  74 O      3.310566    4.748584   23.616263    ( 0.0000,  0.0000,  0.0000)
  75 N      3.026964    2.280007   24.432908    ( 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  07:19:20  -2.72   +inf  -621.396559    3      1      
iter:   2  07:22:36  -3.37  -3.34  -621.385517    3      1      
iter:   3  07:25:52  -3.74  -3.14  -621.388571    2      1      
iter:   4  07:29:08  -4.03  -3.86  -621.387927    3      1      
iter:   5  07:32:12  -3.82  -3.86  -621.388742    3      1      
iter:   6  07:35:04  -3.67  -3.77  -621.387289    3      1      
iter:   7  07:37:57  -3.81  -4.08  -621.387620    2      1      
iter:   8  07:40:49  -3.95  -4.16  -621.387279    3      1      
iter:   9  07:44:02  -4.45  -4.29  -621.386917    2      1      
iter:  10  07:47:24  -4.98  -4.46  -621.387144    3      1      
iter:  11  07:50:46  -4.95  -4.48  -621.386730    3      1      
iter:  12  07:54:08  -5.07  -4.49  -621.387053    3      1      
iter:  13  07:57:31  -5.15  -4.74  -621.386815    2      1      
iter:  14  08:00:53  -5.71  -4.79  -621.387030    3      1      
iter:  15  08:04:15  -5.51  -4.86  -621.387048    2      1      
iter:  16  08:07:38  -5.68  -4.87  -621.386974    3      1      
iter:  17  08:11:00  -6.39  -4.90  -621.386993    2      1      
iter:  18  08:14:23  -5.84  -4.95  -621.386952    2      1      
iter:  19  08:17:40  -6.75  -5.12  -621.386899    2      1      
iter:  20  08:20:55  -5.97  -5.17  -621.387000    2      1      
iter:  21  08:24:11  -6.28  -5.07  -621.386905    2      1      
iter:  22  08:27:27  -7.29  -5.34  -621.386891    2      1      
iter:  23  08:30:43  -7.01  -5.41  -621.386922    2      1      
iter:  24  08:33:59  -6.97  -5.76  -621.386929    2      1      
iter:  25  08:36:50  -8.01  -5.88  -621.386918    2      1      

Converged after 25 iterations.

Dipole moment: (-36.856542, -36.963429, -0.593603) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.303375
Potential:     -833.050629
External:        +0.000000
XC:            -495.544838
Entropy (-ST):   -0.516429
Local:          +32.163389
--------------------------
Free energy:   -621.645133
Extrapolated:  -621.386918

Fermi level: -7.30107

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.47722    0.18965
  0   298     -7.38445    0.15492
  0   299     -7.18117    0.05148
  0   300     -6.15190    0.00000

  1   297     -7.48254    0.38219
  1   298     -7.43865    0.35481
  1   299     -7.24037    0.15678
  1   300     -5.92405    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00063    1.97052
  1 Ti   -0.00003   -0.00047   -3.00377
  2 Ti    0.00010   -0.00088    3.24875
  3 O    -2.34350   -0.00049   -1.02144
  4 O     2.34316   -0.00050   -1.02140
  5 O    -0.00094   -0.00951    0.66398
  6 O    -0.00033   -0.00106   -1.94430
  7 Ti    0.00225    0.01511    2.32979
  8 Ti    0.00050    0.10075   -0.23966
  9 O    -0.64090    0.00271   -0.08872
 10 O     0.63234    0.00628   -0.09910
 11 O    -0.01554    0.00808   -1.24349
 12 O    -0.00584   -0.02162    0.00464
 13 Ti   -0.00367    0.03483   -0.01047
 14 Ti   -0.00774   -0.01708    0.01264
 15 O     0.00375   -0.00057   -0.00340
 16 O    -0.00978   -0.02274    0.01526
 17 O     0.00095    0.00557    0.14178
 18 O     0.01276    0.00953   -0.00650
 19 Ti   -0.00978    0.05007    0.05323
 20 Ti   -0.00276    0.03422   -0.62480
 21 O    -0.11729    0.11465    0.18241
 22 O     0.10390    0.10474    0.19041
 23 O    -0.00955    0.01075   -0.05732
 24 O     0.00002    0.00057    1.96804
 25 Ti    0.00002    0.00218   -2.98775
 26 Ti    0.00013   -0.00004    3.24686
 27 O    -2.34299    0.00037   -1.02101
 28 O     2.34262    0.00041   -1.02099
 29 O    -0.00146    0.00091    0.63932
 30 O    -0.00018    0.00551   -1.94207
 31 Ti    0.00260    0.01489    2.36315
 32 Ti   -0.00069   -0.04822   -0.24767
 33 O    -0.67766   -0.00688   -0.06988
 34 O     0.67094   -0.00873   -0.07801
 35 O    -0.01725    0.01401   -1.24067
 36 O    -0.00204    0.02515    0.02209
 37 Ti    0.00346   -0.04480   -0.02833
 38 Ti   -0.00119   -0.02825   -0.00925
 39 O    -0.04042    0.02676    0.00947
 40 O     0.04700    0.01300    0.01531
 41 O    -0.00068    0.04566    0.03388
 42 O    -0.00523    0.00559   -0.01529
 43 Ti   -0.01014   -0.08805   -0.04365
 44 Ti    0.08346    0.40497   -0.17044
 45 O    -0.12851   -0.02517    0.18332
 46 O     0.11808   -0.00095    0.19525
 47 O     0.03798   -0.01518    0.05428
 48 O     0.00002    0.00045    1.97087
 49 Ti   -0.00006   -0.00211   -2.99038
 50 Ti    0.00011    0.00161    3.24697
 51 O    -2.34325   -0.00000   -1.02102
 52 O     2.34290    0.00003   -1.02094
 53 O    -0.00161    0.01286    0.66059
 54 O    -0.00030   -0.00032   -1.94007
 55 Ti    0.00382   -0.02390    2.35039
 56 Ti   -0.00077   -0.04983   -0.33541
 57 O    -0.68297    0.01715   -0.05029
 58 O     0.67438    0.01542   -0.06254
 59 O    -0.01278    0.03994   -1.25438
 60 O     0.00709   -0.00537    0.00873
 61 Ti   -0.01050   -0.01282    0.01080
 62 Ti   -0.00028    0.02633   -0.02226
 63 O     0.01004   -0.00418   -0.00087
 64 O    -0.01877    0.00395    0.00533
 65 O     0.02051   -0.00837    0.08157
 66 O    -0.00366    0.00066    0.04418
 67 Ti    0.03795    0.03866   -0.01139
 68 Ti   -0.03134   -0.01924   -0.03733
 69 O    -0.01101   -0.03541   -0.18331
 70 O     0.02101   -0.01933   -0.10943
 71 O     0.00895   -0.00668   -0.03839
 72 O    -0.02228    0.11003    0.11748
 73 N     0.02003   -0.19904   -0.00977
 74 O    -0.05939   -0.14874    0.01939
 75 N     0.01743   -0.38534    0.16601

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.839687    2.647067   26.723298    ( 0.0000,  0.0000,  0.0000)
  73 N      2.934724    2.461888   25.551896    ( 0.0000,  0.0000,  0.0000)
  74 O      3.311260    4.749113   23.616157    ( 0.0000,  0.0000,  0.0000)
  75 N      3.025509    2.282441   24.431297    ( 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  08:44:03  -4.24   +inf  -621.385005    3      1      
iter:   2  08:47:11  -4.92  -4.54  -621.385779    2      1      
iter:   3  08:50:33  -5.28  -4.46  -621.385477    2      1      
iter:   4  08:53:55  -5.38  -4.64  -621.385513    2      1      
iter:   5  08:57:18  -5.47  -4.59  -621.385147    3      1      
iter:   6  09:00:40  -5.24  -4.84  -621.385223    3      1      
iter:   7  09:04:03  -5.43  -5.07  -621.385249    2      1      
iter:   8  09:07:25  -5.95  -5.20  -621.385298    2      1      
iter:   9  09:10:47  -6.52  -5.23  -621.385220    2      1      
iter:  10  09:14:09  -6.80  -5.29  -621.385247    2      1      
iter:  11  09:17:31  -6.98  -5.38  -621.385269    2      1      
iter:  12  09:20:53  -6.98  -5.54  -621.385259    2      1      
iter:  13  09:24:15  -7.52  -5.61  -621.385258    2      1      

Converged after 13 iterations.

Dipole moment: (-36.856891, -36.963670, -0.592821) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.301327
Potential:     -833.047882
External:        +0.000000
XC:            -495.544596
Entropy (-ST):   -0.516390
Local:          +32.164089
--------------------------
Free energy:   -621.643453
Extrapolated:  -621.385258

Fermi level: -7.30030

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.47649    0.18965
  0   298     -7.38377    0.15496
  0   299     -7.18045    0.05150
  0   300     -6.15118    0.00000

  1   297     -7.48177    0.38219
  1   298     -7.43790    0.35482
  1   299     -7.23966    0.15684
  1   300     -5.92334    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00063    1.97055
  1 Ti   -0.00003   -0.00047   -3.00372
  2 Ti    0.00010   -0.00088    3.24884
  3 O    -2.34352   -0.00049   -1.02142
  4 O     2.34319   -0.00050   -1.02138
  5 O    -0.00094   -0.00951    0.66400
  6 O    -0.00033   -0.00106   -1.94434
  7 Ti    0.00225    0.01508    2.32983
  8 Ti    0.00050    0.10075   -0.23966
  9 O    -0.64089    0.00271   -0.08870
 10 O     0.63233    0.00628   -0.09907
 11 O    -0.01554    0.00807   -1.24350
 12 O    -0.00584   -0.02163    0.00465
 13 Ti   -0.00366    0.03481   -0.01055
 14 Ti   -0.00775   -0.01707    0.01256
 15 O     0.00373   -0.00063   -0.00338
 16 O    -0.00976   -0.02278    0.01526
 17 O     0.00096    0.00556    0.14187
 18 O     0.01274    0.00955   -0.00638
 19 Ti   -0.00979    0.05025    0.05340
 20 Ti   -0.00271    0.03447   -0.62498
 21 O    -0.11746    0.11465    0.18262
 22 O     0.10406    0.10471    0.19060
 23 O    -0.00955    0.01078   -0.05698
 24 O     0.00002    0.00057    1.96808
 25 Ti    0.00002    0.00218   -2.98770
 26 Ti    0.00013   -0.00004    3.24696
 27 O    -2.34301    0.00037   -1.02100
 28 O     2.34265    0.00041   -1.02097
 29 O    -0.00146    0.00091    0.63935
 30 O    -0.00018    0.00551   -1.94211
 31 Ti    0.00260    0.01490    2.36320
 32 Ti   -0.00069   -0.04820   -0.24766
 33 O    -0.67766   -0.00688   -0.06986
 34 O     0.67095   -0.00873   -0.07799
 35 O    -0.01725    0.01402   -1.24065
 36 O    -0.00204    0.02519    0.02214
 37 Ti    0.00345   -0.04472   -0.02831
 38 Ti   -0.00117   -0.02822   -0.00940
 39 O    -0.04044    0.02680    0.00949
 40 O     0.04701    0.01303    0.01533
 41 O    -0.00067    0.04571    0.03404
 42 O    -0.00528    0.00568   -0.01514
 43 Ti   -0.01018   -0.08845   -0.04373
 44 Ti    0.08375    0.40521   -0.17259
 45 O    -0.12876   -0.02488    0.18337
 46 O     0.11809   -0.00046    0.19531
 47 O     0.03836   -0.01520    0.05471
 48 O     0.00002    0.00045    1.97090
 49 Ti   -0.00006   -0.00211   -2.99033
 50 Ti    0.00011    0.00160    3.24707
 51 O    -2.34328   -0.00000   -1.02100
 52 O     2.34292    0.00003   -1.02092
 53 O    -0.00161    0.01286    0.66062
 54 O    -0.00030   -0.00031   -1.94012
 55 Ti    0.00382   -0.02390    2.35047
 56 Ti   -0.00077   -0.04985   -0.33539
 57 O    -0.68297    0.01715   -0.05025
 58 O     0.67439    0.01542   -0.06250
 59 O    -0.01278    0.03994   -1.25434
 60 O     0.00709   -0.00541    0.00877
 61 Ti   -0.01054   -0.01288    0.01070
 62 Ti   -0.00027    0.02629   -0.02250
 63 O     0.01006   -0.00418   -0.00086
 64 O    -0.01878    0.00396    0.00535
 65 O     0.02053   -0.00841    0.08179
 66 O    -0.00370    0.00057    0.04435
 67 Ti    0.03859    0.03883   -0.01146
 68 Ti   -0.03190   -0.01901   -0.03746
 69 O    -0.01094   -0.03580   -0.18379
 70 O     0.02116   -0.01955   -0.10926
 71 O     0.00892   -0.00675   -0.03828
 72 O    -0.01980    0.09712    0.11005
 73 N     0.02384   -0.20743   -0.01979
 74 O    -0.06118   -0.14703    0.02142
 75 N     0.02574   -0.39611    0.17264

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.840023    2.646780   26.723456    ( 0.0000,  0.0000,  0.0000)
  73 N      2.934671    2.461975   25.552062    ( 0.0000,  0.0000,  0.0000)
  74 O      3.311018    4.749169   23.616178    ( 0.0000,  0.0000,  0.0000)
  75 N      3.025155    2.282414   24.431733    ( 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  09:32:22  -5.53   +inf  -621.386105    3      1      
iter:   2  09:35:39  -5.70  -4.15  -621.383518    3      1      
iter:   3  09:38:54  -6.12  -3.96  -621.385500    2      1      
iter:   4  09:42:06  -6.62  -4.83  -621.385196    2      1      
iter:   5  09:44:58  -6.56  -4.86  -621.385237    3      1      
iter:   6  09:47:51  -6.52  -5.18  -621.385358    2      1      
iter:   7  09:50:43  -6.38  -5.24  -621.385274    2      1      
iter:   8  09:53:35  -7.22  -5.43  -621.385279    2      1      
iter:   9  09:56:40  -7.59  -5.52  -621.385298    2      1      

Converged after 9 iterations.

Dipole moment: (-36.856795, -36.963444, -0.593463) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.349135
Potential:     -833.086120
External:        +0.000000
XC:            -495.555024
Entropy (-ST):   -0.516386
Local:          +32.164904
--------------------------
Free energy:   -621.643491
Extrapolated:  -621.385298

Fermi level: -7.30087

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.47707    0.18966
  0   298     -7.38438    0.15498
  0   299     -7.18103    0.05150
  0   300     -6.15176    0.00000

  1   297     -7.48236    0.38220
  1   298     -7.43848    0.35483
  1   299     -7.24024    0.15684
  1   300     -5.92392    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00063    1.97061
  1 Ti   -0.00003   -0.00047   -3.00382
  2 Ti    0.00010   -0.00088    3.24881
  3 O    -2.34359   -0.00049   -1.02141
  4 O     2.34326   -0.00050   -1.02137
  5 O    -0.00094   -0.00951    0.66411
  6 O    -0.00033   -0.00106   -1.94428
  7 Ti    0.00225    0.01512    2.33001
  8 Ti    0.00050    0.10075   -0.23960
  9 O    -0.64089    0.00272   -0.08863
 10 O     0.63233    0.00629   -0.09900
 11 O    -0.01554    0.00808   -1.24348
 12 O    -0.00584   -0.02162    0.00465
 13 Ti   -0.00366    0.03479   -0.01058
 14 Ti   -0.00774   -0.01707    0.01240
 15 O     0.00373   -0.00061   -0.00345
 16 O    -0.00976   -0.02276    0.01520
 17 O     0.00095    0.00558    0.14196
 18 O     0.01274    0.00959   -0.00632
 19 Ti   -0.00976    0.05009    0.05322
 20 Ti   -0.00289    0.03447   -0.62517
 21 O    -0.11748    0.11467    0.18252
 22 O     0.10410    0.10473    0.19049
 23 O    -0.00950    0.01087   -0.05757
 24 O     0.00002    0.00057    1.96813
 25 Ti    0.00002    0.00217   -2.98780
 26 Ti    0.00013   -0.00004    3.24692
 27 O    -2.34308    0.00037   -1.02098
 28 O     2.34272    0.00041   -1.02095
 29 O    -0.00146    0.00091    0.63945
 30 O    -0.00018    0.00551   -1.94204
 31 Ti    0.00260    0.01486    2.36337
 32 Ti   -0.00069   -0.04821   -0.24759
 33 O    -0.67766   -0.00688   -0.06979
 34 O     0.67094   -0.00873   -0.07791
 35 O    -0.01725    0.01402   -1.24064
 36 O    -0.00204    0.02517    0.02215
 37 Ti    0.00345   -0.04469   -0.02839
 38 Ti   -0.00119   -0.02816   -0.00943
 39 O    -0.04044    0.02679    0.00943
 40 O     0.04701    0.01303    0.01526
 41 O    -0.00064    0.04573    0.03408
 42 O    -0.00532    0.00567   -0.01497
 43 Ti   -0.01000   -0.08830   -0.04374
 44 Ti    0.08414    0.40538   -0.17215
 45 O    -0.12893   -0.02479    0.18369
 46 O     0.11836   -0.00040    0.19549
 47 O     0.03817   -0.01519    0.05440
 48 O     0.00002    0.00045    1.97096
 49 Ti   -0.00006   -0.00211   -2.99044
 50 Ti    0.00011    0.00161    3.24703
 51 O    -2.34335   -0.00000   -1.02099
 52 O     2.34299    0.00003   -1.02091
 53 O    -0.00161    0.01286    0.66072
 54 O    -0.00030   -0.00031   -1.94004
 55 Ti    0.00382   -0.02389    2.35063
 56 Ti   -0.00077   -0.04983   -0.33532
 57 O    -0.68296    0.01715   -0.05018
 58 O     0.67438    0.01541   -0.06244
 59 O    -0.01277    0.03993   -1.25434
 60 O     0.00709   -0.00541    0.00878
 61 Ti   -0.01051   -0.01289    0.01072
 62 Ti   -0.00029    0.02622   -0.02252
 63 O     0.01005   -0.00419   -0.00089
 64 O    -0.01878    0.00395    0.00533
 65 O     0.02053   -0.00844    0.08188
 66 O    -0.00372    0.00054    0.04448
 67 Ti    0.03830    0.03881   -0.01153
 68 Ti   -0.03172   -0.01902   -0.03763
 69 O    -0.01114   -0.03601   -0.18353
 70 O     0.02135   -0.01974   -0.10945
 71 O     0.00884   -0.00683   -0.03857
 72 O    -0.02307    0.09951    0.12020
 73 N     0.01792   -0.20311   -0.00655
 74 O    -0.06217   -0.14678    0.02060
 75 N     0.02155   -0.38925    0.14309

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.838509    2.645506   26.722626    ( 0.0000,  0.0000,  0.0000)
  73 N      2.933129    2.462677   25.550906    ( 0.0000,  0.0000,  0.0000)
  74 O      3.311470    4.749832   23.616096    ( 0.0000,  0.0000,  0.0000)
  75 N      3.023361    2.284858   24.430301    ( 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  10:20:43  -4.26   +inf  -621.383149    3      1      
iter:   2  10:24:08  -4.94  -4.46  -621.384465    3      1      
iter:   3  10:27:32  -5.31  -4.33  -621.383813    2      1      
iter:   4  10:30:56  -5.57  -4.69  -621.383812    2      1      
iter:   5  10:34:11  -5.64  -4.69  -621.383746    2      1      
iter:   6  10:37:28  -5.53  -4.72  -621.383744    2      1      
iter:   7  10:40:44  -5.72  -4.71  -621.383727    3      1      
iter:   8  10:44:00  -4.73  -4.83  -621.383608    3      1      
iter:   9  10:47:16  -5.57  -4.85  -621.383624    3      1      
iter:  10  10:50:32  -5.66  -4.96  -621.383637    3      1      
iter:  11  10:53:46  -6.10  -5.28  -621.383610    2      1      
iter:  12  10:56:37  -6.41  -5.35  -621.383722    2      1      
iter:  13  10:59:29  -6.37  -5.29  -621.383624    2      1      
iter:  14  11:02:18  -6.45  -5.50  -621.383624    2      1      
iter:  15  11:05:06  -6.82  -5.46  -621.383636    2      1      
iter:  16  11:07:55  -7.23  -5.50  -621.383639    2      1      
iter:  17  11:10:59  -7.44  -5.57  -621.383664    2      1      

Converged after 17 iterations.

Dipole moment: (-36.857061, -36.964023, -0.592216) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.351813
Potential:     -833.085832
External:        +0.000000
XC:            -495.555981
Entropy (-ST):   -0.516333
Local:          +32.164502
--------------------------
Free energy:   -621.641831
Extrapolated:  -621.383664

Fermi level: -7.29971

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.47593    0.18966
  0   298     -7.38335    0.15505
  0   299     -7.17991    0.05152
  0   300     -6.15060    0.00000

  1   297     -7.48122    0.38221
  1   298     -7.43732    0.35483
  1   299     -7.23912    0.15689
  1   300     -5.92276    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00063    1.97071
  1 Ti   -0.00003   -0.00047   -3.00380
  2 Ti    0.00010   -0.00088    3.24889
  3 O    -2.34359   -0.00049   -1.02135
  4 O     2.34325   -0.00050   -1.02131
  5 O    -0.00094   -0.00951    0.66406
  6 O    -0.00033   -0.00106   -1.94430
  7 Ti    0.00225    0.01511    2.32985
  8 Ti    0.00050    0.10076   -0.23950
  9 O    -0.64090    0.00272   -0.08864
 10 O     0.63234    0.00629   -0.09901
 11 O    -0.01554    0.00808   -1.24345
 12 O    -0.00585   -0.02162    0.00476
 13 Ti   -0.00366    0.03487   -0.01041
 14 Ti   -0.00773   -0.01709    0.01275
 15 O     0.00375   -0.00063   -0.00326
 16 O    -0.00978   -0.02278    0.01537
 17 O     0.00093    0.00551    0.14189
 18 O     0.01279    0.00954   -0.00631
 19 Ti   -0.00957    0.04999    0.05282
 20 Ti   -0.00317    0.03437   -0.62558
 21 O    -0.11758    0.11463    0.18260
 22 O     0.10412    0.10481    0.19068
 23 O    -0.00931    0.01100   -0.05679
 24 O     0.00002    0.00057    1.96824
 25 Ti    0.00002    0.00217   -2.98777
 26 Ti    0.00013   -0.00004    3.24700
 27 O    -2.34308    0.00037   -1.02092
 28 O     2.34272    0.00041   -1.02090
 29 O    -0.00146    0.00091    0.63941
 30 O    -0.00018    0.00551   -1.94207
 31 Ti    0.00260    0.01488    2.36321
 32 Ti   -0.00069   -0.04822   -0.24751
 33 O    -0.67767   -0.00688   -0.06979
 34 O     0.67095   -0.00873   -0.07792
 35 O    -0.01725    0.01401   -1.24063
 36 O    -0.00204    0.02517    0.02227
 37 Ti    0.00344   -0.04479   -0.02834
 38 Ti   -0.00117   -0.02822   -0.00926
 39 O    -0.04041    0.02680    0.00956
 40 O     0.04698    0.01303    0.01538
 41 O    -0.00062    0.04577    0.03406
 42 O    -0.00536    0.00574   -0.01493
 43 Ti   -0.00960   -0.08845   -0.04389
 44 Ti    0.08366    0.40576   -0.17212
 45 O    -0.12904   -0.02469    0.18396
 46 O     0.11806   -0.00012    0.19557
 47 O     0.03857   -0.01536    0.05525
 48 O     0.00002    0.00045    1.97106
 49 Ti   -0.00006   -0.00211   -2.99041
 50 Ti    0.00011    0.00161    3.24711
 51 O    -2.34334   -0.00000   -1.02093
 52 O     2.34299    0.00003   -1.02085
 53 O    -0.00161    0.01286    0.66067
 54 O    -0.00030   -0.00031   -1.94008
 55 Ti    0.00382   -0.02390    2.35046
 56 Ti   -0.00077   -0.04983   -0.33524
 57 O    -0.68298    0.01714   -0.05020
 58 O     0.67439    0.01541   -0.06245
 59 O    -0.01277    0.03994   -1.25433
 60 O     0.00709   -0.00539    0.00887
 61 Ti   -0.01054   -0.01289    0.01076
 62 Ti   -0.00028    0.02631   -0.02229
 63 O     0.01006   -0.00418   -0.00074
 64 O    -0.01878    0.00397    0.00549
 65 O     0.02057   -0.00841    0.08198
 66 O    -0.00380    0.00052    0.04459
 67 Ti    0.03861    0.03900   -0.01174
 68 Ti   -0.03201   -0.01874   -0.03796
 69 O    -0.01081   -0.03618   -0.18393
 70 O     0.02113   -0.01974   -0.10967
 71 O     0.00881   -0.00686   -0.03830
 72 O    -0.02429    0.08650    0.11124
 73 N     0.01318   -0.20740   -0.00321
 74 O    -0.05952   -0.14737    0.02194
 75 N     0.03406   -0.39483    0.13486

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.825935    2.632694   26.715087    ( 0.0000,  0.0000,  0.0000)
  73 N      2.919513    2.468507   25.540591    ( 0.0000,  0.0000,  0.0000)
  74 O      3.315183    4.755575   23.615662    ( 0.0000,  0.0000,  0.0000)
  75 N      3.008802    2.305354   24.418338    ( 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  11:19:13  -2.40   +inf  -621.371035    4      1      
iter:   2  11:22:30  -3.07  -3.54  -621.369407    3      1      
iter:   3  11:25:46  -3.47  -3.48  -621.374848    3      1      
iter:   4  11:29:03  -3.76  -3.68  -621.372474    3      1      
iter:   5  11:32:19  -3.88  -3.82  -621.371132    3      1      
iter:   6  11:35:35  -3.46  -3.95  -621.370351    4      1      
iter:   7  11:38:51  -4.11  -4.16  -621.369839    3      1      
iter:   8  11:42:06  -4.40  -4.18  -621.370587    3      1      
iter:   9  11:45:22  -4.58  -4.27  -621.369689    3      1      
iter:  10  11:48:38  -4.83  -4.30  -621.370337    3      1      
iter:  11  11:51:53  -5.02  -4.51  -621.370069    3      1      
iter:  12  11:55:02  -5.18  -4.66  -621.370148    2      1      
iter:  13  11:57:55  -5.47  -4.74  -621.370191    3      1      
iter:  14  12:00:47  -5.72  -4.84  -621.370370    3      1      
iter:  15  12:03:40  -6.01  -4.79  -621.370208    2      1      
iter:  16  12:06:32  -6.13  -4.90  -621.370263    2      1      
iter:  17  12:09:33  -6.53  -4.93  -621.370109    2      1      
iter:  18  12:12:56  -6.90  -5.10  -621.370094    2      1      
iter:  19  12:16:18  -7.21  -5.16  -621.370125    2      1      
iter:  20  12:19:40  -7.44  -5.34  -621.370213    2      1      

Converged after 20 iterations.

Dipole moment: (-36.859598, -36.966572, -0.585598) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.484110
Potential:     -833.178451
External:        +0.000000
XC:            -495.583974
Entropy (-ST):   -0.516082
Local:          +32.166144
--------------------------
Free energy:   -621.628254
Extrapolated:  -621.370213

Fermi level: -7.29344

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.46977    0.18970
  0   298     -7.37834    0.15564
  0   299     -7.17419    0.05174
  0   300     -6.14448    0.00000

  1   297     -7.47490    0.38219
  1   298     -7.43132    0.35502
  1   299     -7.23349    0.15755
  1   300     -5.91664    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00062    1.97098
  1 Ti   -0.00003   -0.00047   -3.00346
  2 Ti    0.00010   -0.00089    3.24936
  3 O    -2.34364   -0.00049   -1.02124
  4 O     2.34330   -0.00050   -1.02120
  5 O    -0.00094   -0.00951    0.66426
  6 O    -0.00033   -0.00106   -1.94434
  7 Ti    0.00224    0.01504    2.32992
  8 Ti    0.00051    0.10070   -0.23981
  9 O    -0.64093    0.00269   -0.08863
 10 O     0.63238    0.00627   -0.09900
 11 O    -0.01554    0.00806   -1.24346
 12 O    -0.00585   -0.02174    0.00507
 13 Ti   -0.00357    0.03523   -0.01125
 14 Ti   -0.00779   -0.01711    0.01230
 15 O     0.00364   -0.00092   -0.00325
 16 O    -0.00967   -0.02298    0.01532
 17 O     0.00106    0.00531    0.14292
 18 O     0.01262    0.00962   -0.00501
 19 Ti   -0.00960    0.04994    0.05143
 20 Ti   -0.00366    0.03518   -0.63080
 21 O    -0.11844    0.11488    0.18402
 22 O     0.10507    0.10467    0.19187
 23 O    -0.00954    0.01097   -0.05509
 24 O     0.00002    0.00057    1.96851
 25 Ti    0.00002    0.00217   -2.98746
 26 Ti    0.00013   -0.00003    3.24747
 27 O    -2.34313    0.00037   -1.02082
 28 O     2.34277    0.00041   -1.02079
 29 O    -0.00146    0.00092    0.63966
 30 O    -0.00018    0.00552   -1.94211
 31 Ti    0.00260    0.01487    2.36323
 32 Ti   -0.00068   -0.04818   -0.24793
 33 O    -0.67772   -0.00687   -0.06981
 34 O     0.67100   -0.00871   -0.07794
 35 O    -0.01726    0.01404   -1.24062
 36 O    -0.00204    0.02534    0.02279
 37 Ti    0.00343   -0.04516   -0.02890
 38 Ti   -0.00111   -0.02836   -0.01056
 39 O    -0.04050    0.02699    0.00954
 40 O     0.04704    0.01317    0.01539
 41 O    -0.00042    0.04615    0.03562
 42 O    -0.00585    0.00627   -0.01316
 43 Ti   -0.00933   -0.09069   -0.04717
 44 Ti    0.08704    0.41520   -0.17628
 45 O    -0.13112   -0.02173    0.18607
 46 O     0.11851    0.00436    0.19461
 47 O     0.04003   -0.01542    0.05814
 48 O     0.00002    0.00045    1.97132
 49 Ti   -0.00006   -0.00211   -2.99008
 50 Ti    0.00011    0.00161    3.24759
 51 O    -2.34339   -0.00000   -1.02082
 52 O     2.34304    0.00003   -1.02074
 53 O    -0.00161    0.01286    0.66091
 54 O    -0.00030   -0.00032   -1.94011
 55 Ti    0.00382   -0.02382    2.35052
 56 Ti   -0.00076   -0.04981   -0.33553
 57 O    -0.68302    0.01715   -0.05019
 58 O     0.67443    0.01542   -0.06244
 59 O    -0.01277    0.03993   -1.25426
 60 O     0.00710   -0.00545    0.00925
 61 Ti   -0.01074   -0.01302    0.00951
 62 Ti   -0.00024    0.02653   -0.02407
 63 O     0.01002   -0.00411   -0.00070
 64 O    -0.01871    0.00407    0.00555
 65 O     0.02075   -0.00859    0.08401
 66 O    -0.00417    0.00006    0.04651
 67 Ti    0.04221    0.04073   -0.01337
 68 Ti   -0.03563   -0.01642   -0.04053
 69 O    -0.01076   -0.04031   -0.18677
 70 O     0.02244   -0.02219   -0.11088
 71 O     0.00833   -0.00716   -0.03808
 72 O    -0.00217    0.11516    0.10367
 73 N     0.00644   -0.21000    0.05911
 74 O    -0.07012   -0.17268    0.02053
 75 N     0.02847   -0.41529    0.06461

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.809691    2.615339   26.705308    ( 0.0000,  0.0000,  0.0000)
  73 N      2.901608    2.475791   25.526883    ( 0.0000,  0.0000,  0.0000)
  74 O      3.319638    4.763429   23.615053    ( 0.0000,  0.0000,  0.0000)
  75 N      2.987995    2.333417   24.402330    ( 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  12:44:59  -2.14   +inf  -621.349359    4      1      
iter:   2  12:47:51  -2.81  -3.46  -621.352889    3      1      
iter:   3  12:50:44  -3.21  -3.59  -621.355830    3      1      
iter:   4  12:53:36  -3.51  -3.63  -621.353397    3      1      
iter:   5  12:56:49  -3.55  -3.71  -621.351963    3      1      
iter:   6  13:00:11  -3.25  -3.86  -621.350946    4      1      
iter:   7  13:03:34  -3.90  -4.05  -621.351228    3      1      
iter:   8  13:06:55  -4.06  -4.12  -621.351387    3      1      
iter:   9  13:10:17  -4.21  -4.28  -621.350835    3      1      
iter:  10  13:13:39  -4.53  -4.39  -621.351036    2      1      
iter:  11  13:17:01  -4.50  -4.41  -621.351582    2      1      
iter:  12  13:20:19  -4.46  -4.29  -621.352020    2      1      
iter:  13  13:23:35  -4.47  -4.15  -621.351390    3      1      
iter:  14  13:26:51  -4.79  -4.23  -621.351457    2      1      
iter:  15  13:30:07  -5.44  -4.22  -621.351078    3      1      
iter:  16  13:33:23  -6.07  -4.35  -621.351125    2      1      
iter:  17  13:36:38  -4.92  -4.35  -621.350878    3      1      
iter:  18  13:39:53  -4.33  -4.52  -621.351112    2      1      
iter:  19  13:42:46  -4.55  -4.62  -621.350955    3      1      
iter:  20  13:45:39  -5.36  -4.65  -621.351193    2      1      
iter:  21  13:48:31  -5.74  -4.67  -621.351018    2      1      
iter:  22  13:51:23  -6.00  -4.79  -621.351112    2      1      
iter:  23  13:54:16  -5.99  -4.79  -621.351168    2      1      
iter:  24  13:57:15  -5.92  -4.81  -621.351101    2      1      
iter:  25  14:00:33  -6.33  -5.14  -621.351075    2      1      
iter:  26  14:03:52  -6.61  -5.22  -621.351064    2      1      
iter:  27  14:07:10  -7.31  -5.25  -621.351041    2      1      
iter:  28  14:10:29  -7.14  -5.28  -621.351077    2      1      
iter:  29  14:13:47  -7.02  -5.27  -621.351075    2      1      
iter:  30  14:17:06  -7.44  -5.31  -621.351088    2      1      

Converged after 30 iterations.

Dipole moment: (-36.862860, -36.969881, -0.577248) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.567506
Potential:     -833.226283
External:        +0.000000
XC:            -495.602850
Entropy (-ST):   -0.515751
Local:          +32.168415
--------------------------
Free energy:   -621.608963
Extrapolated:  -621.351088

Fermi level: -7.28576

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.46209    0.18969
  0   298     -7.37243    0.15646
  0   299     -7.16727    0.05204
  0   300     -6.13689    0.00000

  1   297     -7.46675    0.38193
  1   298     -7.42387    0.35519
  1   299     -7.22669    0.15844
  1   300     -5.90905    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00062    1.97064
  1 Ti   -0.00003   -0.00046   -3.00394
  2 Ti    0.00010   -0.00088    3.24936
  3 O    -2.34379   -0.00049   -1.02137
  4 O     2.34346   -0.00050   -1.02133
  5 O    -0.00094   -0.00951    0.66423
  6 O    -0.00033   -0.00105   -1.94424
  7 Ti    0.00224    0.01512    2.33004
  8 Ti    0.00051    0.10071   -0.23997
  9 O    -0.64098    0.00271   -0.08863
 10 O     0.63243    0.00629   -0.09900
 11 O    -0.01554    0.00810   -1.24340
 12 O    -0.00586   -0.02175    0.00545
 13 Ti   -0.00345    0.03570   -0.01202
 14 Ti   -0.00780   -0.01706    0.01191
 15 O     0.00355   -0.00125   -0.00303
 16 O    -0.00957   -0.02324    0.01544
 17 O     0.00114    0.00503    0.14443
 18 O     0.01253    0.00984   -0.00321
 19 Ti   -0.00968    0.04923    0.04928
 20 Ti   -0.00459    0.03487   -0.63893
 21 O    -0.11975    0.11500    0.18555
 22 O     0.10638    0.10448    0.19298
 23 O    -0.01025    0.01105   -0.05275
 24 O     0.00002    0.00057    1.96817
 25 Ti    0.00002    0.00217   -2.98793
 26 Ti    0.00013   -0.00004    3.24747
 27 O    -2.34329    0.00037   -1.02094
 28 O     2.34293    0.00041   -1.02092
 29 O    -0.00146    0.00092    0.63965
 30 O    -0.00018    0.00551   -1.94200
 31 Ti    0.00261    0.01484    2.36339
 32 Ti   -0.00068   -0.04822   -0.24821
 33 O    -0.67777   -0.00685   -0.06979
 34 O     0.67105   -0.00870   -0.07792
 35 O    -0.01727    0.01405   -1.24050
 36 O    -0.00204    0.02543    0.02350
 37 Ti    0.00336   -0.04563   -0.02971
 38 Ti   -0.00105   -0.02856   -0.01209
 39 O    -0.04047    0.02725    0.00960
 40 O     0.04697    0.01339    0.01547
 41 O    -0.00010    0.04660    0.03766
 42 O    -0.00653    0.00693   -0.01056
 43 Ti   -0.00867   -0.09399   -0.05256
 44 Ti    0.09030    0.42787   -0.18139
 45 O    -0.13385   -0.01739    0.18895
 46 O     0.11843    0.01098    0.19119
 47 O     0.04163   -0.01523    0.06154
 48 O     0.00002    0.00044    1.97099
 49 Ti   -0.00006   -0.00212   -2.99058
 50 Ti    0.00011    0.00161    3.24759
 51 O    -2.34355   -0.00000   -1.02095
 52 O     2.34320    0.00003   -1.02087
 53 O    -0.00162    0.01286    0.66085
 54 O    -0.00030   -0.00032   -1.94000
 55 Ti    0.00381   -0.02388    2.35065
 56 Ti   -0.00076   -0.04979   -0.33574
 57 O    -0.68308    0.01712   -0.05018
 58 O     0.67449    0.01539   -0.06243
 59 O    -0.01278    0.03990   -1.25423
 60 O     0.00711   -0.00551    0.00981
 61 Ti   -0.01094   -0.01326    0.00801
 62 Ti   -0.00024    0.02677   -0.02581
 63 O     0.00998   -0.00412   -0.00050
 64 O    -0.01866    0.00410    0.00588
 65 O     0.02107   -0.00877    0.08703
 66 O    -0.00481   -0.00062    0.04942
 67 Ti    0.04662    0.04405   -0.01589
 68 Ti   -0.04016   -0.01249   -0.04431
 69 O    -0.01100   -0.04666   -0.19050
 70 O     0.02445   -0.02597   -0.11324
 71 O     0.00757   -0.00785   -0.03765
 72 O    -0.00007    0.12417    0.10667
 73 N    -0.01279   -0.19874    0.20658
 74 O    -0.08429   -0.17960    0.00650
 75 N    -0.01973   -0.36568    0.00002

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.816202    2.621132   26.708830    ( 0.0000,  0.0000,  0.0000)
  73 N      2.908255    2.472826   25.532235    ( 0.0000,  0.0000,  0.0000)
  74 O      3.317575    4.760671   23.615254    ( 0.0000,  0.0000,  0.0000)
  75 N      2.994694    2.323951   24.408607    ( 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  14:25:15  -3.01   +inf  -621.360021    3      1      
iter:   2  14:28:30  -3.69  -3.68  -621.354467    3      1      
iter:   3  14:31:47  -4.07  -3.52  -621.358051    3      1      
iter:   4  14:35:02  -4.37  -4.07  -621.357788    2      1      
iter:   5  14:38:09  -4.57  -4.06  -621.357828    2      1      
iter:   6  14:41:01  -4.11  -4.04  -621.358432    3      1      
iter:   7  14:43:53  -4.65  -4.20  -621.358313    2      1      
iter:   8  14:46:45  -4.76  -4.31  -621.358003    2      1      
iter:   9  14:49:37  -4.88  -4.49  -621.357886    2      1      
iter:  10  14:52:41  -5.33  -4.68  -621.357811    2      1      
iter:  11  14:56:03  -5.50  -4.73  -621.357885    2      1      
iter:  12  14:59:25  -5.96  -4.73  -621.357654    2      1      
iter:  13  15:02:47  -6.32  -4.75  -621.357729    2      1      
iter:  14  15:06:09  -6.43  -4.83  -621.357788    2      1      
iter:  15  15:09:31  -6.08  -5.00  -621.357839    2      1      
iter:  16  15:12:52  -6.65  -5.09  -621.357826    2      1      
iter:  17  15:16:14  -6.18  -5.17  -621.357841    2      1      
iter:  18  15:19:28  -6.90  -5.25  -621.357702    2      1      
iter:  19  15:22:44  -7.02  -5.20  -621.357815    2      1      
iter:  20  15:26:00  -7.71  -5.37  -621.357821    2      1      

Converged after 20 iterations.

Dipole moment: (-36.861395, -36.968886, -0.579970) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.638361
Potential:     -833.287125
External:        +0.000000
XC:            -495.619082
Entropy (-ST):   -0.515876
Local:          +32.167961
--------------------------
Free energy:   -621.615759
Extrapolated:  -621.357821

Fermi level: -7.28824

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.46456    0.18969
  0   298     -7.37433    0.15619
  0   299     -7.16947    0.05193
  0   300     -6.13929    0.00000

  1   297     -7.46949    0.38207
  1   298     -7.42629    0.35514
  1   299     -7.22885    0.15811
  1   300     -5.91144    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00062    1.97077
  1 Ti   -0.00003   -0.00046   -3.00374
  2 Ti    0.00010   -0.00088    3.24921
  3 O    -2.34367   -0.00049   -1.02147
  4 O     2.34333   -0.00050   -1.02143
  5 O    -0.00094   -0.00951    0.66418
  6 O    -0.00033   -0.00105   -1.94432
  7 Ti    0.00224    0.01514    2.32992
  8 Ti    0.00051    0.10071   -0.24001
  9 O    -0.64101    0.00272   -0.08866
 10 O     0.63245    0.00630   -0.09903
 11 O    -0.01554    0.00810   -1.24345
 12 O    -0.00586   -0.02173    0.00543
 13 Ti   -0.00350    0.03555   -0.01155
 14 Ti   -0.00778   -0.01709    0.01222
 15 O     0.00360   -0.00109   -0.00306
 16 O    -0.00963   -0.02313    0.01546
 17 O     0.00111    0.00518    0.14379
 18 O     0.01256    0.00981   -0.00400
 19 Ti   -0.00976    0.04920    0.04971
 20 Ti   -0.00428    0.03507   -0.63581
 21 O    -0.11945    0.11517    0.18543
 22 O     0.10621    0.10450    0.19276
 23 O    -0.01111    0.01059   -0.05420
 24 O     0.00002    0.00057    1.96830
 25 Ti    0.00002    0.00217   -2.98773
 26 Ti    0.00013   -0.00005    3.24730
 27 O    -2.34316    0.00037   -1.02104
 28 O     2.34280    0.00041   -1.02102
 29 O    -0.00146    0.00091    0.63959
 30 O    -0.00018    0.00551   -1.94209
 31 Ti    0.00260    0.01481    2.36327
 32 Ti   -0.00068   -0.04824   -0.24822
 33 O    -0.67779   -0.00687   -0.06982
 34 O     0.67107   -0.00872   -0.07795
 35 O    -0.01727    0.01401   -1.24055
 36 O    -0.00204    0.02539    0.02331
 37 Ti    0.00337   -0.04552   -0.02929
 38 Ti   -0.00106   -0.02847   -0.01123
 39 O    -0.04048    0.02716    0.00964
 40 O     0.04700    0.01332    0.01548
 41 O    -0.00026    0.04642    0.03688
 42 O    -0.00621    0.00667   -0.01151
 43 Ti   -0.00912   -0.09271   -0.05140
 44 Ti    0.08900    0.42349   -0.18112
 45 O    -0.13280   -0.01925    0.18849
 46 O     0.11861    0.00849    0.19144
 47 O     0.04025   -0.01511    0.05937
 48 O     0.00002    0.00044    1.97111
 49 Ti   -0.00006   -0.00212   -2.99038
 50 Ti    0.00011    0.00161    3.24742
 51 O    -2.34342   -0.00000   -1.02106
 52 O     2.34307    0.00003   -1.02098
 53 O    -0.00161    0.01286    0.66081
 54 O    -0.00030   -0.00032   -1.94010
 55 Ti    0.00381   -0.02387    2.35049
 56 Ti   -0.00076   -0.04977   -0.33577
 57 O    -0.68310    0.01713   -0.05023
 58 O     0.67451    0.01539   -0.06249
 59 O    -0.01278    0.03993   -1.25423
 60 O     0.00711   -0.00550    0.00963
 61 Ti   -0.01086   -0.01313    0.00877
 62 Ti   -0.00024    0.02668   -0.02484
 63 O     0.01005   -0.00415   -0.00048
 64 O    -0.01872    0.00407    0.00578
 65 O     0.02092   -0.00869    0.08583
 66 O    -0.00455   -0.00040    0.04836
 67 Ti    0.04470    0.04307   -0.01571
 68 Ti   -0.03832   -0.01430   -0.04298
 69 O    -0.01090   -0.04441   -0.18885
 70 O     0.02337   -0.02453   -0.11293
 71 O     0.00776   -0.00743   -0.03782
 72 O     0.00457    0.12278    0.15338
 73 N    -0.04409   -0.19439    0.15515
 74 O    -0.07635   -0.17852    0.01246
 75 N    -0.01109   -0.37119   -0.03410

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.824779    2.627480   26.714480    ( 0.0000,  0.0000,  0.0000)
  73 N      2.915141    2.468967   25.538845    ( 0.0000,  0.0000,  0.0000)
  74 O      3.314680    4.757491   23.615437    ( 0.0000,  0.0000,  0.0000)
  75 N      3.001028    2.314365   24.415195    ( 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  15:47:16  -2.91   +inf  -621.364547    4      1      
iter:   2  15:50:08  -3.55  -3.70  -621.371306    3      1      
iter:   3  15:53:01  -3.94  -3.54  -621.365064    3      1      
iter:   4  15:56:08  -4.22  -3.96  -621.365563    3      1      
iter:   5  15:59:31  -4.41  -4.03  -621.365738    2      1      
iter:   6  16:02:53  -3.82  -4.01  -621.365352    4      1      
iter:   7  16:06:16  -4.49  -4.29  -621.365491    3      1      
iter:   8  16:09:39  -4.91  -4.32  -621.365275    3      1      
iter:   9  16:13:01  -4.89  -4.43  -621.365694    2      1      
iter:  10  16:16:24  -5.09  -4.38  -621.365090    3      1      
iter:  11  16:19:47  -4.95  -4.66  -621.365540    3      1      
iter:  12  16:23:02  -5.43  -4.61  -621.365493    3      1      
iter:  13  16:26:17  -5.89  -4.62  -621.365480    3      1      
iter:  14  16:29:33  -6.07  -4.64  -621.365133    2      1      
iter:  15  16:32:49  -6.25  -4.83  -621.365217    2      1      
iter:  16  16:36:05  -5.58  -4.87  -621.365134    3      1      
iter:  17  16:39:07  -6.23  -4.96  -621.365179    3      1      
iter:  18  16:41:59  -6.43  -5.06  -621.365169    2      1      
iter:  19  16:44:51  -5.33  -5.17  -621.365172    3      1      
iter:  20  16:47:43  -5.83  -5.01  -621.365269    2      1      
iter:  21  16:50:35  -6.28  -4.95  -621.365263    2      1      
iter:  22  16:53:27  -5.97  -4.93  -621.365273    2      1      
iter:  23  16:56:19  -6.29  -4.89  -621.365260    3      1      
iter:  24  16:59:18  -6.19  -5.05  -621.365263    2      1      
iter:  25  17:02:35  -6.95  -5.07  -621.365177    2      1      
iter:  26  17:05:51  -5.90  -5.04  -621.365123    2      1      
iter:  27  17:09:07  -6.42  -4.97  -621.365171    2      1      
iter:  28  17:12:24  -6.51  -5.27  -621.365194    2      1      
iter:  29  17:15:40  -6.64  -5.45  -621.365209    2      1      
iter:  30  17:18:56  -7.13  -5.76  -621.365196    2      1      
iter:  31  17:22:13  -7.20  -5.86  -621.365204    2      1      
iter:  32  17:25:28  -7.59  -5.89  -621.365196    2      1      

Converged after 32 iterations.

Dipole moment: (-36.860184, -36.967608, -0.583398) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +675.518370
Potential:     -833.201950
External:        +0.000000
XC:            -495.590016
Entropy (-ST):   -0.516077
Local:          +32.166438
--------------------------
Free energy:   -621.623235
Extrapolated:  -621.365196

Fermi level: -7.29158

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.46781    0.18967
  0   298     -7.37697    0.15586
  0   299     -7.17253    0.05181
  0   300     -6.14254    0.00000

  1   297     -7.47300    0.38216
  1   298     -7.42960    0.35513
  1   299     -7.23187    0.15778
  1   300     -5.91469    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00063    1.97041
  1 Ti   -0.00003   -0.00046   -3.00390
  2 Ti    0.00010   -0.00088    3.24897
  3 O    -2.34362   -0.00049   -1.02154
  4 O     2.34328   -0.00050   -1.02149
  5 O    -0.00094   -0.00951    0.66411
  6 O    -0.00033   -0.00105   -1.94429
  7 Ti    0.00225    0.01512    2.32995
  8 Ti    0.00050    0.10073   -0.23987
  9 O    -0.64095    0.00271   -0.08866
 10 O     0.63239    0.00629   -0.09903
 11 O    -0.01554    0.00810   -1.24345
 12 O    -0.00585   -0.02170    0.00516
 13 Ti   -0.00357    0.03530   -0.01138
 14 Ti   -0.00775   -0.01709    0.01218
 15 O     0.00364   -0.00093   -0.00322
 16 O    -0.00967   -0.02301    0.01535
 17 O     0.00108    0.00530    0.14346
 18 O     0.01262    0.00974   -0.00454
 19 Ti   -0.00965    0.04965    0.05070
 20 Ti   -0.00418    0.03500   -0.63387
 21 O    -0.11880    0.11505    0.18461
 22 O     0.10552    0.10464    0.19208
 23 O    -0.01082    0.01056   -0.05508
 24 O     0.00002    0.00057    1.96793
 25 Ti    0.00002    0.00217   -2.98788
 26 Ti    0.00013   -0.00004    3.24707
 27 O    -2.34311    0.00037   -1.02111
 28 O     2.34275    0.00041   -1.02108
 29 O    -0.00146    0.00092    0.63949
 30 O    -0.00018    0.00551   -1.94205
 31 Ti    0.00260    0.01485    2.36332
 32 Ti   -0.00068   -0.04822   -0.24800
 33 O    -0.67772   -0.00687   -0.06981
 34 O     0.67101   -0.00871   -0.07794
 35 O    -0.01726    0.01402   -1.24058
 36 O    -0.00204    0.02531    0.02294
 37 Ti    0.00339   -0.04521   -0.02909
 38 Ti   -0.00110   -0.02841   -0.01091
 39 O    -0.04046    0.02704    0.00953
 40 O     0.04700    0.01323    0.01538
 41 O    -0.00039    0.04617    0.03597
 42 O    -0.00592    0.00631   -0.01251
 43 Ti   -0.00901   -0.09149   -0.04922
 44 Ti    0.08607    0.41856   -0.18302
 45 O    -0.13157   -0.02115    0.18754
 46 O     0.11841    0.00591    0.19185
 47 O     0.03932   -0.01515    0.05800
 48 O     0.00002    0.00045    1.97076
 49 Ti   -0.00006   -0.00211   -2.99052
 50 Ti    0.00011    0.00161    3.24719
 51 O    -2.34337   -0.00000   -1.02112
 52 O     2.34302    0.00003   -1.02104
 53 O    -0.00161    0.01286    0.66073
 54 O    -0.00030   -0.00032   -1.94006
 55 Ti    0.00382   -0.02388    2.35056
 56 Ti   -0.00076   -0.04980   -0.33562
 57 O    -0.68303    0.01713   -0.05022
 58 O     0.67445    0.01540   -0.06247
 59 O    -0.01278    0.03992   -1.25427
 60 O     0.00710   -0.00544    0.00934
 61 Ti   -0.01074   -0.01309    0.00923
 62 Ti   -0.00024    0.02658   -0.02435
 63 O     0.01003   -0.00417   -0.00067
 64 O    -0.01873    0.00402    0.00559
 65 O     0.02080   -0.00856    0.08470
 66 O    -0.00427   -0.00002    0.04724
 67 Ti    0.04284    0.04169   -0.01432
 68 Ti   -0.03628   -0.01593   -0.04152
 69 O    -0.01104   -0.04182   -0.18709
 70 O     0.02250   -0.02281   -0.11259
 71 O     0.00814   -0.00716   -0.03796
 72 O    -0.00101    0.10468    0.10718
 73 N    -0.00653   -0.18937    0.09278
 74 O    -0.06723   -0.17208    0.02117
 75 N     0.00767   -0.40106    0.06005

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                N                 
            O     O               
          O     N                 
           Ti   O TiTiO           
        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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.841453    2.640077   26.725429    ( 0.0000,  0.0000,  0.0000)
  73 N      2.928754    2.461466   25.551720    ( 0.0000,  0.0000,  0.0000)
  74 O      3.309104    4.751230   23.615809    ( 0.0000,  0.0000,  0.0000)
  75 N      3.013735    2.295227   24.428148    ( 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  17:33:36  -2.33   +inf  -621.381173    4      1      
iter:   2  17:36:51  -2.99  -3.56  -621.383313    3      1      
iter:   3  17:40:08  -3.37  -3.60  -621.380418    3      1      
