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

User:   hao@node418.cluster
Date:   Tue Mar  1 15:41:56 2022
Arch:   x86_64
Pid:    35073
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: 103.95 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

                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.218046    2.685118   26.120386    ( 0.0000,  0.0000,  0.0000)
  73 N      2.368731    2.951639   25.425887    ( 0.0000,  0.0000,  0.0000)
  74 O      3.619941    5.191577   24.780835    ( 0.0000,  0.0000,  0.0000)
  75 N      3.136559    4.351350   24.076754    ( 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  15:46:16  +0.73   +inf  -739.624785    3      1      
iter:   2  15:49:35  -0.13  -0.89  -699.615561    4      1      
iter:   3  15:52:54  +0.86  -0.94  -637.227071    36     1      
iter:   4  15:56:13  +0.27  -1.17  -620.713237    35     1      
iter:   5  15:59:32  -0.15  -1.33  -626.553367    5      1      
iter:   6  16:02:51  -0.08  -1.26  -647.221223    33     1      
iter:   7  16:06:09  -0.41  -1.17  -621.684846    3      1      
iter:   8  16:09:28  +0.07  -1.38  -647.293640    38     1      
iter:   9  16:12:47  -0.36  -1.19  -627.527839    34     1      
iter:  10  16:16:06  -0.73  -1.47  -627.168670    4      1      
iter:  11  16:19:25  -1.04  -1.48  -620.947050    33     1      
iter:  12  16:22:44  -1.49  -1.49  -620.588294    3      1      
iter:  13  16:26:02  -0.95  -1.52  -621.341780    5      1      
iter:  14  16:29:21  -1.10  -1.61  -624.405630    34     1      
iter:  15  16:32:41  -1.39  -1.53  -622.417671    33     1      
iter:  16  16:35:59  -1.39  -1.60  -620.829201    5      1      
iter:  17  16:39:18  -1.54  -1.73  -620.571705    4      1      
iter:  18  16:42:37  -1.78  -1.84  -620.355343    3      1      
iter:  19  16:45:56  -1.66  -1.91  -620.418006    4      1      
iter:  20  16:49:15  -1.99  -2.14  -620.495634    4      1      
iter:  21  16:52:34  -2.37  -2.46  -620.501132    3      1      
iter:  22  16:55:53  -2.62  -2.46  -620.470378    3      1      
iter:  23  16:59:11  -2.41  -2.46  -620.550228    3      1      
iter:  24  17:02:30  -2.50  -2.46  -620.470996    3      1      
iter:  25  17:05:49  -2.88  -2.56  -620.402404    4      1      
iter:  26  17:09:08  -3.27  -2.56  -620.421529    3      1      
iter:  27  17:12:26  -3.16  -2.65  -620.405542    3      1      
iter:  28  17:15:45  -3.07  -2.64  -620.444208    4      1      
iter:  29  17:19:04  -3.12  -2.89  -620.440274    3      1      
iter:  30  17:22:22  -3.42  -3.01  -620.433389    3      1      
iter:  31  17:25:41  -3.79  -3.09  -620.419071    3      1      
iter:  32  17:29:01  -4.01  -3.15  -620.419575    3      1      
iter:  33  17:32:19  -4.41  -3.27  -620.425618    2      1      
iter:  34  17:35:38  -4.70  -3.37  -620.425536    3      1      
iter:  35  17:38:57  -4.97  -3.42  -620.426702    3      1      
iter:  36  17:42:16  -4.95  -3.49  -620.425576    3      1      
iter:  37  17:45:35  -5.18  -3.57  -620.427514    2      1      
iter:  38  17:48:54  -5.18  -3.76  -620.428103    2      1      
iter:  39  17:52:13  -5.48  -4.16  -620.427591    2      1      
iter:  40  17:55:31  -5.88  -4.27  -620.427558    2      1      
iter:  41  17:58:50  -5.55  -4.26  -620.427134    2      1      
iter:  42  18:02:09  -5.87  -4.22  -620.426969    2      1      
iter:  43  18:05:27  -6.10  -4.22  -620.427146    2      1      
iter:  44  18:08:46  -6.40  -4.26  -620.427510    2      1      
iter:  45  18:12:04  -6.47  -4.23  -620.427586    2      1      
iter:  46  18:15:23  -6.43  -4.30  -620.427086    2      1      
iter:  47  18:18:42  -6.61  -4.35  -620.427078    2      1      
iter:  48  18:22:02  -6.41  -4.38  -620.427235    2      1      
iter:  49  18:25:22  -6.19  -4.38  -620.427011    3      1      
iter:  50  18:28:41  -6.68  -4.55  -620.426934    2      1      
iter:  51  18:32:01  -6.78  -4.58  -620.427396    2      1      
iter:  52  18:35:20  -6.84  -4.60  -620.427207    2      1      
iter:  53  18:38:39  -7.19  -4.77  -620.427214    2      1      
iter:  54  18:41:56  -7.44  -4.88  -620.427188    2      1      

Converged after 54 iterations.

Dipole moment: (-36.931179, -37.078541, 1.096162) |e|*Ang

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

Kinetic:       +664.295919
Potential:     -824.072398
External:        +0.000000
XC:            -492.629253
Entropy (-ST):   -0.356957
Local:          +32.157023
--------------------------
Free energy:   -620.605666
Extrapolated:  -620.427188

Fermi level: -5.72333

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.91944    0.19481
  0   298     -5.81122    0.15702
  0   299     -5.62079    0.05866
  0   300     -5.29230    0.00294

  1   297     -5.97659    0.41173
  1   298     -5.87099    0.36180
  1   299     -5.61814    0.11505
  1   300     -5.29001    0.00576



Forces in eV/Ang:
  0 O    -0.00004   -0.00014    1.96701
  1 Ti   -0.00005   -0.00026   -3.04251
  2 Ti    0.00012   -0.00113    3.28821
  3 O    -2.36407   -0.00055   -1.02880
  4 O     2.36375   -0.00056   -1.02875
  5 O    -0.00080   -0.00901    0.72405
  6 O    -0.00038    0.00000   -1.92478
  7 Ti    0.00228    0.01609    2.33757
  8 Ti    0.00018    0.09714   -0.49641
  9 O    -0.69099    0.00220   -0.06042
 10 O     0.68260    0.00581   -0.07115
 11 O    -0.01574    0.01184   -1.15900
 12 O    -0.00861   -0.08283    0.38062
 13 Ti   -0.00141    0.01822   -0.70803
 14 Ti   -0.00516   -0.02944   -0.77166
 15 O    -0.00057    0.01382    0.13906
 16 O    -0.00209   -0.00829    0.15529
 17 O    -0.00325    0.04529    1.22770
 18 O     0.00770    0.16528    0.98102
 19 Ti   -0.01245   -0.13044   -0.81150
 20 Ti    0.01356   -1.22695   -2.06771
 21 O    -0.35859    0.17603    0.36092
 22 O     0.34575    0.17701    0.37498
 23 O    -0.00069    0.35589    0.21101
 24 O     0.00002    0.00061    1.96442
 25 Ti    0.00000    0.00126   -3.02914
 26 Ti    0.00015   -0.00008    3.28498
 27 O    -2.36353    0.00074   -1.02822
 28 O     2.36320    0.00079   -1.02819
 29 O    -0.00126    0.00137    0.70806
 30 O    -0.00021    0.00588   -1.92114
 31 Ti    0.00248    0.01161    2.36928
 32 Ti   -0.00104   -0.05053   -0.52514
 33 O    -0.72976   -0.00459   -0.04048
 34 O     0.72318   -0.00643   -0.04896
 35 O    -0.01740    0.01327   -1.15210
 36 O    -0.00483    0.02861    0.43844
 37 Ti    0.00507    0.13013   -0.68392
 38 Ti   -0.00105    0.01608   -0.80036
 39 O    -0.04229    0.00422    0.13840
 40 O     0.05266   -0.00884    0.14165
 41 O    -0.00348    0.01487    0.60503
 42 O    -0.00692    0.01358    1.01617
 43 Ti   -0.00608   -0.51125   -1.05471
 44 Ti   -0.13035    0.03833   -2.07075
 45 O    -0.79131    1.13045    0.93060
 46 O     0.83306    1.19584    0.88526
 47 O     0.00112   -0.05849    0.67891
 48 O     0.00002    0.00001    1.96744
 49 Ti   -0.00007   -0.00151   -3.03197
 50 Ti    0.00013    0.00189    3.28611
 51 O    -2.36381   -0.00030   -1.02823
 52 O     2.36347   -0.00027   -1.02814
 53 O    -0.00146    0.01202    0.72073
 54 O    -0.00032   -0.00169   -1.92034
 55 Ti    0.00393   -0.02173    2.35678
 56 Ti   -0.00092   -0.04488   -0.59174
 57 O    -0.73367    0.01561   -0.02025
 58 O     0.72548    0.01383   -0.03286
 59 O    -0.01271    0.04235   -1.17248
 60 O     0.00449    0.03984    0.37850
 61 Ti   -0.00520   -0.14281   -0.62407
 62 Ti    0.00266    0.03224   -0.71891
 63 O    -0.00064   -0.01358    0.12465
 64 O    -0.00816   -0.00762    0.12705
 65 O     0.01356   -0.01851    1.12217
 66 O    -0.00252   -0.06687    0.96810
 67 Ti    0.01002    0.50612   -1.04447
 68 Ti    0.00349    1.02021   -1.31142
 69 O    -0.92091   -1.37669    0.84053
 70 O     0.85246   -1.29755    0.84736
 71 O     0.02398   -0.28013    0.14127
 72 O     1.05356   -0.13652    1.13630
 73 N    -1.13473    0.10684   -1.39293
 74 O     0.19767    0.01437   -0.09842
 75 N    -0.06000    0.22142    0.08939

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.231852    2.685213   26.138543    ( 0.0000,  0.0000,  0.0000)
  73 N      2.351590    2.956758   25.413207    ( 0.0000,  0.0000,  0.0000)
  74 O      3.622657    5.193230   24.779809    ( 0.0000,  0.0000,  0.0000)
  75 N      3.135507    4.355134   24.078753    ( 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  18:50:12  -1.59   +inf  -625.471948    36     1      
iter:   2  18:53:31  -1.52  -1.92  -623.748892    34     1      
iter:   3  18:56:51  -2.21  -2.05  -620.814594    4      1      
iter:   4  19:00:09  -2.59  -2.49  -620.550267    3      1      
iter:   5  19:03:28  -2.49  -2.68  -620.400213    4      1      
iter:   6  19:06:47  -3.30  -2.82  -620.475005    3      1      
iter:   7  19:10:06  -3.42  -2.91  -620.452825    2      1      
iter:   8  19:13:25  -3.05  -3.01  -620.424295    3      1      
iter:   9  19:16:43  -3.36  -3.28  -620.428691    3      1      
iter:  10  19:20:02  -3.44  -3.30  -620.408655    3      1      
iter:  11  19:23:21  -3.73  -3.53  -620.420524    3      1      
iter:  12  19:26:40  -4.09  -3.48  -620.415379    2      1      
iter:  13  19:29:58  -4.28  -3.60  -620.411288    2      1      
iter:  14  19:33:17  -4.48  -3.89  -620.409929    3      1      
iter:  15  19:36:36  -4.88  -4.06  -620.410944    2      1      
iter:  16  19:39:54  -5.01  -4.13  -620.410860    2      1      
iter:  17  19:43:13  -5.43  -4.26  -620.411546    2      1      
iter:  18  19:46:32  -5.41  -4.30  -620.409865    2      1      
iter:  19  19:49:51  -5.76  -4.51  -620.410614    2      1      
iter:  20  19:53:10  -5.97  -4.68  -620.410768    2      1      
iter:  21  19:56:28  -6.12  -4.77  -620.410864    2      1      
iter:  22  19:59:47  -6.26  -4.82  -620.410652    2      1      
iter:  23  20:03:05  -6.49  -4.93  -620.410914    2      1      
iter:  24  20:06:19  -6.63  -5.12  -620.410835    2      1      
iter:  25  20:09:33  -6.83  -5.24  -620.410857    2      1      
iter:  26  20:12:46  -6.97  -5.26  -620.410851    1      1      
iter:  27  20:16:01  -7.05  -5.26  -620.410820    2      1      
iter:  28  20:19:19  -7.38  -5.16  -620.410883    2      1      
iter:  29  20:22:32  -7.51  -5.34  -620.410856    2      1      

Converged after 29 iterations.

Dipole moment: (-36.920925, -37.009329, 0.938954) |e|*Ang

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

Kinetic:       +659.142123
Potential:     -820.036978
External:        +0.000000
XC:            -491.498130
Entropy (-ST):   -0.362516
Local:          +32.163386
--------------------------
Free energy:   -620.592114
Extrapolated:  -620.410856

Fermi level: -5.86971

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.06421    0.19442
  0   298     -5.95483    0.15574
  0   299     -5.76872    0.05934
  0   300     -5.45723    0.00354

  1   297     -6.12147    0.41128
  1   298     -6.01499    0.36019
  1   299     -5.76638    0.11664
  1   300     -5.45469    0.00690



Forces in eV/Ang:
  0 O    -0.00005   -0.00013    1.96949
  1 Ti   -0.00005   -0.00026   -3.04340
  2 Ti    0.00012   -0.00115    3.28463
  3 O    -2.36331   -0.00054   -1.02782
  4 O     2.36299   -0.00055   -1.02777
  5 O    -0.00080   -0.00899    0.72382
  6 O    -0.00038   -0.00001   -1.92539
  7 Ti    0.00228    0.01608    2.33844
  8 Ti    0.00019    0.09701   -0.49064
  9 O    -0.69051    0.00221   -0.06176
 10 O     0.68212    0.00582   -0.07247
 11 O    -0.01573    0.01181   -1.16289
 12 O    -0.00860   -0.08165    0.37386
 13 Ti   -0.00149    0.01875   -0.69912
 14 Ti   -0.00521   -0.03018   -0.75560
 15 O     0.00137    0.01366    0.13542
 16 O    -0.00404   -0.00847    0.15168
 17 O    -0.00314    0.04712    1.21776
 18 O     0.00762    0.16595    0.96401
 19 Ti   -0.01214   -0.11938   -0.78188
 20 Ti    0.01154   -1.24222   -2.04114
 21 O    -0.36445    0.17284    0.34979
 22 O     0.35175    0.17390    0.36344
 23 O    -0.00201    0.36042    0.18091
 24 O     0.00002    0.00061    1.96686
 25 Ti    0.00000    0.00120   -3.03013
 26 Ti    0.00015   -0.00008    3.28141
 27 O    -2.36275    0.00074   -1.02726
 28 O     2.36241    0.00078   -1.02723
 29 O    -0.00126    0.00135    0.70786
 30 O    -0.00021    0.00587   -1.92178
 31 Ti    0.00248    0.01159    2.37006
 32 Ti   -0.00103   -0.05044   -0.51966
 33 O    -0.72926   -0.00455   -0.04188
 34 O     0.72268   -0.00640   -0.05036
 35 O    -0.01740    0.01330   -1.15580
 36 O    -0.00481    0.02864    0.43291
 37 Ti    0.00499    0.12370   -0.67927
 38 Ti   -0.00111    0.01547   -0.78636
 39 O    -0.04009    0.00511    0.13514
 40 O     0.05045   -0.00793    0.13845
 41 O    -0.00356    0.01572    0.60741
 42 O    -0.00688    0.01448    1.00087
 43 Ti   -0.00474   -0.52557   -1.02278
 44 Ti   -0.13067    0.02981   -2.11040
 45 O    -0.80332    1.14936    0.92940
 46 O     0.84410    1.21216    0.88119
 47 O     0.00069   -0.05185    0.66547
 48 O     0.00002    0.00001    1.96992
 49 Ti   -0.00007   -0.00145   -3.03296
 50 Ti    0.00013    0.00191    3.28254
 51 O    -2.36303   -0.00030   -1.02727
 52 O     2.36269   -0.00027   -1.02718
 53 O    -0.00146    0.01201    0.72051
 54 O    -0.00032   -0.00167   -1.92097
 55 Ti    0.00392   -0.02170    2.35759
 56 Ti   -0.00092   -0.04482   -0.58601
 57 O    -0.73322    0.01556   -0.02164
 58 O     0.72502    0.01378   -0.03424
 59 O    -0.01270    0.04224   -1.17630
 60 O     0.00451    0.03871    0.37196
 61 Ti   -0.00516   -0.13791   -0.61975
 62 Ti    0.00255    0.03299   -0.70375
 63 O     0.00173   -0.01397    0.12143
 64 O    -0.01052   -0.00796    0.12378
 65 O     0.01348   -0.02041    1.11363
 66 O    -0.00236   -0.06990    0.95211
 67 Ti    0.00821    0.50949   -1.02134
 68 Ti    0.00481    1.04340   -1.29897
 69 O    -0.93079   -1.38992    0.84031
 70 O     0.86406   -1.31393    0.84843
 71 O     0.02401   -0.29021    0.12584
 72 O    -1.80379    0.71738   -1.22520
 73 N     1.80258   -0.78446    0.91703
 74 O     0.15811   -0.07169   -0.18066
 75 N    -0.08120    0.27616    0.26080

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.222938    2.689097   26.132889    ( 0.0000,  0.0000,  0.0000)
  73 N      2.360826    2.950965   25.413916    ( 0.0000,  0.0000,  0.0000)
  74 O      3.624229    5.192433   24.778257    ( 0.0000,  0.0000,  0.0000)
  75 N      3.134866    4.357369   24.080535    ( 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  21:29:09  -2.58   +inf  -621.004500    3      1      
iter:   2  21:32:27  -2.96  -2.60  -620.509226    4      1      
iter:   3  21:35:47  -3.41  -2.86  -620.522914    4      1      
iter:   4  21:39:53  -3.21  -3.08  -620.416950    4      1      
iter:   5  21:43:11  -3.73  -2.74  -620.466641    3      1      
iter:   6  21:47:07  -3.93  -3.39  -620.476797    2      1      
iter:   7  21:50:27  -4.42  -3.32  -620.456867    3      1      
iter:   8  21:53:45  -4.10  -3.62  -620.446240    3      1      
iter:   9  21:57:04  -4.24  -3.82  -620.453032    2      1      
iter:  10  22:00:23  -4.48  -3.78  -620.443932    3      1      
iter:  11  22:03:42  -5.00  -3.99  -620.445330    2      1      
iter:  12  22:07:01  -5.59  -4.17  -620.446279    2      1      
iter:  13  22:10:19  -5.50  -4.28  -620.445715    2      1      
iter:  14  22:13:38  -5.71  -4.49  -620.446439    2      1      
iter:  15  22:16:57  -6.28  -4.57  -620.446282    2      1      
iter:  16  22:20:16  -6.24  -4.75  -620.445983    2      1      
iter:  17  22:23:34  -6.63  -4.90  -620.446290    2      1      
iter:  18  22:26:51  -6.94  -4.92  -620.446230    2      1      
iter:  19  22:30:04  -6.94  -5.05  -620.446269    2      1      
iter:  20  22:33:19  -7.39  -5.20  -620.446138    2      1      
iter:  21  22:36:32  -7.63  -5.41  -620.446167    2      1      

Converged after 21 iterations.

Dipole moment: (-36.924248, -37.035132, 1.012069) |e|*Ang

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

Kinetic:       +661.709140
Potential:     -822.056057
External:        +0.000000
XC:            -492.085351
Entropy (-ST):   -0.358805
Local:          +32.165503
--------------------------
Free energy:   -620.625570
Extrapolated:  -620.446167

Fermi level: -5.80171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.99695    0.19460
  0   298     -5.88878    0.15664
  0   299     -5.70055    0.05926
  0   300     -5.37217    0.00299

  1   297     -6.05415    0.41148
  1   298     -5.94859    0.36128
  1   299     -5.69810    0.11640
  1   300     -5.36964    0.00583



Forces in eV/Ang:
  0 O    -0.00004   -0.00012    1.96886
  1 Ti   -0.00005   -0.00026   -3.04357
  2 Ti    0.00012   -0.00115    3.28680
  3 O    -2.36414   -0.00055   -1.02791
  4 O     2.36382   -0.00056   -1.02786
  5 O    -0.00080   -0.00899    0.72396
  6 O    -0.00038    0.00002   -1.92552
  7 Ti    0.00228    0.01610    2.33783
  8 Ti    0.00018    0.09699   -0.49459
  9 O    -0.69098    0.00220   -0.06135
 10 O     0.68258    0.00581   -0.07207
 11 O    -0.01573    0.01184   -1.16083
 12 O    -0.00862   -0.08256    0.37838
 13 Ti   -0.00146    0.01873   -0.70610
 14 Ti   -0.00515   -0.02981   -0.76630
 15 O     0.00043    0.01369    0.13764
 16 O    -0.00311   -0.00843    0.15389
 17 O    -0.00322    0.04613    1.22591
 18 O     0.00766    0.16613    0.97522
 19 Ti   -0.01212   -0.12274   -0.79766
 20 Ti    0.01229   -1.23815   -2.05640
 21 O    -0.36222    0.17394    0.35492
 22 O     0.34954    0.17491    0.36860
 23 O    -0.00224    0.35898    0.19473
 24 O     0.00002    0.00061    1.96623
 25 Ti   -0.00000    0.00121   -3.03024
 26 Ti    0.00015   -0.00008    3.28355
 27 O    -2.36360    0.00075   -1.02734
 28 O     2.36326    0.00079   -1.02731
 29 O    -0.00126    0.00137    0.70803
 30 O    -0.00022    0.00587   -1.92186
 31 Ti    0.00248    0.01154    2.36943
 32 Ti   -0.00104   -0.05047   -0.52362
 33 O    -0.72971   -0.00453   -0.04149
 34 O     0.72314   -0.00638   -0.04997
 35 O    -0.01741    0.01330   -1.15380
 36 O    -0.00484    0.02870    0.43713
 37 Ti    0.00505    0.12727   -0.68371
 38 Ti   -0.00106    0.01577   -0.79633
 39 O    -0.04114    0.00475    0.13713
 40 O     0.05152   -0.00830    0.14041
 41 O    -0.00356    0.01537    0.60791
 42 O    -0.00685    0.01435    1.01173
 43 Ti   -0.00516   -0.52200   -1.04002
 44 Ti   -0.13618    0.03360   -2.10162
 45 O    -0.79868    1.14309    0.93252
 46 O     0.84023    1.20732    0.88434
 47 O    -0.00033   -0.05380    0.67545
 48 O     0.00002   -0.00000    1.96927
 49 Ti   -0.00007   -0.00146   -3.03307
 50 Ti    0.00013    0.00191    3.28470
 51 O    -2.36388   -0.00030   -1.02734
 52 O     2.36354   -0.00027   -1.02726
 53 O    -0.00146    0.01200    0.72065
 54 O    -0.00033   -0.00171   -1.92109
 55 Ti    0.00392   -0.02166    2.35695
 56 Ti   -0.00093   -0.04478   -0.58995
 57 O    -0.73366    0.01554   -0.02123
 58 O     0.72546    0.01376   -0.03384
 59 O    -0.01271    0.04228   -1.17423
 60 O     0.00450    0.03945    0.37642
 61 Ti   -0.00516   -0.14100   -0.62447
 62 Ti    0.00264    0.03270   -0.71426
 63 O     0.00059   -0.01379    0.12340
 64 O    -0.00937   -0.00782    0.12576
 65 O     0.01349   -0.01947    1.12135
 66 O    -0.00244   -0.06905    0.96306
 67 Ti    0.00911    0.50900   -1.03594
 68 Ti    0.00413    1.03688   -1.30945
 69 O    -0.92710   -1.38587    0.84305
 70 O     0.85978   -1.30851    0.84954
 71 O     0.02382   -0.28765    0.13505
 72 O    -0.61058    0.37135   -0.23036
 73 N     0.53310   -0.39800   -0.05558
 74 O     0.28122    0.13496    0.02095
 75 N    -0.18320    0.08788    0.03739

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.213027    2.695717   26.130022    ( 0.0000,  0.0000,  0.0000)
  73 N      2.369172    2.944112   25.411922    ( 0.0000,  0.0000,  0.0000)
  74 O      3.629365    5.194807   24.778380    ( 0.0000,  0.0000,  0.0000)
  75 N      3.131634    4.359346   24.081496    ( 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  23:18:16  -2.64   +inf  -620.794927    4      1      
iter:   2  23:21:35  -2.94  -2.70  -620.500139    4      1      
iter:   3  23:24:54  -3.48  -2.64  -620.522916    3      1      
iter:   4  23:28:14  -3.30  -3.13  -620.421876    4      1      
iter:   5  23:31:32  -3.84  -2.86  -620.464391    4      1      
iter:   6  23:34:52  -4.04  -3.48  -620.462970    3      1      
iter:   7  23:38:11  -4.07  -3.62  -620.462025    3      1      
iter:   8  23:41:30  -4.07  -3.70  -620.459031    3      1      
iter:   9  23:44:49  -4.28  -3.77  -620.453415    3      1      
iter:  10  23:48:08  -4.56  -4.13  -620.451716    2      1      
iter:  11  23:51:27  -5.04  -4.21  -620.451990    2      1      
iter:  12  23:54:46  -5.26  -4.26  -620.452519    2      1      
iter:  13  23:58:05  -5.32  -4.45  -620.453318    2      1      
iter:  14  00:01:23  -5.74  -4.58  -620.452227    2      1      
iter:  15  00:04:42  -5.88  -4.54  -620.452622    2      1      
iter:  16  00:08:01  -5.72  -4.70  -620.452945    2      1      
iter:  17  00:11:19  -6.05  -4.71  -620.452959    2      1      
iter:  18  00:14:38  -6.25  -4.91  -620.452977    2      1      
iter:  19  00:17:57  -6.61  -5.03  -620.452802    2      1      
iter:  20  00:21:15  -6.84  -5.16  -620.452945    2      1      
iter:  21  00:24:34  -7.00  -5.40  -620.452882    2      1      
iter:  22  00:27:53  -7.21  -5.45  -620.452925    1      1      
iter:  23  00:31:09  -7.37  -5.50  -620.452943    2      1      
iter:  24  00:34:22  -7.58  -5.57  -620.452951    2      1      

Converged after 24 iterations.

Dipole moment: (-36.929728, -37.062484, 1.065562) |e|*Ang

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

Kinetic:       +663.448151
Potential:     -823.421565
External:        +0.000000
XC:            -492.467205
Entropy (-ST):   -0.355947
Local:          +32.165641
--------------------------
Free energy:   -620.630924
Extrapolated:  -620.452951

Fermi level: -5.75188

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.94764    0.19473
  0   298     -5.83940    0.15685
  0   299     -5.65193    0.05979
  0   300     -5.29682    0.00232

  1   297     -6.00479    0.41162
  1   298     -5.89921    0.36158
  1   299     -5.64944    0.11740
  1   300     -5.29429    0.00453



Forces in eV/Ang:
  0 O    -0.00004   -0.00014    1.96838
  1 Ti   -0.00005   -0.00025   -3.04313
  2 Ti    0.00012   -0.00113    3.28853
  3 O    -2.36470   -0.00055   -1.02835
  4 O     2.36438   -0.00056   -1.02830
  5 O    -0.00080   -0.00900    0.72369
  6 O    -0.00038    0.00001   -1.92588
  7 Ti    0.00228    0.01611    2.33808
  8 Ti    0.00017    0.09705   -0.49500
  9 O    -0.69111    0.00219   -0.06131
 10 O     0.68271    0.00581   -0.07204
 11 O    -0.01573    0.01182   -1.16049
 12 O    -0.00862   -0.08289    0.37915
 13 Ti   -0.00147    0.01838   -0.70711
 14 Ti   -0.00516   -0.02957   -0.76887
 15 O     0.00007    0.01376    0.13809
 16 O    -0.00277   -0.00836    0.15437
 17 O    -0.00330    0.04549    1.22735
 18 O     0.00774    0.16559    0.97927
 19 Ti   -0.01210   -0.12693   -0.80637
 20 Ti    0.01315   -1.23253   -2.06402
 21 O    -0.36042    0.17538    0.35802
 22 O     0.34771    0.17627    0.37174
 23 O    -0.00211    0.35717    0.20311
 24 O     0.00002    0.00061    1.96578
 25 Ti    0.00000    0.00124   -3.02976
 26 Ti    0.00015   -0.00009    3.28532
 27 O    -2.36416    0.00075   -1.02776
 28 O     2.36383    0.00079   -1.02773
 29 O    -0.00126    0.00137    0.70772
 30 O    -0.00022    0.00588   -1.92223
 31 Ti    0.00248    0.01167    2.36975
 32 Ti   -0.00105   -0.05051   -0.52384
 33 O    -0.72983   -0.00455   -0.04146
 34 O     0.72325   -0.00640   -0.04994
 35 O    -0.01740    0.01329   -1.15353
 36 O    -0.00484    0.02863    0.43746
 37 Ti    0.00514    0.12899   -0.68372
 38 Ti   -0.00107    0.01586   -0.79827
 39 O    -0.04162    0.00451    0.13748
 40 O     0.05200   -0.00853    0.14079
 41 O    -0.00356    0.01505    0.60652
 42 O    -0.00683    0.01386    1.01490
 43 Ti   -0.00577   -0.51611   -1.04888
 44 Ti   -0.14232    0.04377   -2.06479
 45 O    -0.79544    1.13669    0.93305
 46 O     0.83769    1.20268    0.88541
 47 O    -0.00035   -0.05684    0.67668
 48 O     0.00002    0.00001    1.96880
 49 Ti   -0.00007   -0.00150   -3.03260
 50 Ti    0.00013    0.00189    3.28642
 51 O    -2.36444   -0.00030   -1.02777
 52 O     2.36410   -0.00027   -1.02768
 53 O    -0.00146    0.01201    0.72038
 54 O    -0.00032   -0.00170   -1.92145
 55 Ti    0.00393   -0.02181    2.35726
 56 Ti   -0.00093   -0.04481   -0.59036
 57 O    -0.73377    0.01557   -0.02121
 58 O     0.72558    0.01379   -0.03382
 59 O    -0.01271    0.04232   -1.17395
 60 O     0.00449    0.03980    0.37712
 61 Ti   -0.00513   -0.14216   -0.62417
 62 Ti    0.00267    0.03247   -0.71659
 63 O     0.00007   -0.01367    0.12373
 64 O    -0.00886   -0.00770    0.12613
 65 O     0.01348   -0.01876    1.12191
 66 O    -0.00244   -0.06775    0.96673
 67 Ti    0.00930    0.50748   -1.04120
 68 Ti    0.00403    1.02710   -1.31100
 69 O    -0.92392   -1.38108    0.84021
 70 O     0.85618   -1.30352    0.84601
 71 O     0.02402   -0.28333    0.13833
 72 O     0.60545    0.02331    0.74132
 73 N    -0.63440   -0.04735   -1.01854
 74 O     0.20179    0.00089   -0.05947
 75 N    -0.08621    0.20310    0.05612

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.213739    2.694941   26.131274    ( 0.0000,  0.0000,  0.0000)
  73 N      2.369592    2.946422   25.411032    ( 0.0000,  0.0000,  0.0000)
  74 O      3.628579    5.192971   24.779202    ( 0.0000,  0.0000,  0.0000)
  75 N      3.130897    4.360347   24.080432    ( 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  01:22:55  -4.05   +inf  -620.441227    3      1      
iter:   2  01:26:14  -4.31  -3.40  -620.483830    3      1      
iter:   3  01:29:34  -4.68  -3.38  -620.444543    2      1      
iter:   4  01:32:53  -5.26  -3.74  -620.456030    2      1      
iter:   5  01:36:12  -5.52  -4.23  -620.453485    2      1      
iter:   6  01:39:31  -5.45  -4.47  -620.454317    2      1      
iter:   7  01:42:50  -5.77  -4.60  -620.453277    2      1      
iter:   8  01:46:09  -6.08  -4.57  -620.454248    2      1      
iter:   9  01:49:28  -6.64  -5.01  -620.454320    2      1      
iter:  10  01:52:47  -6.72  -5.07  -620.454298    1      1      
iter:  11  01:56:05  -7.07  -5.32  -620.454274    2      1      
iter:  12  01:59:24  -7.45  -5.41  -620.454233    2      1      

Converged after 12 iterations.

Dipole moment: (-36.928721, -37.058319, 1.057568) |e|*Ang

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

Kinetic:       +663.274595
Potential:     -823.282428
External:        +0.000000
XC:            -492.432950
Entropy (-ST):   -0.356419
Local:          +32.164760
--------------------------
Free energy:   -620.632443
Extrapolated:  -620.454233

Fermi level: -5.75938

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.95499    0.19469
  0   298     -5.84671    0.15676
  0   299     -5.65955    0.05984
  0   300     -5.30565    0.00235

  1   297     -6.01214    0.41158
  1   298     -5.90653    0.36146
  1   299     -5.65706    0.11751
  1   300     -5.30310    0.00459



Forces in eV/Ang:
  0 O    -0.00004   -0.00014    1.96811
  1 Ti   -0.00005   -0.00025   -3.04326
  2 Ti    0.00012   -0.00117    3.28823
  3 O    -2.36464   -0.00055   -1.02850
  4 O     2.36433   -0.00056   -1.02844
  5 O    -0.00080   -0.00901    0.72365
  6 O    -0.00038   -0.00001   -1.92590
  7 Ti    0.00228    0.01609    2.33813
  8 Ti    0.00017    0.09694   -0.49449
  9 O    -0.69102    0.00219   -0.06129
 10 O     0.68263    0.00580   -0.07202
 11 O    -0.01573    0.01178   -1.16061
 12 O    -0.00861   -0.08280    0.37868
 13 Ti   -0.00148    0.01844   -0.70655
 14 Ti   -0.00516   -0.02965   -0.76813
 15 O     0.00003    0.01371    0.13786
 16 O    -0.00273   -0.00841    0.15414
 17 O    -0.00328    0.04556    1.22644
 18 O     0.00773    0.16558    0.97805
 19 Ti   -0.01204   -0.12630   -0.80448
 20 Ti    0.01305   -1.23286   -2.06231
 21 O    -0.36067    0.17507    0.35777
 22 O     0.34793    0.17593    0.37150
 23 O    -0.00200    0.35730    0.20179
 24 O     0.00002    0.00061    1.96551
 25 Ti    0.00000    0.00119   -3.02994
 26 Ti    0.00015   -0.00008    3.28496
 27 O    -2.36411    0.00074   -1.02793
 28 O     2.36377    0.00078   -1.02790
 29 O    -0.00126    0.00137    0.70765
 30 O    -0.00021    0.00588   -1.92225
 31 Ti    0.00248    0.01147    2.36970
 32 Ti   -0.00105   -0.05048   -0.52335
 33 O    -0.72977   -0.00459   -0.04148
 34 O     0.72319   -0.00643   -0.04997
 35 O    -0.01740    0.01330   -1.15374
 36 O    -0.00484    0.02864    0.43709
 37 Ti    0.00515    0.12875   -0.68315
 38 Ti   -0.00108    0.01592   -0.79731
 39 O    -0.04162    0.00456    0.13735
 40 O     0.05199   -0.00849    0.14067
 41 O    -0.00352    0.01522    0.60613
 42 O    -0.00685    0.01411    1.01404
 43 Ti   -0.00561   -0.51665   -1.04686
 44 Ti   -0.14352    0.04504   -2.07500
 45 O    -0.79555    1.13706    0.93389
 46 O     0.83776    1.20304    0.88569
 47 O    -0.00044   -0.05624    0.67660
 48 O     0.00002    0.00001    1.96854
 49 Ti   -0.00007   -0.00146   -3.03278
 50 Ti    0.00013    0.00193    3.28612
 51 O    -2.36439   -0.00029   -1.02794
 52 O     2.36404   -0.00027   -1.02785
 53 O    -0.00146    0.01202    0.72034
 54 O    -0.00032   -0.00168   -1.92146
 55 Ti    0.00393   -0.02159    2.35724
 56 Ti   -0.00093   -0.04473   -0.58985
 57 O    -0.73372    0.01561   -0.02122
 58 O     0.72552    0.01383   -0.03383
 59 O    -0.01271    0.04235   -1.17403
 60 O     0.00450    0.03970    0.37670
 61 Ti   -0.00512   -0.14204   -0.62362
 62 Ti    0.00267    0.03246   -0.71587
 63 O     0.00009   -0.01365    0.12366
 64 O    -0.00888   -0.00767    0.12607
 65 O     0.01348   -0.01900    1.12135
 66 O    -0.00245   -0.06804    0.96571
 67 Ti    0.00953    0.50740   -1.03995
 68 Ti    0.00390    1.02807   -1.30997
 69 O    -0.92441   -1.38177    0.84103
 70 O     0.85637   -1.30382    0.84624
 71 O     0.02407   -0.28396    0.13789
 72 O     0.45211    0.08231    0.59481
 73 N    -0.49388   -0.12205   -0.87962
 74 O     0.23061    0.05926   -0.03978
 75 N    -0.09563    0.15700    0.05378

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.215578    2.692531   26.132670    ( 0.0000,  0.0000,  0.0000)
  73 N      2.370747    2.951519   25.410455    ( 0.0000,  0.0000,  0.0000)
  74 O      3.626010    5.188718   24.780892    ( 0.0000,  0.0000,  0.0000)
  75 N      3.130022    4.361856   24.078013    ( 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  -3.45   +inf  -620.452832    3      1      
iter:   2  02:50:59  -3.87  -3.26  -620.467290    3      1      
iter:   3  02:54:20  -4.25  -3.58  -620.435727    2      1      
iter:   4  02:57:39  -4.67  -3.45  -620.456222    2      1      
iter:   5  03:00:58  -4.93  -3.99  -620.453007    2      1      
iter:   6  03:04:17  -4.89  -4.28  -620.452048    2      1      
iter:   7  03:07:36  -5.30  -4.28  -620.451748    2      1      
iter:   8  03:10:55  -5.55  -4.53  -620.452619    2      1      
iter:   9  03:14:14  -6.00  -4.77  -620.452681    2      1      
iter:  10  03:17:33  -6.33  -4.86  -620.452939    2      1      
iter:  11  03:20:52  -6.66  -5.03  -620.452844    2      1      
iter:  12  03:24:11  -6.98  -5.12  -620.452919    2      1      
iter:  13  03:27:30  -7.21  -5.24  -620.452879    1      1      
iter:  14  03:30:49  -7.32  -5.36  -620.452800    1      1      
iter:  15  03:34:09  -7.50  -5.59  -620.452757    2      1      

Converged after 15 iterations.

Dipole moment: (-36.926694, -37.051486, 1.047123) |e|*Ang

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

Kinetic:       +663.148840
Potential:     -823.179820
External:        +0.000000
XC:            -492.410061
Entropy (-ST):   -0.357212
Local:          +32.166890
--------------------------
Free energy:   -620.631363
Extrapolated:  -620.452757

Fermi level: -5.76910

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.96459    0.19466
  0   298     -5.85624    0.15668
  0   299     -5.66912    0.05978
  0   300     -5.32007    0.00247

  1   297     -6.02176    0.41155
  1   298     -5.91607    0.36134
  1   299     -5.66662    0.11738
  1   300     -5.31750    0.00481



Forces in eV/Ang:
  0 O    -0.00004   -0.00014    1.96829
  1 Ti   -0.00005   -0.00025   -3.04327
  2 Ti    0.00012   -0.00114    3.28790
  3 O    -2.36456   -0.00055   -1.02848
  4 O     2.36424   -0.00056   -1.02843
  5 O    -0.00080   -0.00899    0.72356
  6 O    -0.00038    0.00001   -1.92585
  7 Ti    0.00229    0.01611    2.33785
  8 Ti    0.00017    0.09701   -0.49450
  9 O    -0.69101    0.00219   -0.06139
 10 O     0.68262    0.00580   -0.07212
 11 O    -0.01573    0.01183   -1.16087
 12 O    -0.00861   -0.08280    0.37820
 13 Ti   -0.00149    0.01868   -0.70613
 14 Ti   -0.00516   -0.02954   -0.76718
 15 O     0.00017    0.01368    0.13766
 16 O    -0.00288   -0.00844    0.15394
 17 O    -0.00325    0.04562    1.22560
 18 O     0.00773    0.16553    0.97707
 19 Ti   -0.01194   -0.12474   -0.80329
 20 Ti    0.01290   -1.23256   -2.06078
 21 O    -0.36084    0.17473    0.35712
 22 O     0.34816    0.17564    0.37089
 23 O    -0.00180    0.35734    0.19989
 24 O     0.00002    0.00061    1.96569
 25 Ti    0.00000    0.00122   -3.02991
 26 Ti    0.00015   -0.00008    3.28467
 27 O    -2.36402    0.00075   -1.02790
 28 O     2.36369    0.00079   -1.02787
 29 O    -0.00126    0.00138    0.70759
 30 O    -0.00021    0.00588   -1.92220
 31 Ti    0.00248    0.01159    2.36949
 32 Ti   -0.00106   -0.05050   -0.52336
 33 O    -0.72972   -0.00454   -0.04155
 34 O     0.72315   -0.00640   -0.05004
 35 O    -0.01740    0.01330   -1.15397
 36 O    -0.00485    0.02865    0.43658
 37 Ti    0.00515    0.12855   -0.68254
 38 Ti   -0.00108    0.01576   -0.79669
 39 O    -0.04153    0.00462    0.13718
 40 O     0.05190   -0.00842    0.14053
 41 O    -0.00345    0.01538    0.60614
 42 O    -0.00690    0.01427    1.01320
 43 Ti   -0.00539   -0.51850   -1.04593
 44 Ti   -0.14519    0.04637   -2.09938
 45 O    -0.79499    1.13677    0.93427
 46 O     0.83728    1.20281    0.88536
 47 O    -0.00071   -0.05543    0.67715
 48 O     0.00002    0.00001    1.96872
 49 Ti   -0.00007   -0.00149   -3.03275
 50 Ti    0.00013    0.00190    3.28579
 51 O    -2.36430   -0.00030   -1.02791
 52 O     2.36396   -0.00027   -1.02782
 53 O    -0.00146    0.01200    0.72026
 54 O    -0.00032   -0.00171   -1.92142
 55 Ti    0.00393   -0.02173    2.35700
 56 Ti   -0.00094   -0.04479   -0.58990
 57 O    -0.73367    0.01557   -0.02130
 58 O     0.72547    0.01379   -0.03391
 59 O    -0.01271    0.04230   -1.17430
 60 O     0.00450    0.03970    0.37627
 61 Ti   -0.00512   -0.14213   -0.62340
 62 Ti    0.00267    0.03250   -0.71522
 63 O     0.00022   -0.01368    0.12348
 64 O    -0.00901   -0.00770    0.12592
 65 O     0.01352   -0.01923    1.12099
 66 O    -0.00248   -0.06827    0.96486
 67 Ti    0.01014    0.50771   -1.03998
 68 Ti    0.00346    1.02955   -1.30983
 69 O    -0.92514   -1.38271    0.84263
 70 O     0.85609   -1.30333    0.84638
 71 O     0.02407   -0.28484    0.13770
 72 O     0.21353    0.17686    0.36157
 73 N    -0.28647   -0.24834   -0.67007
 74 O     0.31036    0.20700    0.03923
 75 N    -0.13987    0.03837    0.01840

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.214947    2.691538   26.131934    ( 0.0000,  0.0000,  0.0000)
  73 N      2.373991    2.954287   25.410639    ( 0.0000,  0.0000,  0.0000)
  74 O      3.624742    5.186058   24.782953    ( 0.0000,  0.0000,  0.0000)
  75 N      3.128682    4.362524   24.075601    ( 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  04:37:26  -3.76   +inf  -620.498176    3      1      
iter:   2  04:40:45  -3.92  -3.20  -620.419770    3      1      
iter:   3  04:44:04  -4.46  -3.06  -620.455096    2      1      
iter:   4  04:47:23  -4.81  -3.92  -620.445803    3      1      
iter:   5  04:50:42  -5.28  -3.99  -620.449892    3      1      
iter:   6  04:54:01  -5.31  -4.30  -620.448578    2      1      
iter:   7  04:57:21  -5.39  -4.42  -620.449939    2      1      
iter:   8  05:00:40  -5.71  -4.40  -620.448592    2      1      
iter:   9  05:03:59  -6.19  -4.66  -620.449081    2      1      
iter:  10  05:07:18  -6.55  -4.81  -620.448927    2      1      
iter:  11  05:10:37  -6.75  -4.95  -620.449313    2      1      
iter:  12  05:13:56  -7.07  -5.13  -620.449131    2      1      
iter:  13  05:17:15  -7.46  -5.23  -620.449153    2      1      

Converged after 13 iterations.

Dipole moment: (-36.927235, -37.056398, 1.054760) |e|*Ang

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

Kinetic:       +663.494460
Potential:     -823.448970
External:        +0.000000
XC:            -492.485859
Entropy (-ST):   -0.357251
Local:          +32.169841
--------------------------
Free energy:   -620.627779
Extrapolated:  -620.449153

Fermi level: -5.76198

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.95757    0.19469
  0   298     -5.84897    0.15661
  0   299     -5.66204    0.05979
  0   300     -5.31163    0.00243

  1   297     -6.01474    0.41158
  1   298     -5.90887    0.36128
  1   299     -5.65952    0.11739
  1   300     -5.30907    0.00474



Forces in eV/Ang:
  0 O    -0.00005   -0.00013    1.96773
  1 Ti   -0.00005   -0.00024   -3.04351
  2 Ti    0.00012   -0.00114    3.28792
  3 O    -2.36457   -0.00054   -1.02860
  4 O     2.36425   -0.00056   -1.02855
  5 O    -0.00080   -0.00898    0.72328
  6 O    -0.00038    0.00002   -1.92588
  7 Ti    0.00229    0.01611    2.33804
  8 Ti    0.00016    0.09700   -0.49404
  9 O    -0.69085    0.00219   -0.06145
 10 O     0.68246    0.00580   -0.07218
 11 O    -0.01572    0.01182   -1.16124
 12 O    -0.00860   -0.08277    0.37720
 13 Ti   -0.00151    0.01865   -0.70515
 14 Ti   -0.00513   -0.02948   -0.76667
 15 O     0.00028    0.01365    0.13746
 16 O    -0.00300   -0.00847    0.15376
 17 O    -0.00323    0.04541    1.22414
 18 O     0.00775    0.16529    0.97625
 19 Ti   -0.01201   -0.12543   -0.80309
 20 Ti    0.01310   -1.23027   -2.05965
 21 O    -0.36058    0.17500    0.35827
 22 O     0.34796    0.17590    0.37206
 23 O    -0.00170    0.35682    0.20269
 24 O     0.00001    0.00061    1.96515
 25 Ti    0.00000    0.00125   -3.03013
 26 Ti    0.00015   -0.00008    3.28470
 27 O    -2.36403    0.00075   -1.02802
 28 O     2.36369    0.00079   -1.02799
 29 O    -0.00126    0.00137    0.70727
 30 O    -0.00021    0.00587   -1.92223
 31 Ti    0.00249    0.01161    2.36969
 32 Ti   -0.00107   -0.05049   -0.52282
 33 O    -0.72956   -0.00456   -0.04161
 34 O     0.72298   -0.00641   -0.05010
 35 O    -0.01739    0.01330   -1.15431
 36 O    -0.00485    0.02864    0.43540
 37 Ti    0.00514    0.12835   -0.68161
 38 Ti   -0.00105    0.01569   -0.79621
 39 O    -0.04158    0.00464    0.13699
 40 O     0.05196   -0.00841    0.14035
 41 O    -0.00347    0.01539    0.60468
 42 O    -0.00691    0.01418    1.01226
 43 Ti   -0.00560   -0.51713   -1.04545
 44 Ti   -0.14666    0.04995   -2.10486
 45 O    -0.79380    1.13382    0.93490
 46 O     0.83635    1.20037    0.88509
 47 O    -0.00109   -0.05616    0.67755
 48 O     0.00002    0.00000    1.96816
 49 Ti   -0.00007   -0.00152   -3.03298
 50 Ti    0.00013    0.00190    3.28582
 51 O    -2.36431   -0.00031   -1.02803
 52 O     2.36396   -0.00028   -1.02794
 53 O    -0.00146    0.01200    0.71997
 54 O    -0.00032   -0.00171   -1.92144
 55 Ti    0.00393   -0.02175    2.35721
 56 Ti   -0.00095   -0.04479   -0.58944
 57 O    -0.73351    0.01559   -0.02136
 58 O     0.72531    0.01381   -0.03398
 59 O    -0.01271    0.04229   -1.17465
 60 O     0.00452    0.03968    0.37529
 61 Ti   -0.00512   -0.14193   -0.62262
 62 Ti    0.00269    0.03244   -0.71482
 63 O     0.00021   -0.01365    0.12329
 64 O    -0.00900   -0.00766    0.12574
 65 O     0.01353   -0.01915    1.11969
 66 O    -0.00247   -0.06801    0.96409
 67 Ti    0.01047    0.50721   -1.03925
 68 Ti    0.00315    1.02725   -1.30783
 69 O    -0.92472   -1.38140    0.84257
 70 O     0.85472   -1.30080    0.84476
 71 O     0.02398   -0.28371    0.13872
 72 O     0.41730    0.13428    0.50808
 73 N    -0.53156   -0.23225   -0.81934
 74 O     0.31826    0.23235    0.01834
 75 N    -0.09598    0.02763    0.05346

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.214701    2.688621   26.129550    ( 0.0000,  0.0000,  0.0000)
  73 N      2.379236    2.960296   25.412434    ( 0.0000,  0.0000,  0.0000)
  74 O      3.621804    5.181522   24.787651    ( 0.0000,  0.0000,  0.0000)
  75 N      3.126652    4.362295   24.070368    ( 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  06:47:51  -3.17   +inf  -620.493556    3      1      
iter:   2  06:51:10  -3.60  -3.16  -620.416114    4      1      
iter:   3  06:54:29  -4.01  -3.07  -620.447210    3      1      
iter:   4  06:57:48  -4.20  -3.65  -620.430480    3      1      
iter:   5  07:01:07  -4.75  -3.69  -620.439187    3      1      
iter:   6  07:04:26  -4.77  -4.00  -620.438131    3      1      
iter:   7  07:07:44  -4.77  -4.17  -620.440668    2      1      
iter:   8  07:11:03  -5.06  -4.07  -620.436739    3      1      
iter:   9  07:14:22  -5.47  -4.48  -620.437688    2      1      
iter:  10  07:17:41  -5.99  -4.63  -620.437511    2      1      
iter:  11  07:20:59  -6.21  -4.69  -620.437611    2      1      
iter:  12  07:24:18  -6.50  -4.97  -620.437702    2      1      
iter:  13  07:27:37  -6.76  -5.08  -620.437612    2      1      
iter:  14  07:30:56  -6.94  -5.08  -620.437818    2      1      
iter:  15  07:34:15  -7.14  -5.14  -620.437651    2      1      
iter:  16  07:37:33  -7.54  -5.31  -620.437663    2      1      

Converged after 16 iterations.

Dipole moment: (-36.928678, -37.067060, 1.066378) |e|*Ang

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

Kinetic:       +663.962490
Potential:     -823.812441
External:        +0.000000
XC:            -492.578718
Entropy (-ST):   -0.357914
Local:          +32.169963
--------------------------
Free energy:   -620.616620
Extrapolated:  -620.437663

Fermi level: -5.75116

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.94680    0.19470
  0   298     -5.83742    0.15627
  0   299     -5.65134    0.05984
  0   300     -5.30137    0.00245

  1   297     -6.00401    0.41161
  1   298     -5.89751    0.36092
  1   299     -5.64876    0.11744
  1   300     -5.29888    0.00477



Forces in eV/Ang:
  0 O    -0.00004   -0.00016    1.96805
  1 Ti   -0.00005   -0.00025   -3.04266
  2 Ti    0.00012   -0.00111    3.28894
  3 O    -2.36440   -0.00055   -1.02844
  4 O     2.36409   -0.00056   -1.02839
  5 O    -0.00080   -0.00901    0.72272
  6 O    -0.00038   -0.00002   -1.92641
  7 Ti    0.00229    0.01609    2.33819
  8 Ti    0.00015    0.09713   -0.49215
  9 O    -0.69060    0.00219   -0.06180
 10 O     0.68221    0.00580   -0.07253
 11 O    -0.01573    0.01179   -1.16219
 12 O    -0.00858   -0.08247    0.37523
 13 Ti   -0.00153    0.01860   -0.70138
 14 Ti   -0.00516   -0.02918   -0.76198
 15 O     0.00040    0.01366    0.13674
 16 O    -0.00312   -0.00846    0.15305
 17 O    -0.00319    0.04521    1.22054
 18 O     0.00773    0.16480    0.97360
 19 Ti   -0.01219   -0.12672   -0.80347
 20 Ti    0.01370   -1.22491   -2.05901
 21 O    -0.35957    0.17542    0.35793
 22 O     0.34703    0.17631    0.37186
 23 O    -0.00133    0.35534    0.20556
 24 O     0.00002    0.00061    1.96546
 25 Ti    0.00000    0.00124   -3.02923
 26 Ti    0.00015   -0.00008    3.28578
 27 O    -2.36389    0.00074   -1.02786
 28 O     2.36355    0.00078   -1.02783
 29 O    -0.00126    0.00138    0.70667
 30 O    -0.00022    0.00587   -1.92277
 31 Ti    0.00249    0.01184    2.37000
 32 Ti   -0.00107   -0.05049   -0.52076
 33 O    -0.72932   -0.00458   -0.04192
 34 O     0.72274   -0.00644   -0.05041
 35 O    -0.01740    0.01330   -1.15519
 36 O    -0.00485    0.02862    0.43322
 37 Ti    0.00515    0.12831   -0.67776
 38 Ti   -0.00108    0.01539   -0.79166
 39 O    -0.04150    0.00470    0.13627
 40 O     0.05188   -0.00836    0.13966
 41 O    -0.00336    0.01538    0.60264
 42 O    -0.00695    0.01381    1.00903
 43 Ti   -0.00609   -0.51372   -1.04592
 44 Ti   -0.14815    0.05537   -2.10933
 45 O    -0.79024    1.12669    0.93156
 46 O     0.83329    1.19440    0.88163
 47 O    -0.00073   -0.05722    0.67513
 48 O     0.00002    0.00003    1.96849
 49 Ti   -0.00007   -0.00151   -3.03207
 50 Ti    0.00013    0.00187    3.28684
 51 O    -2.36416   -0.00029   -1.02787
 52 O     2.36382   -0.00026   -1.02778
 53 O    -0.00146    0.01202    0.71943
 54 O    -0.00033   -0.00167   -1.92197
 55 Ti    0.00393   -0.02195    2.35751
 56 Ti   -0.00095   -0.04491   -0.58758
 57 O    -0.73326    0.01561   -0.02167
 58 O     0.72507    0.01384   -0.03429
 59 O    -0.01271    0.04229   -1.17558
 60 O     0.00453    0.03945    0.37332
 61 Ti   -0.00511   -0.14182   -0.61904
 62 Ti    0.00267    0.03232   -0.71039
 63 O     0.00034   -0.01367    0.12246
 64 O    -0.00914   -0.00767    0.12496
 65 O     0.01359   -0.01906    1.11610
 66 O    -0.00250   -0.06739    0.96122
 67 Ti    0.01138    0.50549   -1.03781
 68 Ti    0.00259    1.02164   -1.30501
 69 O    -0.92265   -1.37702    0.83921
 70 O     0.85086   -1.29430    0.83955
 71 O     0.02413   -0.28131    0.13844
 72 O     0.74316    0.05752    0.73497
 73 N    -0.91388   -0.21999   -1.07979
 74 O     0.27073    0.18821   -0.08561
 75 N     0.01663    0.10118    0.18653

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.217795    2.673201   26.120735    ( 0.0000,  0.0000,  0.0000)
  73 N      2.398127    2.989609   25.420527    ( 0.0000,  0.0000,  0.0000)
  74 O      3.606396    5.159868   24.807540    ( 0.0000,  0.0000,  0.0000)
  75 N      3.119517    4.361625   24.047963    ( 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  07:57:02  -1.93   +inf  -620.487574    4      1      
iter:   2  08:00:22  -2.52  -2.92  -620.369196    4      1      
iter:   3  08:03:41  -2.90  -2.84  -620.392647    3      1      
iter:   4  08:07:01  -3.03  -3.22  -620.345319    4      1      
iter:   5  08:10:19  -3.53  -3.14  -620.375526    3      1      
iter:   6  08:13:38  -3.68  -3.45  -620.374882    3      1      
iter:   7  08:16:58  -3.65  -3.53  -620.381879    3      1      
iter:   8  08:20:16  -4.02  -3.48  -620.371092    3      1      
iter:   9  08:23:36  -4.40  -3.76  -620.365629    3      1      
iter:  10  08:26:55  -4.97  -4.13  -620.366290    2      1      
iter:  11  08:30:14  -5.14  -4.22  -620.365579    2      1      
iter:  12  08:33:33  -5.41  -4.41  -620.367163    2      1      
iter:  13  08:36:53  -5.83  -4.45  -620.366067    2      1      
iter:  14  08:40:12  -6.00  -4.50  -620.366003    2      1      
iter:  15  08:43:32  -6.37  -4.74  -620.366141    2      1      
iter:  16  08:46:52  -6.57  -4.91  -620.366563    2      1      
iter:  17  08:50:12  -6.74  -4.93  -620.366426    2      1      
iter:  18  08:53:30  -7.01  -5.16  -620.366344    2      1      
iter:  19  08:56:49  -7.29  -5.24  -620.366310    2      1      
iter:  20  09:00:08  -7.48  -5.28  -620.366277    2      1      

Converged after 20 iterations.

Dipole moment: (-36.931408, -37.099296, 1.090779) |e|*Ang

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

Kinetic:       +665.111952
Potential:     -824.679729
External:        +0.000000
XC:            -492.789622
Entropy (-ST):   -0.362971
Local:          +32.172608
--------------------------
Free energy:   -620.547763
Extrapolated:  -620.366277

Fermi level: -5.72881

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.92422    0.19464
  0   298     -5.81162    0.15466
  0   299     -5.62902    0.05986
  0   300     -5.29724    0.00293

  1   297     -5.98156    0.41158
  1   298     -5.87251    0.35911
  1   299     -5.62617    0.11724
  1   300     -5.29512    0.00574



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96641
  1 Ti   -0.00005   -0.00024   -3.04099
  2 Ti    0.00012   -0.00107    3.29029
  3 O    -2.36442   -0.00054   -1.02899
  4 O     2.36410   -0.00056   -1.02893
  5 O    -0.00079   -0.00898    0.72048
  6 O    -0.00038    0.00005   -1.92819
  7 Ti    0.00231    0.01613    2.33978
  8 Ti    0.00012    0.09728   -0.48321
  9 O    -0.68927    0.00220   -0.06277
 10 O     0.68088    0.00582   -0.07350
 11 O    -0.01572    0.01177   -1.16582
 12 O    -0.00850   -0.08111    0.36525
 13 Ti   -0.00165    0.01849   -0.68641
 14 Ti   -0.00511   -0.02864   -0.74521
 15 O     0.00077    0.01370    0.13310
 16 O    -0.00355   -0.00844    0.14946
 17 O    -0.00301    0.04456    1.20272
 18 O     0.00778    0.16233    0.95924
 19 Ti   -0.01270   -0.13262   -0.79789
 20 Ti    0.01447   -1.20450   -2.04886
 21 O    -0.35586    0.17634    0.35842
 22 O     0.34356    0.17743    0.37286
 23 O     0.00068    0.34952    0.21374
 24 O     0.00002    0.00061    1.96382
 25 Ti    0.00000    0.00132   -3.02747
 26 Ti    0.00015   -0.00009    3.28716
 27 O    -2.36387    0.00075   -1.02838
 28 O     2.36354    0.00079   -1.02834
 29 O    -0.00126    0.00137    0.70427
 30 O    -0.00021    0.00586   -1.92458
 31 Ti    0.00251    0.01195    2.37163
 32 Ti   -0.00112   -0.05048   -0.51118
 33 O    -0.72793   -0.00455   -0.04289
 34 O     0.72135   -0.00643   -0.05139
 35 O    -0.01739    0.01328   -1.15916
 36 O    -0.00486    0.02833    0.42216
 37 Ti    0.00503    0.12576   -0.66361
 38 Ti   -0.00106    0.01480   -0.77367
 39 O    -0.04154    0.00491    0.13285
 40 O     0.05192   -0.00817    0.13636
 41 O    -0.00306    0.01564    0.59229
 42 O    -0.00724    0.01285    0.99294
 43 Ti   -0.00719   -0.49971   -1.04019
 44 Ti   -0.14754    0.07963   -2.14873
 45 O    -0.77546    1.10081    0.92106
 46 O     0.81908    1.16935    0.86706
 47 O    -0.00152   -0.05996    0.66809
 48 O     0.00002    0.00002    1.96685
 49 Ti   -0.00007   -0.00161   -3.03032
 50 Ti    0.00013    0.00184    3.28818
 51 O    -2.36415   -0.00031   -1.02838
 52 O     2.36381   -0.00028   -1.02830
 53 O    -0.00145    0.01201    0.71718
 54 O    -0.00033   -0.00173   -1.92376
 55 Ti    0.00394   -0.02210    2.35913
 56 Ti   -0.00100   -0.04507   -0.57866
 57 O    -0.73190    0.01557   -0.02269
 58 O     0.72370    0.01380   -0.03531
 59 O    -0.01270    0.04221   -1.17928
 60 O     0.00461    0.03858    0.36343
 61 Ti   -0.00512   -0.13949   -0.60528
 62 Ti    0.00266    0.03176   -0.69371
 63 O     0.00053   -0.01365    0.11899
 64 O    -0.00935   -0.00759    0.12167
 65 O     0.01378   -0.01932    1.09836
 66 O    -0.00252   -0.06511    0.94696
 67 Ti    0.01421    0.49925   -1.02512
 68 Ti    0.00034    1.00062   -1.28531
 69 O    -0.91649   -1.36236    0.83325
 70 O     0.83781   -1.26999    0.82438
 71 O     0.02412   -0.27288    0.13730
 72 O     1.55205   -0.17663    1.21310
 73 N    -1.93102   -0.08579   -1.57858
 74 O     0.08411    0.07636   -0.51687
 75 N     0.34696    0.28303    0.69169

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.218672    2.683489   26.128835    ( 0.0000,  0.0000,  0.0000)
  73 N      2.381511    2.970419   25.413482    ( 0.0000,  0.0000,  0.0000)
  74 O      3.617037    5.175238   24.793853    ( 0.0000,  0.0000,  0.0000)
  75 N      3.124820    4.362123   24.064042    ( 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  09:25:58  -2.08   +inf  -620.992643    4      1      
iter:   2  09:29:17  -2.00  -2.21  -621.471742    3      1      
iter:   3  09:32:36  -2.82  -2.44  -620.810702    30     1      
iter:   4  09:35:55  -2.57  -2.63  -620.440304    3      1      
iter:   5  09:39:15  -3.29  -2.64  -620.542890    3      1      
iter:   6  09:42:34  -3.61  -2.94  -620.489835    3      1      
iter:   7  09:45:53  -3.46  -3.08  -620.429182    3      1      
iter:   8  09:49:12  -4.06  -3.43  -620.460353    3      1      
iter:   9  09:52:31  -4.17  -3.29  -620.434488    3      1      
iter:  10  09:55:50  -3.95  -3.55  -620.432424    3      1      
iter:  11  09:59:09  -4.41  -3.64  -620.430509    2      1      
iter:  12  10:02:28  -4.63  -3.85  -620.427597    2      1      
iter:  13  10:05:47  -5.12  -4.02  -620.426705    2      1      
iter:  14  10:09:06  -5.64  -4.27  -620.427930    2      1      
iter:  15  10:12:26  -5.71  -4.28  -620.426722    2      1      
iter:  16  10:15:45  -5.86  -4.42  -620.427470    2      1      
iter:  17  10:19:04  -6.14  -4.52  -620.427151    2      1      
iter:  18  10:22:23  -6.44  -4.75  -620.427097    2      1      
iter:  19  10:25:41  -6.82  -4.85  -620.427109    2      1      
iter:  20  10:28:59  -6.90  -4.95  -620.427317    2      1      
iter:  21  10:32:19  -7.19  -5.15  -620.427029    2      1      
iter:  22  10:35:39  -7.42  -5.22  -620.427179    2      1      

Converged after 22 iterations.

Dipole moment: (-36.927686, -37.065229, 1.047651) |e|*Ang

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

Kinetic:       +663.392244
Potential:     -823.358426
External:        +0.000000
XC:            -492.451328
Entropy (-ST):   -0.360300
Local:          +32.170481
--------------------------
Free energy:   -620.607329
Extrapolated:  -620.427179

Fermi level: -5.76861

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.96391    0.19462
  0   298     -5.85351    0.15564
  0   299     -5.66882    0.05986
  0   300     -5.32975    0.00273

  1   297     -6.02118    0.41152
  1   298     -5.91387    0.36018
  1   299     -5.66621    0.11744
  1   300     -5.32733    0.00532



Forces in eV/Ang:
  0 O    -0.00005   -0.00015    1.96803
  1 Ti   -0.00005   -0.00024   -3.04067
  2 Ti    0.00012   -0.00115    3.28869
  3 O    -2.36421   -0.00055   -1.02867
  4 O     2.36389   -0.00056   -1.02862
  5 O    -0.00080   -0.00900    0.72220
  6 O    -0.00038    0.00001   -1.92658
  7 Ti    0.00230    0.01607    2.33879
  8 Ti    0.00014    0.09697   -0.48818
  9 O    -0.69016    0.00218   -0.06211
 10 O     0.68176    0.00580   -0.07283
 11 O    -0.01571    0.01179   -1.16319
 12 O    -0.00855   -0.08196    0.37194
 13 Ti   -0.00158    0.01862   -0.69519
 14 Ti   -0.00515   -0.02933   -0.75455
 15 O     0.00107    0.01362    0.13527
 16 O    -0.00382   -0.00850    0.15159
 17 O    -0.00315    0.04509    1.21398
 18 O     0.00779    0.16414    0.96732
 19 Ti   -0.01225   -0.12707   -0.79629
 20 Ti    0.01351   -1.22236   -2.05200
 21 O    -0.35948    0.17497    0.35695
 22 O     0.34693    0.17622    0.37102
 23 O    -0.00048    0.35475    0.20269
 24 O     0.00001    0.00061    1.96546
 25 Ti    0.00000    0.00122   -3.02727
 26 Ti    0.00015   -0.00008    3.28549
 27 O    -2.36366    0.00074   -1.02809
 28 O     2.36333    0.00079   -1.02806
 29 O    -0.00126    0.00137    0.70613
 30 O    -0.00021    0.00587   -1.92295
 31 Ti    0.00249    0.01164    2.37037
 32 Ti   -0.00108   -0.05045   -0.51672
 33 O    -0.72882   -0.00457   -0.04237
 34 O     0.72224   -0.00644   -0.05086
 35 O    -0.01739    0.01331   -1.15637
 36 O    -0.00484    0.02855    0.42970
 37 Ti    0.00507    0.12623   -0.67264
 38 Ti   -0.00106    0.01528   -0.78396
 39 O    -0.04115    0.00476    0.13491
 40 O     0.05153   -0.00831    0.13831
 41 O    -0.00335    0.01559    0.60055
 42 O    -0.00698    0.01377    1.00246
 43 Ti   -0.00636   -0.51205   -1.03815
 44 Ti   -0.14617    0.06310   -2.12798
 45 O    -0.78755    1.12259    0.92860
 46 O     0.83055    1.18966    0.87728
 47 O    -0.00172   -0.05696    0.67197
 48 O     0.00002    0.00003    1.96846
 49 Ti   -0.00007   -0.00149   -3.03011
 50 Ti    0.00013    0.00191    3.28660
 51 O    -2.36394   -0.00030   -1.02809
 52 O     2.36360   -0.00027   -1.02801
 53 O    -0.00146    0.01202    0.71890
 54 O    -0.00032   -0.00169   -1.92215
 55 Ti    0.00394   -0.02175    2.35792
 56 Ti   -0.00096   -0.04479   -0.58359
 57 O    -0.73278    0.01561   -0.02210
 58 O     0.72458    0.01384   -0.03472
 59 O    -0.01270    0.04226   -1.17659
 60 O     0.00455    0.03910    0.37010
 61 Ti   -0.00513   -0.14001   -0.61395
 62 Ti    0.00265    0.03229   -0.70289
 63 O     0.00079   -0.01353    0.12115
 64 O    -0.00960   -0.00752    0.12369
 65 O     0.01366   -0.01925    1.10959
 66 O    -0.00246   -0.06730    0.95524
 67 Ti    0.01164    0.50474   -1.02909
 68 Ti    0.00203    1.01946   -1.29590
 69 O    -0.92300   -1.37574    0.84002
 70 O     0.84932   -1.28983    0.83677
 71 O     0.02378   -0.28080    0.13556
 72 O     0.44080    0.18488    0.45219
 73 N    -0.69579   -0.28926   -0.77162
 74 O     0.21775    0.15131   -0.24125
 75 N     0.12997    0.17272    0.36379

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.213354    2.701976   26.135745    ( 0.0000,  0.0000,  0.0000)
  73 N      2.364390    2.939229   25.403675    ( 0.0000,  0.0000,  0.0000)
  74 O      3.633519    5.196376   24.774665    ( 0.0000,  0.0000,  0.0000)
  75 N      3.132713    4.364313   24.086853    ( 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  11:01:52  -1.88   +inf  -620.541662    4      1      
iter:   2  11:05:11  -2.22  -2.48  -620.925395    3      1      
iter:   3  11:08:30  -2.78  -2.64  -620.572707    3      1      
iter:   4  11:11:49  -2.91  -2.93  -620.436863    4      1      
iter:   5  11:15:09  -3.44  -2.85  -620.495347    3      1      
iter:   6  11:18:29  -3.67  -3.26  -620.511104    3      1      
iter:   7  11:21:48  -3.78  -3.16  -620.439809    3      1      
iter:   8  11:25:07  -4.06  -3.13  -620.488222    3      1      
iter:   9  11:28:26  -4.10  -3.41  -620.467334    3      1      
iter:  10  11:31:45  -4.68  -3.94  -620.464167    3      1      
iter:  11  11:35:04  -4.93  -4.06  -620.465602    2      1      
iter:  12  11:38:23  -5.10  -4.26  -620.465772    2      1      
iter:  13  11:41:42  -5.73  -4.31  -620.465657    2      1      
iter:  14  11:45:01  -5.90  -4.42  -620.465255    2      1      
iter:  15  11:48:20  -6.04  -4.60  -620.465900    2      1      
iter:  16  11:51:39  -6.50  -4.59  -620.465294    2      1      
iter:  17  11:54:57  -6.88  -4.78  -620.465724    2      1      
iter:  18  11:58:17  -6.61  -4.80  -620.465300    2      1      
iter:  19  12:01:36  -7.18  -5.04  -620.465313    2      1      
iter:  20  12:04:55  -7.32  -5.12  -620.465340    2      1      
iter:  21  12:08:14  -7.30  -5.22  -620.465407    2      1      
iter:  22  12:11:33  -7.64  -5.30  -620.465287    2      1      

Converged after 22 iterations.

Dipole moment: (-36.925615, -37.038586, 1.034887) |e|*Ang

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

Kinetic:       +662.685470
Potential:     -822.823501
External:        +0.000000
XC:            -492.315486
Entropy (-ST):   -0.355741
Local:          +32.166101
--------------------------
Free energy:   -620.643157
Extrapolated:  -620.465287

Fermi level: -5.78048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.97590    0.19465
  0   298     -5.86864    0.15715
  0   299     -5.68103    0.06001
  0   300     -5.32182    0.00224

  1   297     -6.03302    0.41151
  1   298     -5.92820    0.36185
  1   299     -5.67862    0.11791
  1   300     -5.31913    0.00436



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96886
  1 Ti   -0.00005   -0.00025   -3.04332
  2 Ti    0.00012   -0.00116    3.28731
  3 O    -2.36455   -0.00055   -1.02818
  4 O     2.36423   -0.00056   -1.02813
  5 O    -0.00080   -0.00899    0.72454
  6 O    -0.00038    0.00001   -1.92504
  7 Ti    0.00228    0.01610    2.33756
  8 Ti    0.00018    0.09694   -0.49704
  9 O    -0.69138    0.00218   -0.06106
 10 O     0.68298    0.00580   -0.07178
 11 O    -0.01573    0.01185   -1.15945
 12 O    -0.00863   -0.08317    0.38157
 13 Ti   -0.00147    0.01885   -0.71036
 14 Ti   -0.00516   -0.02986   -0.77204
 15 O     0.00000    0.01361    0.13886
 16 O    -0.00269   -0.00849    0.15513
 17 O    -0.00329    0.04569    1.23090
 18 O     0.00773    0.16624    0.98152
 19 Ti   -0.01176   -0.12219   -0.80405
 20 Ti    0.01224   -1.23912   -2.06286
 21 O    -0.36209    0.17417    0.35697
 22 O     0.34935    0.17503    0.37042
 23 O    -0.00284    0.35928    0.19636
 24 O     0.00002    0.00061    1.96625
 25 Ti    0.00000    0.00120   -3.03000
 26 Ti    0.00015   -0.00008    3.28406
 27 O    -2.36402    0.00075   -1.02761
 28 O     2.36368    0.00079   -1.02758
 29 O    -0.00126    0.00138    0.70865
 30 O    -0.00021    0.00588   -1.92137
 31 Ti    0.00248    0.01155    2.36916
 32 Ti   -0.00104   -0.05050   -0.52612
 33 O    -0.73009   -0.00453   -0.04123
 34 O     0.72351   -0.00638   -0.04972
 35 O    -0.01740    0.01331   -1.15241
 36 O    -0.00485    0.02875    0.44028
 37 Ti    0.00514    0.12874   -0.68685
 38 Ti   -0.00106    0.01594   -0.80225
 39 O    -0.04159    0.00457    0.13819
 40 O     0.05196   -0.00848    0.14149
 41 O    -0.00358    0.01535    0.60930
 42 O    -0.00674    0.01473    1.01820
 43 Ti   -0.00471   -0.52412   -1.04674
 44 Ti   -0.14532    0.03910   -2.08125
 45 O    -0.79992    1.14567    0.93795
 46 O     0.84169    1.21057    0.88968
 47 O    -0.00113   -0.05424    0.67947
 48 O     0.00002    0.00002    1.96929
 49 Ti   -0.00007   -0.00146   -3.03284
 50 Ti    0.00013    0.00192    3.28520
 51 O    -2.36429   -0.00030   -1.02762
 52 O     2.36395   -0.00027   -1.02753
 53 O    -0.00146    0.01199    0.72125
 54 O    -0.00032   -0.00171   -1.92060
 55 Ti    0.00393   -0.02168    2.35669
 56 Ti   -0.00092   -0.04471   -0.59244
 57 O    -0.73403    0.01556   -0.02097
 58 O     0.72584    0.01378   -0.03358
 59 O    -0.01271    0.04231   -1.17285
 60 O     0.00448    0.03987    0.37964
 61 Ti   -0.00511   -0.14247   -0.62779
 62 Ti    0.00267    0.03282   -0.72018
 63 O     0.00008   -0.01365    0.12454
 64 O    -0.00887   -0.00769    0.12691
 65 O     0.01346   -0.01913    1.12655
 66 O    -0.00244   -0.06910    0.96945
 67 Ti    0.00896    0.51021   -1.04345
 68 Ti    0.00433    1.03736   -1.31577
 69 O    -0.92708   -1.38746    0.84482
 70 O     0.86045   -1.31145    0.85117
 71 O     0.02380   -0.28798    0.13781
 72 O    -0.10667    0.21585    0.19734
 73 N     0.10914   -0.19523   -0.40977
 74 O     0.35015    0.21251    0.17983
 75 N    -0.25332   -0.04535   -0.19002

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.215105    2.698159   26.135753    ( 0.0000,  0.0000,  0.0000)
  73 N      2.368618    2.947938   25.403961    ( 0.0000,  0.0000,  0.0000)
  74 O      3.630470    5.190952   24.780910    ( 0.0000,  0.0000,  0.0000)
  75 N      3.129669    4.364280   24.079906    ( 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  13:10:28  -3.04   +inf  -620.434434    3      1      
iter:   2  13:13:47  -3.41  -3.13  -620.552270    2      1      
iter:   3  13:17:06  -3.94  -3.01  -620.466498    3      1      
iter:   4  13:20:24  -4.08  -3.75  -620.448490    2      1      
iter:   5  13:23:43  -4.65  -3.59  -620.466767    2      1      
iter:   6  13:27:02  -4.70  -3.85  -620.474660    2      1      
iter:   7  13:30:21  -4.97  -3.66  -620.468091    2      1      
iter:   8  13:33:40  -5.15  -3.92  -620.460723    2      1      
iter:   9  13:36:59  -5.62  -4.47  -620.461073    2      1      
iter:  10  13:40:18  -5.98  -4.58  -620.460838    2      1      
iter:  11  13:43:37  -6.34  -4.68  -620.461137    2      1      
iter:  12  13:46:56  -6.50  -4.90  -620.461297    2      1      
iter:  13  13:50:15  -7.00  -4.91  -620.461244    2      1      
iter:  14  13:53:34  -7.11  -5.08  -620.461126    2      1      
iter:  15  13:56:53  -7.50  -5.19  -620.461285    2      1      

Converged after 15 iterations.

Dipole moment: (-36.926179, -37.042526, 1.023213) |e|*Ang

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

Kinetic:       +662.350876
Potential:     -822.562182
External:        +0.000000
XC:            -492.237006
Entropy (-ST):   -0.357009
Local:          +32.165530
--------------------------
Free energy:   -620.639790
Extrapolated:  -620.461285

Fermi level: -5.79119

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.98665    0.19466
  0   298     -5.87790    0.15648
  0   299     -5.69207    0.06015
  0   300     -5.33507    0.00230

  1   297     -6.04387    0.41156
  1   298     -5.93785    0.36114
  1   299     -5.68964    0.11818
  1   300     -5.33242    0.00448



Forces in eV/Ang:
  0 O    -0.00004   -0.00014    1.96924
  1 Ti   -0.00005   -0.00025   -3.04245
  2 Ti    0.00012   -0.00114    3.28731
  3 O    -2.36448   -0.00055   -1.02811
  4 O     2.36416   -0.00056   -1.02806
  5 O    -0.00080   -0.00901    0.72379
  6 O    -0.00039   -0.00001   -1.92587
  7 Ti    0.00228    0.01609    2.33864
  8 Ti    0.00017    0.09704   -0.49265
  9 O    -0.69095    0.00218   -0.06132
 10 O     0.68256    0.00580   -0.07204
 11 O    -0.01573    0.01182   -1.16094
 12 O    -0.00860   -0.08241    0.37759
 13 Ti   -0.00151    0.01876   -0.70391
 14 Ti   -0.00516   -0.02973   -0.76402
 15 O     0.00034    0.01363    0.13740
 16 O    -0.00305   -0.00849    0.15370
 17 O    -0.00322    0.04571    1.22392
 18 O     0.00775    0.16546    0.97449
 19 Ti   -0.01181   -0.12318   -0.79694
 20 Ti    0.01269   -1.23532   -2.05541
 21 O    -0.36179    0.17444    0.35592
 22 O     0.34913    0.17535    0.36960
 23 O    -0.00212    0.35811    0.19476
 24 O     0.00002    0.00061    1.96666
 25 Ti    0.00000    0.00121   -3.02909
 26 Ti    0.00015   -0.00008    3.28409
 27 O    -2.36395    0.00074   -1.02754
 28 O     2.36361    0.00079   -1.02751
 29 O    -0.00126    0.00138    0.70782
 30 O    -0.00021    0.00588   -1.92222
 31 Ti    0.00248    0.01163    2.37031
 32 Ti   -0.00105   -0.05048   -0.52148
 33 O    -0.72969   -0.00456   -0.04145
 34 O     0.72311   -0.00641   -0.04994
 35 O    -0.01740    0.01331   -1.15394
 36 O    -0.00485    0.02865    0.43605
 37 Ti    0.00514    0.12704   -0.68151
 38 Ti   -0.00108    0.01561   -0.79409
 39 O    -0.04135    0.00476    0.13683
 40 O     0.05172   -0.00828    0.14018
 41 O    -0.00351    0.01549    0.60590
 42 O    -0.00679    0.01439    1.01083
 43 Ti   -0.00488   -0.52040   -1.03861
 44 Ti   -0.14676    0.04812   -2.09019
 45 O    -0.79752    1.13961    0.93476
 46 O     0.83965    1.20609    0.88655
 47 O     0.00004   -0.05508    0.67330
 48 O     0.00002    0.00001    1.96967
 49 Ti   -0.00007   -0.00147   -3.03193
 50 Ti    0.00013    0.00190    3.28521
 51 O    -2.36422   -0.00030   -1.02754
 52 O     2.36388   -0.00027   -1.02746
 53 O    -0.00146    0.01202    0.72050
 54 O    -0.00032   -0.00168   -1.92143
 55 Ti    0.00393   -0.02175    2.35783
 56 Ti   -0.00093   -0.04482   -0.58805
 57 O    -0.73364    0.01559   -0.02120
 58 O     0.72544    0.01382   -0.03382
 59 O    -0.01271    0.04230   -1.17435
 60 O     0.00451    0.03932    0.37569
 61 Ti   -0.00508   -0.14089   -0.62243
 62 Ti    0.00263    0.03268   -0.71226
 63 O     0.00043   -0.01371    0.12312
 64 O    -0.00922   -0.00773    0.12557
 65 O     0.01353   -0.01937    1.11963
 66 O    -0.00243   -0.06861    0.96253
 67 Ti    0.00988    0.50812   -1.03450
 68 Ti    0.00387    1.03337   -1.30704
 69 O    -0.92625   -1.38457    0.84053
 70 O     0.85743   -1.30636    0.84500
 71 O     0.02416   -0.28593    0.13425
 72 O    -0.15383    0.28295    0.07920
 73 N     0.09425   -0.31599   -0.34295
 74 O     0.25862    0.09914   -0.02322
 75 N    -0.09545    0.11725    0.07441

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.213575    2.696960   26.134337    ( 0.0000,  0.0000,  0.0000)
  73 N      2.376795    2.955470   25.403648    ( 0.0000,  0.0000,  0.0000)
  74 O      3.627813    5.183242   24.786809    ( 0.0000,  0.0000,  0.0000)
  75 N      3.126098    4.367398   24.074149    ( 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  14:25:45  -2.95   +inf  -620.588503    3      1      
iter:   2  14:29:04  -3.25  -2.89  -620.434619    4      1      
iter:   3  14:32:24  -3.74  -2.78  -620.475073    2      1      
iter:   4  14:35:43  -3.96  -3.48  -620.441071    3      1      
iter:   5  14:39:02  -4.43  -3.44  -620.459371    3      1      
iter:   6  14:42:21  -4.69  -3.86  -620.456401    3      1      
iter:   7  14:45:40  -4.62  -4.01  -620.458269    2      1      
iter:   8  14:48:58  -4.89  -3.98  -620.454355    3      1      
iter:   9  14:52:17  -5.24  -4.15  -620.454937    2      1      
iter:  10  14:55:36  -5.54  -4.32  -620.454212    2      1      
iter:  11  14:58:55  -5.97  -4.46  -620.454860    2      1      
iter:  12  15:02:15  -6.20  -4.66  -620.454688    2      1      
iter:  13  15:05:35  -6.56  -4.83  -620.454903    2      1      
iter:  14  15:08:55  -6.96  -4.92  -620.454608    2      1      
iter:  15  15:12:13  -6.91  -5.02  -620.454709    2      1      
iter:  16  15:15:33  -7.17  -5.12  -620.454822    2      1      
iter:  17  15:18:52  -7.38  -5.19  -620.454840    2      1      
iter:  18  15:22:11  -7.47  -5.37  -620.454715    2      1      

Converged after 18 iterations.

Dipole moment: (-36.926892, -37.052200, 1.041091) |e|*Ang

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

Kinetic:       +663.275828
Potential:     -823.281805
External:        +0.000000
XC:            -492.437346
Entropy (-ST):   -0.357661
Local:          +32.167439
--------------------------
Free energy:   -620.633545
Extrapolated:  -620.454715

Fermi level: -5.77478

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.97011    0.19462
  0   298     -5.86099    0.15624
  0   299     -5.67622    0.06039
  0   300     -5.31421    0.00220

  1   297     -6.02731    0.41151
  1   298     -5.92104    0.36085
  1   299     -5.67372    0.11860
  1   300     -5.31158    0.00428



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96789
  1 Ti   -0.00005   -0.00024   -3.04337
  2 Ti    0.00012   -0.00115    3.28790
  3 O    -2.36420   -0.00055   -1.02841
  4 O     2.36388   -0.00056   -1.02836
  5 O    -0.00080   -0.00901    0.72308
  6 O    -0.00038   -0.00001   -1.92626
  7 Ti    0.00229    0.01609    2.33842
  8 Ti    0.00015    0.09704   -0.49208
  9 O    -0.69062    0.00218   -0.06161
 10 O     0.68223    0.00580   -0.07234
 11 O    -0.01573    0.01179   -1.16185
 12 O    -0.00859   -0.08239    0.37551
 13 Ti   -0.00156    0.01883   -0.70264
 14 Ti   -0.00513   -0.02945   -0.76279
 15 O     0.00022    0.01357    0.13665
 16 O    -0.00295   -0.00855    0.15296
 17 O    -0.00324    0.04547    1.22126
 18 O     0.00779    0.16514    0.97235
 19 Ti   -0.01192   -0.12426   -0.79948
 20 Ti    0.01318   -1.22977   -2.05704
 21 O    -0.36063    0.17458    0.35639
 22 O     0.34811    0.17542    0.37004
 23 O    -0.00226    0.35632    0.19891
 24 O     0.00002    0.00061    1.96528
 25 Ti    0.00000    0.00120   -3.03001
 26 Ti    0.00015   -0.00008    3.28465
 27 O    -2.36367    0.00074   -1.02785
 28 O     2.36333    0.00078   -1.02781
 29 O    -0.00126    0.00138    0.70704
 30 O    -0.00022    0.00587   -1.92261
 31 Ti    0.00249    0.01159    2.37009
 32 Ti   -0.00107   -0.05048   -0.52078
 33 O    -0.72937   -0.00457   -0.04174
 34 O     0.72279   -0.00643   -0.05023
 35 O    -0.01740    0.01330   -1.15491
 36 O    -0.00486    0.02864    0.43379
 37 Ti    0.00514    0.12740   -0.67950
 38 Ti   -0.00106    0.01550   -0.79245
 39 O    -0.04147    0.00475    0.13619
 40 O     0.05186   -0.00830    0.13958
 41 O    -0.00337    0.01557    0.60364
 42 O    -0.00691    0.01427    1.00865
 43 Ti   -0.00572   -0.51727   -1.04176
 44 Ti   -0.15169    0.05869   -2.10797
 45 O    -0.79267    1.13229    0.93381
 46 O     0.83583    1.19981    0.88324
 47 O    -0.00148   -0.05523    0.67454
 48 O     0.00002    0.00002    1.96832
 49 Ti   -0.00007   -0.00147   -3.03286
 50 Ti    0.00013    0.00191    3.28579
 51 O    -2.36394   -0.00029   -1.02785
 52 O     2.36360   -0.00027   -1.02776
 53 O    -0.00146    0.01202    0.71979
 54 O    -0.00033   -0.00167   -1.92183
 55 Ti    0.00393   -0.02170    2.35762
 56 Ti   -0.00095   -0.04484   -0.58752
 57 O    -0.73332    0.01561   -0.02148
 58 O     0.72512    0.01384   -0.03410
 59 O    -0.01271    0.04229   -1.17523
 60 O     0.00453    0.03930    0.37370
 61 Ti   -0.00510   -0.14128   -0.62092
 62 Ti    0.00269    0.03249   -0.71127
 63 O     0.00037   -0.01362    0.12244
 64 O    -0.00915   -0.00763    0.12494
 65 O     0.01357   -0.01950    1.11713
 66 O    -0.00248   -0.06821    0.96048
 67 Ti    0.01096    0.50638   -1.03561
 68 Ti    0.00278    1.02766   -1.30566
 69 O    -0.92501   -1.38149    0.84085
 70 O     0.85378   -1.29934    0.84105
 71 O     0.02404   -0.28430    0.13642
 72 O     0.28804    0.20791    0.37396
 73 N    -0.41143   -0.30956   -0.69198
 74 O     0.32168    0.21768   -0.00851
 75 N    -0.03808    0.04517    0.10689

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.212581    2.691981   26.129370    ( 0.0000,  0.0000,  0.0000)
  73 N      2.394900    2.976046   25.405258    ( 0.0000,  0.0000,  0.0000)
  74 O      3.621063    5.166292   24.804391    ( 0.0000,  0.0000,  0.0000)
  75 N      3.117603    4.371036   24.057172    ( 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  15:46:06  -2.18   +inf  -620.579396    4      1      
iter:   2  15:49:25  -2.72  -2.85  -620.423100    4      1      
iter:   3  15:52:44  -3.12  -2.74  -620.440547    3      1      
iter:   4  15:56:02  -3.17  -3.20  -620.384372    4      1      
iter:   5  15:59:21  -3.71  -3.07  -620.416428    3      1      
iter:   6  16:02:39  -3.98  -3.50  -620.415834    3      1      
iter:   7  16:05:58  -3.81  -3.60  -620.421851    3      1      
iter:   8  16:09:16  -4.00  -3.55  -620.414536    3      1      
iter:   9  16:12:35  -4.44  -3.75  -620.408483    3      1      
iter:  10  16:15:53  -5.02  -4.14  -620.409465    2      1      
iter:  11  16:19:12  -5.29  -4.24  -620.408406    2      1      
iter:  12  16:22:31  -5.40  -4.34  -620.409604    2      1      
iter:  13  16:25:49  -5.82  -4.52  -620.409073    2      1      
iter:  14  16:29:08  -6.05  -4.50  -620.409615    2      1      
iter:  15  16:32:26  -6.29  -4.78  -620.409179    2      1      
iter:  16  16:35:45  -6.52  -4.81  -620.409352    2      1      
iter:  17  16:39:03  -6.57  -4.99  -620.409405    2      1      
iter:  18  16:42:22  -6.97  -5.25  -620.409455    2      1      
iter:  19  16:45:40  -7.16  -5.27  -620.409432    2      1      
iter:  20  16:48:59  -7.27  -5.46  -620.409464    2      1      
iter:  21  16:52:17  -7.54  -5.52  -620.409394    2      1      

Converged after 21 iterations.

Dipole moment: (-36.930771, -37.081530, 1.066141) |e|*Ang

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

Kinetic:       +664.461028
Potential:     -824.190739
External:        +0.000000
XC:            -492.671768
Entropy (-ST):   -0.360589
Local:          +32.172380
--------------------------
Free energy:   -620.589689
Extrapolated:  -620.409394

Fermi level: -5.75169

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.94694    0.19461
  0   298     -5.83504    0.15491
  0   299     -5.65453    0.06102
  0   300     -5.28822    0.00214

  1   297     -6.00427    0.41153
  1   298     -5.89578    0.35938
  1   299     -5.65188    0.11970
  1   300     -5.28577    0.00417



Forces in eV/Ang:
  0 O    -0.00004   -0.00016    1.96701
  1 Ti   -0.00005   -0.00024   -3.04162
  2 Ti    0.00012   -0.00112    3.28936
  3 O    -2.36424   -0.00055   -1.02875
  4 O     2.36392   -0.00056   -1.02870
  5 O    -0.00079   -0.00901    0.72110
  6 O    -0.00038   -0.00003   -1.92773
  7 Ti    0.00231    0.01609    2.33939
  8 Ti    0.00012    0.09712   -0.48500
  9 O    -0.68955    0.00218   -0.06254
 10 O     0.68116    0.00579   -0.07327
 11 O    -0.01572    0.01174   -1.16517
 12 O    -0.00852   -0.08139    0.36724
 13 Ti   -0.00169    0.01871   -0.68947
 14 Ti   -0.00512   -0.02894   -0.74769
 15 O     0.00085    0.01355    0.13373
 16 O    -0.00364   -0.00858    0.15011
 17 O    -0.00312    0.04476    1.20658
 18 O     0.00789    0.16296    0.96071
 19 Ti   -0.01222   -0.12869   -0.79480
 20 Ti    0.01444   -1.21351   -2.04900
 21 O    -0.35785    0.17564    0.35707
 22 O     0.34553    0.17653    0.37107
 23 O    -0.00098    0.35136    0.20563
 24 O     0.00002    0.00062    1.96442
 25 Ti    0.00000    0.00124   -3.02818
 26 Ti    0.00015   -0.00008    3.28619
 27 O    -2.36371    0.00073   -1.02817
 28 O     2.36337    0.00078   -1.02814
 29 O    -0.00126    0.00138    0.70490
 30 O    -0.00022    0.00587   -1.92411
 31 Ti    0.00250    0.01175    2.37113
 32 Ti   -0.00111   -0.05046   -0.51322
 33 O    -0.72825   -0.00459   -0.04270
 34 O     0.72166   -0.00647   -0.05120
 35 O    -0.01739    0.01330   -1.15842
 36 O    -0.00487    0.02843    0.42465
 37 Ti    0.00513    0.12545   -0.66678
 38 Ti   -0.00108    0.01486   -0.77663
 39 O    -0.04129    0.00494    0.13348
 40 O     0.05167   -0.00813    0.13699
 41 O    -0.00310    0.01576    0.59549
 42 O    -0.00709    0.01341    0.99544
 43 Ti   -0.00711   -0.50600   -1.03665
 44 Ti   -0.15769    0.08648   -2.12286
 45 O    -0.78141    1.11107    0.92664
 46 O     0.82570    1.18076    0.87311
 47 O    -0.00218   -0.05815    0.66731
 48 O     0.00002    0.00003    1.96744
 49 Ti   -0.00007   -0.00152   -3.03103
 50 Ti    0.00013    0.00188    3.28726
 51 O    -2.36399   -0.00029   -1.02818
 52 O     2.36364   -0.00026   -1.02809
 53 O    -0.00145    0.01203    0.71782
 54 O    -0.00033   -0.00166   -1.92329
 55 Ti    0.00394   -0.02186    2.35865
 56 Ti   -0.00099   -0.04494   -0.58050
 57 O    -0.73221    0.01564   -0.02248
 58 O     0.72401    0.01388   -0.03510
 59 O    -0.01270    0.04224   -1.17856
 60 O     0.00459    0.03864    0.36554
 61 Ti   -0.00507   -0.13945   -0.60874
 62 Ti    0.00269    0.03208   -0.69659
 63 O     0.00077   -0.01355    0.11963
 64 O    -0.00958   -0.00751    0.12231
 65 O     0.01372   -0.01956    1.10264
 66 O    -0.00247   -0.06626    0.94886
 67 Ti    0.01339    0.50115   -1.02492
 68 Ti    0.00087    1.01014   -1.28919
 69 O    -0.92046   -1.37014    0.83437
 70 O     0.84316   -1.28001    0.82602
 71 O     0.02417   -0.27686    0.13506
 72 O     1.18073    0.00743    0.94662
 73 N    -1.48346   -0.23102   -1.35156
 74 O     0.15409    0.09063   -0.38924
 75 N     0.32742    0.22677    0.57896

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.213342    2.695743   26.131854    ( 0.0000,  0.0000,  0.0000)
  73 N      2.381537    2.961021   25.405068    ( 0.0000,  0.0000,  0.0000)
  74 O      3.626005    5.178878   24.791699    ( 0.0000,  0.0000,  0.0000)
  75 N      3.124493    4.367824   24.069554    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:16:52  -2.45   +inf  -620.468551    4      1      
iter:   2  17:20:11  -2.68  -2.62  -620.739182    3      1      
iter:   3  17:23:30  -3.21  -2.72  -620.463678    4      1      
iter:   4  17:26:49  -3.71  -3.35  -620.460854    3      1      
iter:   5  17:30:07  -3.86  -3.44  -620.438323    3      1      
iter:   6  17:33:26  -4.32  -3.60  -620.462985    2      1      
iter:   7  17:36:45  -4.37  -3.47  -620.457689    3      1      
iter:   8  17:40:05  -4.32  -3.65  -620.441423    3      1      
iter:   9  17:43:24  -4.90  -3.95  -620.444309    3      1      
iter:  10  17:46:43  -5.24  -4.23  -620.444767    2      1      
iter:  11  17:50:02  -5.59  -4.40  -620.444644    2      1      
iter:  12  17:53:21  -5.99  -4.48  -620.444877    2      1      
iter:  13  17:56:40  -6.06  -4.58  -620.444042    2      1      
iter:  14  18:00:03  -6.22  -4.59  -620.444572    2      1      
iter:  15  18:03:22  -6.55  -4.74  -620.444820    2      1      
iter:  16  18:06:41  -6.85  -4.81  -620.445129    2      1      
iter:  17  18:10:00  -7.00  -4.97  -620.444705    2      1      
iter:  18  18:13:19  -7.63  -5.29  -620.444734    2      1      

Converged after 18 iterations.

Dipole moment: (-36.928411, -37.062396, 1.052721) |e|*Ang

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

Kinetic:       +663.702623
Potential:     -823.608111
External:        +0.000000
XC:            -492.529014
Entropy (-ST):   -0.358247
Local:          +32.168892
--------------------------
Free energy:   -620.623857
Extrapolated:  -620.444734

Fermi level: -5.76403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.95941    0.19463
  0   298     -5.84957    0.15593
  0   299     -5.66566    0.06048
  0   300     -5.30315    0.00219

  1   297     -6.01662    0.41153
  1   298     -5.90979    0.36052
  1   299     -5.66311    0.11872
  1   300     -5.30059    0.00427



Forces in eV/Ang:
  0 O    -0.00005   -0.00014    1.96733
  1 Ti   -0.00005   -0.00024   -3.04196
  2 Ti    0.00012   -0.00114    3.28823
  3 O    -2.36471   -0.00054   -1.02870
  4 O     2.36439   -0.00056   -1.02864
  5 O    -0.00080   -0.00899    0.72291
  6 O    -0.00039    0.00000   -1.92632
  7 Ti    0.00230    0.01611    2.33936
  8 Ti    0.00014    0.09695   -0.48983
  9 O    -0.69041    0.00218   -0.06165
 10 O     0.68202    0.00580   -0.07238
 11 O    -0.01571    0.01177   -1.16229
 12 O    -0.00857   -0.08235    0.37368
 13 Ti   -0.00160    0.01872   -0.69918
 14 Ti   -0.00512   -0.02939   -0.75936
 15 O     0.00071    0.01357    0.13578
 16 O    -0.00346   -0.00854    0.15210
 17 O    -0.00322    0.04510    1.21776
 18 O     0.00788    0.16446    0.97066
 19 Ti   -0.01203   -0.12605   -0.79804
 20 Ti    0.01350   -1.22527   -2.05525
 21 O    -0.35991    0.17487    0.35764
 22 O     0.34736    0.17596    0.37137
 23 O    -0.00172    0.35502    0.20174
 24 O     0.00001    0.00061    1.96472
 25 Ti    0.00000    0.00124   -3.02855
 26 Ti    0.00015   -0.00008    3.28502
 27 O    -2.36418    0.00075   -1.02812
 28 O     2.36384    0.00078   -1.02809
 29 O    -0.00126    0.00138    0.70682
 30 O    -0.00021    0.00587   -1.92268
 31 Ti    0.00249    0.01159    2.37093
 32 Ti   -0.00109   -0.05049   -0.51846
 33 O    -0.72910   -0.00457   -0.04188
 34 O     0.72252   -0.00644   -0.05037
 35 O    -0.01738    0.01330   -1.15554
 36 O    -0.00486    0.02857    0.43154
 37 Ti    0.00511    0.12714   -0.67581
 38 Ti   -0.00103    0.01536   -0.78859
 39 O    -0.04142    0.00467    0.13542
 40 O     0.05181   -0.00839    0.13882
 41 O    -0.00338    0.01557    0.60192
 42 O    -0.00695    0.01408    1.00619
 43 Ti   -0.00657   -0.51420   -1.04055
 44 Ti   -0.15091    0.06859   -2.10987
 45 O    -0.78951    1.12679    0.93233
 46 O     0.83286    1.19401    0.88054
 47 O    -0.00273   -0.05630    0.67421
 48 O     0.00001    0.00002    1.96777
 49 Ti   -0.00007   -0.00151   -3.03141
 50 Ti    0.00013    0.00190    3.28612
 51 O    -2.36446   -0.00030   -1.02813
 52 O     2.36411   -0.00027   -1.02804
 53 O    -0.00146    0.01201    0.71962
 54 O    -0.00032   -0.00169   -1.92188
 55 Ti    0.00394   -0.02174    2.35842
 56 Ti   -0.00097   -0.04474   -0.58528
 57 O    -0.73305    0.01561   -0.02164
 58 O     0.72485    0.01384   -0.03426
 59 O    -0.01271    0.04229   -1.17571
 60 O     0.00454    0.03936    0.37188
 61 Ti   -0.00514   -0.14094   -0.61730
 62 Ti    0.00272    0.03241   -0.70777
 63 O     0.00050   -0.01348    0.12169
 64 O    -0.00930   -0.00747    0.12420
 65 O     0.01359   -0.01924    1.11352
 66 O    -0.00245   -0.06761    0.95872
 67 Ti    0.01127    0.50551   -1.03198
 68 Ti    0.00212    1.02191   -1.29953
 69 O    -0.92434   -1.37900    0.84139
 70 O     0.85155   -1.29393    0.83838
 71 O     0.02369   -0.28201    0.13711
 72 O     0.61685    0.12986    0.60513
 73 N    -0.80149   -0.27045   -0.94482
 74 O     0.29021    0.18945   -0.12820
 75 N     0.06173    0.12037    0.21661

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.214837    2.693694   26.129930    ( 0.0000,  0.0000,  0.0000)
  73 N      2.382249    2.965083   25.407106    ( 0.0000,  0.0000,  0.0000)
  74 O      3.623514    5.175711   24.793102    ( 0.0000,  0.0000,  0.0000)
  75 N      3.125256    4.368190   24.067717    ( 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  18:45:32  -3.64   +inf  -620.485649    3      1      
iter:   2  18:48:51  -3.85  -3.22  -620.404987    3      1      
iter:   3  18:52:11  -4.29  -3.01  -620.446941    3      1      
iter:   4  18:55:30  -4.89  -3.82  -620.439854    2      1      
iter:   5  18:58:49  -4.92  -4.14  -620.437827    3      1      
iter:   6  19:02:08  -5.28  -4.29  -620.436247    2      1      
iter:   7  19:05:27  -5.48  -4.24  -620.439941    2      1      
iter:   8  19:08:46  -5.86  -4.41  -620.438179    2      1      
iter:   9  19:12:06  -6.26  -4.68  -620.438516    2      1      
iter:  10  19:15:24  -6.44  -4.78  -620.438561    2      1      
iter:  11  19:18:44  -6.82  -5.01  -620.438392    2      1      
iter:  12  19:22:03  -7.09  -5.16  -620.438329    2      1      
iter:  13  19:25:22  -7.24  -5.23  -620.438379    2      1      
iter:  14  19:28:42  -7.54  -5.39  -620.438396    2      1      

Converged after 14 iterations.

Dipole moment: (-36.927680, -37.062560, 1.058424) |e|*Ang

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

Kinetic:       +664.030907
Potential:     -823.863163
External:        +0.000000
XC:            -492.597804
Entropy (-ST):   -0.358473
Local:          +32.170901
--------------------------
Free energy:   -620.617633
Extrapolated:  -620.438396

Fermi level: -5.75860

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.95410    0.19467
  0   298     -5.84436    0.15604
  0   299     -5.65952    0.06017
  0   300     -5.30424    0.00234

  1   297     -6.01133    0.41157
  1   298     -5.90455    0.36065
  1   299     -5.65693    0.11808
  1   300     -5.30171    0.00456



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96794
  1 Ti   -0.00005   -0.00023   -3.04249
  2 Ti    0.00012   -0.00114    3.28879
  3 O    -2.36431   -0.00055   -1.02842
  4 O     2.36399   -0.00056   -1.02837
  5 O    -0.00079   -0.00900    0.72246
  6 O    -0.00038   -0.00000   -1.92655
  7 Ti    0.00230    0.01612    2.33823
  8 Ti    0.00014    0.09699   -0.49136
  9 O    -0.69043    0.00219   -0.06196
 10 O     0.68204    0.00580   -0.07268
 11 O    -0.01573    0.01176   -1.16277
 12 O    -0.00857   -0.08245    0.37385
 13 Ti   -0.00157    0.01885   -0.69973
 14 Ti   -0.00515   -0.02935   -0.75961
 15 O     0.00060    0.01355    0.13628
 16 O    -0.00335   -0.00856    0.15260
 17 O    -0.00314    0.04501    1.21810
 18 O     0.00777    0.16437    0.97128
 19 Ti   -0.01207   -0.12589   -0.80179
 20 Ti    0.01358   -1.22355   -2.05687
 21 O    -0.35953    0.17486    0.35758
 22 O     0.34705    0.17571    0.37142
 23 O    -0.00156    0.35457    0.20337
 24 O     0.00002    0.00062    1.96534
 25 Ti    0.00000    0.00124   -3.02911
 26 Ti    0.00015   -0.00008    3.28557
 27 O    -2.36377    0.00074   -1.02785
 28 O     2.36343    0.00079   -1.02782
 29 O    -0.00126    0.00138    0.70639
 30 O    -0.00022    0.00587   -1.92292
 31 Ti    0.00250    0.01160    2.36983
 32 Ti   -0.00109   -0.05049   -0.52002
 33 O    -0.72913   -0.00458   -0.04217
 34 O     0.72255   -0.00645   -0.05066
 35 O    -0.01740    0.01330   -1.15592
 36 O    -0.00487    0.02860    0.43174
 37 Ti    0.00513    0.12778   -0.67581
 38 Ti   -0.00106    0.01541   -0.78911
 39 O    -0.04132    0.00472    0.13585
 40 O     0.05170   -0.00834    0.13929
 41 O    -0.00324    0.01570    0.60170
 42 O    -0.00701    0.01416    1.00693
 43 Ti   -0.00615   -0.51454   -1.04450
 44 Ti   -0.15141    0.06654   -2.12578
 45 O    -0.78816    1.12450    0.93233
 46 O     0.83157    1.19215    0.88094
 47 O    -0.00172   -0.05607    0.67476
 48 O     0.00002    0.00002    1.96837
 49 Ti   -0.00007   -0.00152   -3.03196
 50 Ti    0.00013    0.00190    3.28668
 51 O    -2.36405   -0.00030   -1.02786
 52 O     2.36370   -0.00027   -1.02777
 53 O    -0.00146    0.01202    0.71917
 54 O    -0.00033   -0.00168   -1.92212
 55 Ti    0.00394   -0.02174    2.35735
 56 Ti   -0.00097   -0.04478   -0.58683
 57 O    -0.73309    0.01562   -0.02192
 58 O     0.72489    0.01385   -0.03454
 59 O    -0.01271    0.04230   -1.17616
 60 O     0.00454    0.03941    0.37209
 61 Ti   -0.00512   -0.14164   -0.61755
 62 Ti    0.00270    0.03241   -0.70821
 63 O     0.00058   -0.01355    0.12215
 64 O    -0.00938   -0.00754    0.12469
 65 O     0.01362   -0.01940    1.11437
 66 O    -0.00249   -0.06760    0.95946
 67 Ti    0.01221    0.50570   -1.03655
 68 Ti    0.00182    1.02140   -1.30251
 69 O    -0.92350   -1.37762    0.84092
 70 O     0.84981   -1.29197    0.83813
 71 O     0.02396   -0.28194    0.13799
 72 O     0.65728    0.11503    0.61903
 73 N    -0.85532   -0.28621   -0.99350
 74 O     0.35295    0.30378   -0.05432
 75 N     0.00369    0.00936    0.17349

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.227334    2.675713   26.112583    ( 0.0000,  0.0000,  0.0000)
  73 N      2.389000    3.000247   25.424936    ( 0.0000,  0.0000,  0.0000)
  74 O      3.602799    5.149888   24.806688    ( 0.0000,  0.0000,  0.0000)
  75 N      3.130598    4.369438   24.050637    ( 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  19:40:45  -1.82   +inf  -620.685143    4      1      
iter:   2  19:44:04  -2.36  -2.69  -620.338872    4      1      
iter:   3  19:47:23  -2.79  -2.80  -620.455709    3      1      
iter:   4  19:50:42  -2.98  -2.98  -620.346144    3      1      
iter:   5  19:54:01  -3.39  -3.04  -620.375315    3      1      
iter:   6  19:57:20  -3.45  -3.39  -620.368345    3      1      
iter:   7  20:00:39  -3.69  -3.42  -620.375784    2      1      
iter:   8  20:03:57  -4.07  -3.59  -620.378209    3      1      
iter:   9  20:07:16  -4.31  -3.66  -620.373150    3      1      
iter:  10  20:10:35  -4.74  -3.92  -620.370059    2      1      
iter:  11  20:13:54  -4.91  -4.19  -620.372178    3      1      
iter:  12  20:17:13  -5.37  -4.24  -620.370893    2      1      
iter:  13  20:20:32  -5.68  -4.32  -620.371815    2      1      
iter:  14  20:23:51  -5.70  -4.47  -620.370961    2      1      
iter:  15  20:27:10  -6.17  -4.55  -620.370843    2      1      
iter:  16  20:30:28  -6.33  -4.60  -620.371066    2      1      
iter:  17  20:33:47  -6.49  -4.98  -620.371124    2      1      
iter:  18  20:37:06  -6.98  -5.02  -620.370746    2      1      
iter:  19  20:40:24  -7.24  -5.06  -620.370942    2      1      
iter:  20  20:43:43  -7.39  -5.27  -620.370840    2      1      
iter:  21  20:47:02  -7.46  -5.32  -620.370982    2      1      

Converged after 21 iterations.

Dipole moment: (-36.923274, -37.069803, 1.094966) |e|*Ang

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

Kinetic:       +666.072094
Potential:     -825.414981
External:        +0.000000
XC:            -493.020170
Entropy (-ST):   -0.363272
Local:          +32.173711
--------------------------
Free energy:   -620.552617
Extrapolated:  -620.370982

Fermi level: -5.72460

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.92044    0.19475
  0   298     -5.81081    0.15625
  0   299     -5.61986    0.05772
  0   300     -5.32511    0.00402

  1   297     -5.97766    0.41167
  1   298     -5.87092    0.36090
  1   299     -5.61685    0.11288
  1   300     -5.32304    0.00787



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96757
  1 Ti   -0.00005   -0.00023   -3.04215
  2 Ti    0.00012   -0.00113    3.29008
  3 O    -2.36462   -0.00055   -1.02865
  4 O     2.36430   -0.00056   -1.02860
  5 O    -0.00078   -0.00902    0.72240
  6 O    -0.00038   -0.00001   -1.92688
  7 Ti    0.00230    0.01613    2.33847
  8 Ti    0.00011    0.09708   -0.49069
  9 O    -0.69041    0.00218   -0.06183
 10 O     0.68203    0.00580   -0.07256
 11 O    -0.01575    0.01176   -1.16220
 12 O    -0.00852   -0.08266    0.37410
 13 Ti   -0.00154    0.01968   -0.69952
 14 Ti   -0.00503   -0.02891   -0.76122
 15 O    -0.00032    0.01342    0.13671
 16 O    -0.00240   -0.00876    0.15298
 17 O    -0.00277    0.04367    1.21600
 18 O     0.00740    0.16339    0.97455
 19 Ti   -0.01256   -0.12656   -0.81034
 20 Ti    0.01234   -1.20904   -2.06047
 21 O    -0.35577    0.17392    0.36070
 22 O     0.34351    0.17508    0.37501
 23 O     0.00042    0.35140    0.21568
 24 O     0.00002    0.00061    1.96497
 25 Ti   -0.00000    0.00126   -3.02874
 26 Ti    0.00015   -0.00009    3.28685
 27 O    -2.36408    0.00074   -1.02808
 28 O     2.36375    0.00079   -1.02804
 29 O    -0.00125    0.00139    0.70630
 30 O    -0.00022    0.00587   -1.92323
 31 Ti    0.00250    0.01163    2.37015
 32 Ti   -0.00112   -0.05050   -0.51907
 33 O    -0.72914   -0.00458   -0.04198
 34 O     0.72256   -0.00646   -0.05048
 35 O    -0.01742    0.01331   -1.15526
 36 O    -0.00492    0.02873    0.43145
 37 Ti    0.00484    0.12885   -0.67346
 38 Ti   -0.00096    0.01506   -0.79108
 39 O    -0.04260    0.00473    0.13602
 40 O     0.05301   -0.00837    0.13949
 41 O    -0.00276    0.01645    0.59837
 42 O    -0.00741    0.01487    1.01000
 43 Ti   -0.00433   -0.51303   -1.05597
 44 Ti   -0.14186    0.06834   -2.23157
 45 O    -0.77428    1.10605    0.93036
 46 O     0.81682    1.17118    0.87664
 47 O    -0.00089   -0.05486    0.68532
 48 O     0.00002    0.00002    1.96800
 49 Ti   -0.00007   -0.00154   -3.03160
 50 Ti    0.00013    0.00190    3.28797
 51 O    -2.36436   -0.00030   -1.02808
 52 O     2.36402   -0.00027   -1.02800
 53 O    -0.00145    0.01203    0.71913
 54 O    -0.00033   -0.00168   -1.92245
 55 Ti    0.00394   -0.02178    2.35765
 56 Ti   -0.00099   -0.04487   -0.58616
 57 O    -0.73308    0.01563   -0.02173
 58 O     0.72489    0.01386   -0.03436
 59 O    -0.01270    0.04231   -1.17550
 60 O     0.00458    0.03945    0.37245
 61 Ti   -0.00520   -0.14342   -0.61723
 62 Ti    0.00271    0.03237   -0.71052
 63 O    -0.00054   -0.01341    0.12242
 64 O    -0.00826   -0.00735    0.12503
 65 O     0.01386   -0.01937    1.11483
 66 O    -0.00276   -0.06706    0.96325
 67 Ti    0.01623    0.50520   -1.04652
 68 Ti   -0.00062    1.01396   -1.30563
 69 O    -0.91759   -1.36811    0.84618
 70 O     0.83767   -1.27313    0.83838
 71 O     0.02370   -0.28013    0.14652
 72 O     0.97994   -0.03465    0.67847
 73 N    -1.27178   -0.28529   -1.09381
 74 O     0.68250    1.02551    0.32295
 75 N    -0.23112   -0.56153   -0.07945

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.221528    2.688294   26.124376    ( 0.0000,  0.0000,  0.0000)
  73 N      2.379348    2.974913   25.413085    ( 0.0000,  0.0000,  0.0000)
  74 O      3.618088    5.170373   24.796079    ( 0.0000,  0.0000,  0.0000)
  75 N      3.129155    4.367731   24.063723    ( 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  21:06:06  -2.01   +inf  -620.873804    4      1      
iter:   2  21:09:26  -1.82  -2.14  -622.117586    31     1      
iter:   3  21:12:45  -2.49  -2.18  -620.774598    31     1      
iter:   4  21:16:05  -2.91  -2.59  -620.610888    3      1      
iter:   5  21:19:24  -2.81  -2.74  -620.429725    3      1      
iter:   6  21:22:43  -3.56  -3.24  -620.481003    2      1      
iter:   7  21:26:02  -3.19  -3.07  -620.414890    3      1      
iter:   8  21:29:20  -3.81  -3.36  -620.440152    3      1      
iter:   9  21:32:40  -3.92  -3.42  -620.465094    3      1      
iter:  10  21:35:58  -3.93  -3.25  -620.441396    2      1      
iter:  11  21:39:17  -3.96  -3.52  -620.419811    2      1      
iter:  12  21:42:36  -4.61  -3.72  -620.436272    2      1      
iter:  13  21:45:58  -4.77  -3.67  -620.423338    3      1      
iter:  14  21:49:18  -5.21  -3.99  -620.426039    2      1      
iter:  15  21:52:37  -5.37  -4.17  -620.425910    2      1      
iter:  16  21:55:56  -5.61  -4.29  -620.427004    2      1      
iter:  17  21:59:14  -5.83  -4.36  -620.426818    2      1      
iter:  18  22:02:33  -6.18  -4.44  -620.426183    2      1      
iter:  19  22:05:52  -6.34  -4.63  -620.425907    2      1      
iter:  20  22:09:10  -6.67  -4.72  -620.426393    2      1      
iter:  21  22:12:29  -6.90  -4.94  -620.426250    2      1      
iter:  22  22:15:48  -7.08  -5.06  -620.426409    2      1      
iter:  23  22:19:07  -7.31  -5.17  -620.426309    2      1      
iter:  24  22:22:26  -7.49  -5.27  -620.426374    2      1      

Converged after 24 iterations.

Dipole moment: (-36.925495, -37.057488, 1.054525) |e|*Ang

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

Kinetic:       +663.985390
Potential:     -823.818452
External:        +0.000000
XC:            -492.584021
Entropy (-ST):   -0.360349
Local:          +32.170884
--------------------------
Free energy:   -620.606548
Extrapolated:  -620.426374

Fermi level: -5.76222

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.95765    0.19465
  0   298     -5.84816    0.15612
  0   299     -5.66125    0.05934
  0   300     -5.33139    0.00295

  1   297     -6.01483    0.41153
  1   298     -5.90829    0.36073
  1   299     -5.65858    0.11638
  1   300     -5.32899    0.00576



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96783
  1 Ti   -0.00005   -0.00024   -3.04172
  2 Ti    0.00012   -0.00114    3.28856
  3 O    -2.36415   -0.00055   -1.02862
  4 O     2.36383   -0.00056   -1.02857
  5 O    -0.00079   -0.00900    0.72314
  6 O    -0.00039   -0.00001   -1.92583
  7 Ti    0.00230    0.01611    2.33918
  8 Ti    0.00014    0.09708   -0.49015
  9 O    -0.69044    0.00218   -0.06158
 10 O     0.68205    0.00580   -0.07230
 11 O    -0.01573    0.01179   -1.16192
 12 O    -0.00856   -0.08237    0.37465
 13 Ti   -0.00155    0.01915   -0.69955
 14 Ti   -0.00511   -0.02924   -0.76001
 15 O     0.00029    0.01352    0.13633
 16 O    -0.00302   -0.00861    0.15264
 17 O    -0.00304    0.04482    1.21781
 18 O     0.00765    0.16434    0.97184
 19 Ti   -0.01222   -0.12507   -0.80164
 20 Ti    0.01308   -1.22163   -2.05605
 21 O    -0.35917    0.17431    0.35784
 22 O     0.34669    0.17537    0.37180
 23 O    -0.00087    0.35457    0.20429
 24 O     0.00001    0.00062    1.96521
 25 Ti    0.00000    0.00123   -3.02829
 26 Ti    0.00015   -0.00008    3.28535
 27 O    -2.36361    0.00074   -1.02805
 28 O     2.36328    0.00078   -1.02802
 29 O    -0.00126    0.00138    0.70707
 30 O    -0.00021    0.00587   -1.92218
 31 Ti    0.00249    0.01168    2.37087
 32 Ti   -0.00109   -0.05050   -0.51873
 33 O    -0.72915   -0.00457   -0.04174
 34 O     0.72257   -0.00644   -0.05023
 35 O    -0.01740    0.01331   -1.15498
 36 O    -0.00488    0.02865    0.43256
 37 Ti    0.00501    0.12775   -0.67541
 38 Ti   -0.00103    0.01527   -0.78992
 39 O    -0.04174    0.00474    0.13580
 40 O     0.05213   -0.00833    0.13922
 41 O    -0.00314    0.01591    0.60163
 42 O    -0.00710    0.01440    1.00767
 43 Ti   -0.00549   -0.51533   -1.04465
 44 Ti   -0.14550    0.06274   -2.15797
 45 O    -0.78601    1.12194    0.93195
 46 O     0.82898    1.18853    0.88104
 47 O    -0.00088   -0.05529    0.67694
 48 O     0.00002    0.00002    1.96826
 49 Ti   -0.00007   -0.00151   -3.03115
 50 Ti    0.00013    0.00190    3.28645
 51 O    -2.36389   -0.00030   -1.02805
 52 O     2.36354   -0.00027   -1.02797
 53 O    -0.00145    0.01202    0.71988
 54 O    -0.00032   -0.00168   -1.92140
 55 Ti    0.00394   -0.02182    2.35838
 56 Ti   -0.00097   -0.04487   -0.58562
 57 O    -0.73311    0.01561   -0.02150
 58 O     0.72491    0.01384   -0.03411
 59 O    -0.01271    0.04229   -1.17527
 60 O     0.00455    0.03932    0.37290
 61 Ti   -0.00516   -0.14192   -0.61775
 62 Ti    0.00269    0.03244   -0.70881
 63 O     0.00019   -0.01351    0.12211
 64 O    -0.00898   -0.00749    0.12465
 65 O     0.01368   -0.01946    1.11482
 66 O    -0.00256   -0.06775    0.96020
 67 Ti    0.01313    0.50564   -1.03735
 68 Ti    0.00128    1.02226   -1.30316
 69 O    -0.92300   -1.37673    0.84309
 70 O     0.84793   -1.28888    0.83997
 71 O     0.02379   -0.28258    0.13917
 72 O     0.36176    0.19674    0.40239
 73 N    -0.61331   -0.32970   -0.73736
 74 O     0.41481    0.44061    0.03438
 75 N    -0.10819   -0.13624    0.10809

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.208275    2.708190   26.140808    ( 0.0000,  0.0000,  0.0000)
  73 N      2.372481    2.940131   25.394563    ( 0.0000,  0.0000,  0.0000)
  74 O      3.638680    5.193926   24.782385    ( 0.0000,  0.0000,  0.0000)
  75 N      3.124383    4.367299   24.081103    ( 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  22:41:51  -1.77   +inf  -620.941095    4      1      
iter:   2  22:45:10  -1.79  -2.16  -621.832383    31     1      
iter:   3  22:48:29  -2.48  -2.28  -620.870360    4      1      
iter:   4  22:51:48  -2.78  -2.60  -620.671526    3      1      
iter:   5  22:55:07  -2.78  -2.74  -620.472981    3      1      
iter:   6  22:58:26  -3.45  -3.20  -620.534147    3      1      
iter:   7  23:01:45  -3.15  -3.03  -620.458857    3      1      
iter:   8  23:05:04  -3.65  -3.22  -620.464893    3      1      
iter:   9  23:08:24  -3.74  -3.41  -620.537658    3      1      
iter:  10  23:11:43  -3.76  -3.11  -620.494291    2      1      
iter:  11  23:15:03  -3.77  -3.41  -620.463656    3      1      
iter:  12  23:18:22  -4.46  -3.55  -620.475515    3      1      
iter:  13  23:21:41  -4.77  -3.82  -620.472886    3      1      
iter:  14  23:25:01  -5.00  -3.95  -620.474459    2      1      
iter:  15  23:28:20  -5.14  -4.09  -620.472796    2      1      
iter:  16  23:31:39  -5.59  -4.21  -620.473813    2      1      
iter:  17  23:34:58  -5.75  -4.34  -620.473501    2      1      
iter:  18  23:38:18  -6.13  -4.45  -620.473092    2      1      
iter:  19  23:41:37  -6.22  -4.60  -620.473363    2      1      
iter:  20  23:44:56  -6.84  -4.73  -620.473469    2      1      
iter:  21  23:48:15  -6.64  -4.78  -620.473024    2      1      
iter:  22  23:51:35  -6.77  -4.89  -620.473440    2      1      
iter:  23  23:54:54  -7.12  -5.12  -620.473450    2      1      
iter:  24  23:58:14  -7.48  -5.20  -620.473383    2      1      

Converged after 24 iterations.

Dipole moment: (-36.929210, -37.047978, 1.014765) |e|*Ang

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

Kinetic:       +661.961479
Potential:     -822.272024
External:        +0.000000
XC:            -492.150883
Entropy (-ST):   -0.356827
Local:          +32.166458
--------------------------
Free energy:   -620.651797
Extrapolated:  -620.473383

Fermi level: -5.79935

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.99440    0.19456
  0   298     -5.88462    0.15581
  0   299     -5.70304    0.06139
  0   300     -5.31602    0.00175

  1   297     -6.05167    0.41144
  1   298     -5.94486    0.36034
  1   299     -5.70068    0.12069
  1   300     -5.31328    0.00342



Forces in eV/Ang:
  0 O    -0.00005   -0.00015    1.96878
  1 Ti   -0.00005   -0.00024   -3.04114
  2 Ti    0.00012   -0.00114    3.28741
  3 O    -2.36445   -0.00055   -1.02817
  4 O     2.36413   -0.00056   -1.02812
  5 O    -0.00080   -0.00899    0.72373
  6 O    -0.00039    0.00000   -1.92523
  7 Ti    0.00229    0.01608    2.33875
  8 Ti    0.00017    0.09698   -0.49007
  9 O    -0.69035    0.00219   -0.06152
 10 O     0.68196    0.00580   -0.07224
 11 O    -0.01572    0.01181   -1.16213
 12 O    -0.00859   -0.08194    0.37443
 13 Ti   -0.00159    0.01855   -0.69811
 14 Ti   -0.00519   -0.02965   -0.75659
 15 O     0.00100    0.01363    0.13591
 16 O    -0.00374   -0.00847    0.15224
 17 O    -0.00330    0.04600    1.21879
 18 O     0.00789    0.16516    0.96822
 19 Ti   -0.01174   -0.12382   -0.79168
 20 Ti    0.01290   -1.23425   -2.05042
 21 O    -0.36236    0.17479    0.35462
 22 O     0.34974    0.17564    0.36804
 23 O    -0.00304    0.35762    0.19184
 24 O     0.00001    0.00061    1.96619
 25 Ti    0.00000    0.00122   -3.02773
 26 Ti    0.00015   -0.00008    3.28421
 27 O    -2.36392    0.00074   -1.02759
 28 O     2.36358    0.00078   -1.02756
 29 O    -0.00126    0.00137    0.70772
 30 O    -0.00021    0.00587   -1.92161
 31 Ti    0.00248    0.01164    2.37038
 32 Ti   -0.00106   -0.05047   -0.51891
 33 O    -0.72905   -0.00455   -0.04171
 34 O     0.72246   -0.00640   -0.05020
 35 O    -0.01738    0.01330   -1.15524
 36 O    -0.00483    0.02854    0.43280
 37 Ti    0.00520    0.12588   -0.67638
 38 Ti   -0.00111    0.01547   -0.78633
 39 O    -0.04076    0.00482    0.13556
 40 O     0.05112   -0.00821    0.13893
 41 O    -0.00358    0.01534    0.60467
 42 O    -0.00673    0.01387    1.00426
 43 Ti   -0.00570   -0.51744   -1.03222
 44 Ti   -0.15425    0.05819   -2.05002
 45 O    -0.79882    1.14004    0.93341
 46 O     0.84163    1.20695    0.88315
 47 O    -0.00139   -0.05607    0.66719
 48 O     0.00002    0.00003    1.96922
 49 Ti   -0.00007   -0.00148   -3.03058
 50 Ti    0.00013    0.00190    3.28531
 51 O    -2.36420   -0.00030   -1.02760
 52 O     2.36385   -0.00027   -1.02751
 53 O    -0.00146    0.01201    0.72045
 54 O    -0.00032   -0.00169   -1.92081
 55 Ti    0.00393   -0.02177    2.35792
 56 Ti   -0.00094   -0.04478   -0.58553
 57 O    -0.73301    0.01558   -0.02147
 58 O     0.72481    0.01381   -0.03408
 59 O    -0.01271    0.04226   -1.17555
 60 O     0.00452    0.03902    0.37257
 61 Ti   -0.00506   -0.13964   -0.61700
 62 Ti    0.00264    0.03253   -0.70489
 63 O     0.00107   -0.01367    0.12177
 64 O    -0.00986   -0.00769    0.12422
 65 O     0.01347   -0.01950    1.11374
 66 O    -0.00231   -0.06831    0.95620
 67 Ti    0.00887    0.50624   -1.02653
 68 Ti    0.00420    1.02997   -1.29955
 69 O    -0.92747   -1.38456    0.83689
 70 O     0.85913   -1.30709    0.83986
 71 O     0.02414   -0.28461    0.13078
 72 O    -0.02137    0.25444    0.21755
 73 N    -0.08771   -0.25453   -0.47189
 74 O     0.08541   -0.18549   -0.22779
 75 N     0.12862    0.36528    0.25000

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.209101    2.706927   26.138719    ( 0.0000,  0.0000,  0.0000)
  73 N      2.373603    2.944369   25.395592    ( 0.0000,  0.0000,  0.0000)
  74 O      3.636623    5.190273   24.784569    ( 0.0000,  0.0000,  0.0000)
  75 N      3.125209    4.368084   24.079130    ( 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  00:11:07  -3.62   +inf  -620.530872    2      1      
iter:   2  00:14:26  -3.74  -3.13  -620.436873    3      1      
iter:   3  00:17:46  -4.22  -2.94  -620.480640    3      1      
iter:   4  00:21:04  -4.83  -3.76  -620.471546    2      1      
iter:   5  00:24:23  -5.00  -4.11  -620.471948    3      1      
iter:   6  00:27:42  -5.10  -4.29  -620.468215    2      1      
iter:   7  00:31:01  -5.53  -4.21  -620.469974    2      1      
iter:   8  00:34:20  -5.77  -4.43  -620.469897    2      1      
iter:   9  00:37:38  -6.02  -4.64  -620.470620    2      1      
iter:  10  00:40:58  -6.50  -4.77  -620.470465    2      1      
iter:  11  00:44:17  -6.69  -4.89  -620.470417    2      1      
iter:  12  00:47:36  -7.06  -5.07  -620.470412    2      1      
iter:  13  00:50:55  -7.23  -5.19  -620.470599    2      1      
iter:  14  00:54:14  -7.33  -5.29  -620.470486    2      1      
iter:  15  00:57:32  -7.83  -5.35  -620.470484    2      1      

Converged after 15 iterations.

Dipole moment: (-36.928722, -37.048721, 1.021606) |e|*Ang

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

Kinetic:       +662.355439
Potential:     -822.577046
External:        +0.000000
XC:            -492.238763
Entropy (-ST):   -0.356807
Local:          +32.168289
--------------------------
Free energy:   -620.648888
Extrapolated:  -620.470484

Fermi level: -5.79283

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.98805    0.19460
  0   298     -5.87836    0.15593
  0   299     -5.69596    0.06114
  0   300     -5.31372    0.00183

  1   297     -6.04530    0.41149
  1   298     -5.93857    0.36050
  1   299     -5.69357    0.12017
  1   300     -5.31100    0.00356



Forces in eV/Ang:
  0 O    -0.00004   -0.00014    1.96840
  1 Ti   -0.00005   -0.00024   -3.04297
  2 Ti    0.00012   -0.00114    3.28745
  3 O    -2.36415   -0.00055   -1.02819
  4 O     2.36383   -0.00056   -1.02814
  5 O    -0.00080   -0.00899    0.72289
  6 O    -0.00038   -0.00000   -1.92619
  7 Ti    0.00229    0.01610    2.33827
  8 Ti    0.00016    0.09697   -0.49147
  9 O    -0.69043    0.00219   -0.06182
 10 O     0.68203    0.00580   -0.07254
 11 O    -0.01572    0.01179   -1.16283
 12 O    -0.00859   -0.08219    0.37393
 13 Ti   -0.00157    0.01861   -0.70000
 14 Ti   -0.00518   -0.02959   -0.75876
 15 O     0.00092    0.01360    0.13596
 16 O    -0.00366   -0.00851    0.15229
 17 O    -0.00326    0.04591    1.21915
 18 O     0.00786    0.16509    0.96890
 19 Ti   -0.01178   -0.12376   -0.79446
 20 Ti    0.01302   -1.23291   -2.05252
 21 O    -0.36189    0.17472    0.35493
 22 O     0.34931    0.17546    0.36840
 23 O    -0.00295    0.35700    0.19370
 24 O     0.00002    0.00061    1.96580
 25 Ti    0.00000    0.00122   -3.02961
 26 Ti    0.00015   -0.00008    3.28424
 27 O    -2.36361    0.00074   -1.02762
 28 O     2.36327    0.00078   -1.02759
 29 O    -0.00126    0.00137    0.70686
 30 O    -0.00021    0.00587   -1.92255
 31 Ti    0.00249    0.01162    2.36990
 32 Ti   -0.00107   -0.05047   -0.52026
 33 O    -0.72913   -0.00456   -0.04200
 34 O     0.72255   -0.00642   -0.05049
 35 O    -0.01739    0.01330   -1.15594
 36 O    -0.00484    0.02857    0.43227
 37 Ti    0.00519    0.12645   -0.67769
 38 Ti   -0.00111    0.01547   -0.78842
 39 O    -0.04080    0.00485    0.13566
 40 O     0.05116   -0.00820    0.13905
 41 O    -0.00348    0.01545    0.60422
 42 O    -0.00682    0.01405    1.00505
 43 Ti   -0.00586   -0.51747   -1.03559
 44 Ti   -0.15294    0.06069   -2.06669
 45 O    -0.79698    1.13777    0.93351
 46 O     0.84006    1.20483    0.88311
 47 O    -0.00161   -0.05560    0.66922
 48 O     0.00002    0.00002    1.96883
 49 Ti   -0.00007   -0.00149   -3.03245
 50 Ti    0.00013    0.00190    3.28535
 51 O    -2.36389   -0.00030   -1.02762
 52 O     2.36355   -0.00027   -1.02754
 53 O    -0.00146    0.01201    0.71960
 54 O    -0.00032   -0.00168   -1.92175
 55 Ti    0.00393   -0.02174    2.35742
 56 Ti   -0.00095   -0.04477   -0.58693
 57 O    -0.73309    0.01559   -0.02176
 58 O     0.72489    0.01382   -0.03437
 59 O    -0.01271    0.04227   -1.17624
 60 O     0.00452    0.03919    0.37213
 61 Ti   -0.00508   -0.14023   -0.61859
 62 Ti    0.00266    0.03252   -0.70718
 63 O     0.00104   -0.01369    0.12189
 64 O    -0.00983   -0.00770    0.12438
 65 O     0.01351   -0.01965    1.11451
 66 O    -0.00236   -0.06834    0.95693
 67 Ti    0.00950    0.50621   -1.02963
 68 Ti    0.00372    1.02923   -1.30139
 69 O    -0.92717   -1.38406    0.83807
 70 O     0.85779   -1.30480    0.84009
 71 O     0.02411   -0.28457    0.13249
 72 O     0.07544    0.23824    0.27516
 73 N    -0.19027   -0.26329   -0.52791
 74 O     0.15917   -0.06948   -0.16525
 75 N     0.06686    0.26601    0.21163

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.216510    2.696882   26.123927    ( 0.0000,  0.0000,  0.0000)
  73 N      2.381527    2.975422   25.404698    ( 0.0000,  0.0000,  0.0000)
  74 O      3.621518    5.164210   24.800285    ( 0.0000,  0.0000,  0.0000)
  75 N      3.130611    4.373480   24.064377    ( 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  01:13:55  -1.94   +inf  -620.860948    4      1      
iter:   2  01:17:15  -2.46  -2.65  -620.423131    4      1      
iter:   3  01:20:35  -2.91  -3.03  -620.477324    3      1      
iter:   4  01:23:54  -3.07  -3.12  -620.399953    3      1      
iter:   5  01:27:13  -3.51  -2.99  -620.444804    3      1      
iter:   6  01:30:32  -3.57  -3.34  -620.451460    3      1      
iter:   7  01:33:51  -3.71  -3.33  -620.431291    2      1      
iter:   8  01:37:09  -4.11  -3.58  -620.426572    3      1      
iter:   9  01:40:28  -4.38  -3.82  -620.429944    2      1      
iter:  10  01:43:47  -4.77  -3.92  -620.428371    3      1      
iter:  11  01:47:06  -4.96  -4.17  -620.428285    2      1      
iter:  12  01:50:25  -5.36  -4.34  -620.428209    2      1      
iter:  13  01:53:44  -5.69  -4.39  -620.428587    2      1      
iter:  14  01:57:03  -5.86  -4.45  -620.427761    2      1      
iter:  15  02:00:22  -6.11  -4.43  -620.428857    2      1      
iter:  16  02:03:41  -6.20  -4.56  -620.427822    2      1      
iter:  17  02:06:59  -6.48  -4.66  -620.428426    2      1      
iter:  18  02:10:18  -6.66  -4.83  -620.428469    2      1      
iter:  19  02:13:37  -7.06  -5.04  -620.428242    2      1      
iter:  20  02:16:55  -7.31  -5.30  -620.428158    2      1      
iter:  21  02:20:15  -7.39  -5.41  -620.428152    2      1      
iter:  22  02:23:34  -7.72  -5.59  -620.428200    2      1      

Converged after 22 iterations.

Dipole moment: (-36.925002, -37.054651, 1.064330) |e|*Ang

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

Kinetic:       +664.829150
Potential:     -824.473708
External:        +0.000000
XC:            -492.775999
Entropy (-ST):   -0.358938
Local:          +32.171826
--------------------------
Free energy:   -620.607669
Extrapolated:  -620.428200

Fermi level: -5.75307

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.94873    0.19470
  0   298     -5.83972    0.15645
  0   299     -5.65252    0.05953
  0   300     -5.31067    0.00263

  1   297     -6.00593    0.41161
  1   298     -5.89970    0.36111
  1   299     -5.64983    0.11672
  1   300     -5.30820    0.00514



Forces in eV/Ang:
  0 O    -0.00004   -0.00014    1.96793
  1 Ti   -0.00005   -0.00023   -3.04268
  2 Ti    0.00012   -0.00113    3.28874
  3 O    -2.36456   -0.00055   -1.02845
  4 O     2.36425   -0.00056   -1.02839
  5 O    -0.00079   -0.00901    0.72299
  6 O    -0.00038   -0.00000   -1.92632
  7 Ti    0.00230    0.01613    2.33823
  8 Ti    0.00013    0.09702   -0.49257
  9 O    -0.69072    0.00217   -0.06164
 10 O     0.68233    0.00579   -0.07237
 11 O    -0.01573    0.01178   -1.16154
 12 O    -0.00855   -0.08280    0.37604
 13 Ti   -0.00155    0.01946   -0.70266
 14 Ti   -0.00509   -0.02908   -0.76369
 15 O     0.00004    0.01340    0.13722
 16 O    -0.00278   -0.00873    0.15352
 17 O    -0.00301    0.04439    1.22055
 18 O     0.00765    0.16440    0.97555
 19 Ti   -0.01206   -0.12351   -0.80590
 20 Ti    0.01306   -1.22154   -2.06020
 21 O    -0.35871    0.17393    0.35865
 22 O     0.34629    0.17483    0.37246
 23 O    -0.00153    0.35407    0.20458
 24 O     0.00002    0.00062    1.96533
 25 Ti    0.00000    0.00123   -3.02930
 26 Ti    0.00015   -0.00008    3.28552
 27 O    -2.36403    0.00074   -1.02787
 28 O     2.36370    0.00079   -1.02784
 29 O    -0.00125    0.00139    0.70693
 30 O    -0.00022    0.00588   -1.92267
 31 Ti    0.00250    0.01159    2.36987
 32 Ti   -0.00110   -0.05050   -0.52121
 33 O    -0.72943   -0.00457   -0.04180
 34 O     0.72285   -0.00644   -0.05030
 35 O    -0.01741    0.01333   -1.15458
 36 O    -0.00491    0.02873    0.43390
 37 Ti    0.00502    0.12868   -0.67735
 38 Ti   -0.00100    0.01526   -0.79366
 39 O    -0.04203    0.00477    0.13664
 40 O     0.05243   -0.00832    0.14006
 41 O    -0.00297    0.01620    0.60262
 42 O    -0.00712    0.01493    1.01166
 43 Ti   -0.00533   -0.51790   -1.04997
 44 Ti   -0.14804    0.07084   -2.17012
 45 O    -0.78416    1.12102    0.93438
 46 O     0.82754    1.18806    0.88378
 47 O    -0.00114   -0.05415    0.68059
 48 O     0.00002    0.00002    1.96836
 49 Ti   -0.00007   -0.00152   -3.03216
 50 Ti    0.00013    0.00190    3.28663
 51 O    -2.36431   -0.00030   -1.02788
 52 O     2.36397   -0.00027   -1.02779
 53 O    -0.00145    0.01202    0.71973
 54 O    -0.00033   -0.00169   -1.92189
 55 Ti    0.00394   -0.02175    2.35737
 56 Ti   -0.00098   -0.04480   -0.58807
 57 O    -0.73337    0.01562   -0.02155
 58 O     0.72518    0.01386   -0.03417
 59 O    -0.01271    0.04230   -1.17485
 60 O     0.00455    0.03954    0.37443
 61 Ti   -0.00517   -0.14306   -0.62048
 62 Ti    0.00274    0.03242   -0.71292
 63 O    -0.00006   -0.01348    0.12299
 64 O    -0.00873   -0.00746    0.12555
 65 O     0.01374   -0.01954    1.11851
 66 O    -0.00266   -0.06810    0.96423
 67 Ti    0.01427    0.50649   -1.04344
 68 Ti    0.00053    1.02395   -1.30800
 69 O    -0.92313   -1.37813    0.84544
 70 O     0.84671   -1.28822    0.84077
 71 O     0.02372   -0.28374    0.14116
 72 O     0.58109    0.13792    0.54355
 73 N    -0.82598   -0.31887   -0.93308
 74 O     0.55770    0.68749    0.25310
 75 N    -0.25714   -0.37754   -0.07918

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.210334    2.704468   26.133083    ( 0.0000,  0.0000,  0.0000)
  73 N      2.377034    2.954433   25.398733    ( 0.0000,  0.0000,  0.0000)
  74 O      3.631687    5.180896   24.790036    ( 0.0000,  0.0000,  0.0000)
  75 N      3.127433    4.370376   24.074181    ( 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  03:13:16  -2.28   +inf  -620.543232    4      1      
iter:   2  03:16:35  -2.30  -2.44  -621.061916    4      1      
iter:   3  03:19:54  -3.11  -2.60  -620.714204    4      1      
iter:   4  03:23:13  -3.14  -2.74  -620.493175    3      1      
iter:   5  03:26:32  -3.77  -3.21  -620.535934    2      1      
iter:   6  03:29:50  -3.61  -3.03  -620.546113    3      1      
iter:   7  03:33:10  -3.65  -2.98  -620.451016    3      1      
iter:   8  03:36:28  -3.74  -3.40  -620.437367    3      1      
iter:   9  03:39:47  -3.94  -3.12  -620.432182    3      1      
iter:  10  03:43:06  -4.14  -3.14  -620.471377    2      1      
iter:  11  03:46:25  -4.64  -3.60  -620.461817    2      1      
iter:  12  03:49:44  -4.87  -3.82  -620.459373    3      1      
iter:  13  03:53:02  -4.89  -4.11  -620.460044    2      1      
iter:  14  03:56:21  -5.52  -4.19  -620.460478    2      1      
iter:  15  03:59:40  -5.69  -4.23  -620.459201    2      1      
iter:  16  04:02:59  -6.30  -4.42  -620.459091    2      1      
iter:  17  04:06:18  -6.59  -4.50  -620.459323    2      1      
iter:  18  04:09:37  -6.55  -4.56  -620.459078    2      1      
iter:  19  04:12:57  -6.90  -4.68  -620.459341    2      1      
iter:  20  04:16:16  -6.70  -4.74  -620.459316    2      1      
iter:  21  04:19:36  -7.13  -4.93  -620.459315    2      1      
iter:  22  04:22:55  -7.23  -5.05  -620.459352    2      1      
iter:  23  04:26:15  -7.36  -5.31  -620.459348    2      1      
iter:  24  04:29:34  -7.76  -5.43  -620.459319    2      1      

Converged after 24 iterations.

Dipole moment: (-36.927807, -37.053439, 1.045945) |e|*Ang

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

Kinetic:       +663.575360
Potential:     -823.516661
External:        +0.000000
XC:            -492.507339
Entropy (-ST):   -0.357039
Local:          +32.167840
--------------------------
Free energy:   -620.637839
Extrapolated:  -620.459319

Fermi level: -5.77019

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.96562    0.19465
  0   298     -5.85641    0.15625
  0   299     -5.67206    0.06059
  0   300     -5.30118    0.00202

  1   297     -6.02284    0.41155
  1   298     -5.91647    0.36087
  1   299     -5.66956    0.11898
  1   300     -5.29854    0.00394



Forces in eV/Ang:
  0 O    -0.00004   -0.00014    1.96820
  1 Ti   -0.00005   -0.00024   -3.04257
  2 Ti    0.00012   -0.00114    3.28795
  3 O    -2.36446   -0.00055   -1.02866
  4 O     2.36414   -0.00056   -1.02861
  5 O    -0.00080   -0.00899    0.72289
  6 O    -0.00038   -0.00001   -1.92641
  7 Ti    0.00229    0.01610    2.33839
  8 Ti    0.00015    0.09701   -0.49203
  9 O    -0.69070    0.00218   -0.06182
 10 O     0.68231    0.00579   -0.07254
 11 O    -0.01572    0.01180   -1.16195
 12 O    -0.00858   -0.08253    0.37551
 13 Ti   -0.00157    0.01897   -0.70182
 14 Ti   -0.00513   -0.02933   -0.76207
 15 O     0.00042    0.01353    0.13645
 16 O    -0.00316   -0.00860    0.15277
 17 O    -0.00320    0.04512    1.22099
 18 O     0.00781    0.16488    0.97340
 19 Ti   -0.01187   -0.12392   -0.79962
 20 Ti    0.01316   -1.22844   -2.05682
 21 O    -0.36063    0.17453    0.35726
 22 O     0.34809    0.17538    0.37082
 23 O    -0.00246    0.35605    0.19947
 24 O     0.00001    0.00062    1.96561
 25 Ti    0.00000    0.00122   -3.02919
 26 Ti    0.00015   -0.00008    3.28473
 27 O    -2.36393    0.00074   -1.02809
 28 O     2.36359    0.00079   -1.02806
 29 O    -0.00126    0.00138    0.70684
 30 O    -0.00021    0.00587   -1.92277
 31 Ti    0.00249    0.01164    2.37005
 32 Ti   -0.00108   -0.05049   -0.52075
 33 O    -0.72940   -0.00457   -0.04198
 34 O     0.72282   -0.00643   -0.05047
 35 O    -0.01739    0.01331   -1.15503
 36 O    -0.00486    0.02865    0.43368
 37 Ti    0.00513    0.12781   -0.67807
 38 Ti   -0.00106    0.01541   -0.79188
 39 O    -0.04153    0.00470    0.13595
 40 O     0.05192   -0.00836    0.13934
 41 O    -0.00332    0.01567    0.60363
 42 O    -0.00691    0.01437    1.00960
 43 Ti   -0.00568   -0.51740   -1.04184
 44 Ti   -0.15224    0.06387   -2.10323
 45 O    -0.79216    1.13134    0.93493
 46 O     0.83549    1.19877    0.88483
 47 O    -0.00136   -0.05536    0.67494
 48 O     0.00002    0.00001    1.96864
 49 Ti   -0.00007   -0.00150   -3.03204
 50 Ti    0.00013    0.00190    3.28584
 51 O    -2.36421   -0.00030   -1.02809
 52 O     2.36387   -0.00027   -1.02801
 53 O    -0.00145    0.01201    0.71961
 54 O    -0.00032   -0.00168   -1.92198
 55 Ti    0.00394   -0.02177    2.35757
 56 Ti   -0.00096   -0.04480   -0.58749
 57 O    -0.73336    0.01561   -0.02173
 58 O     0.72516    0.01384   -0.03434
 59 O    -0.01271    0.04228   -1.17531
 60 O     0.00453    0.03941    0.37375
 61 Ti   -0.00512   -0.14179   -0.61984
 62 Ti    0.00269    0.03245   -0.71077
 63 O     0.00035   -0.01351    0.12222
 64 O    -0.00913   -0.00752    0.12472
 65 O     0.01358   -0.01935    1.11725
 66 O    -0.00248   -0.06813    0.96166
 67 Ti    0.01144    0.50624   -1.03561
 68 Ti    0.00241    1.02687   -1.30495
 69 O    -0.92550   -1.38180    0.84181
 70 O     0.85348   -1.29852    0.84116
 71 O     0.02386   -0.28417    0.13718
 72 O     0.43143    0.16331    0.51928
 73 N    -0.57007   -0.23452   -0.79894
 74 O     0.35400    0.24213    0.00675
 75 N    -0.07452    0.02194    0.07238

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.213401    2.700988   26.128402    ( 0.0000,  0.0000,  0.0000)
  73 N      2.377961    2.963370   25.403159    ( 0.0000,  0.0000,  0.0000)
  74 O      3.627326    5.174600   24.794167    ( 0.0000,  0.0000,  0.0000)
  75 N      3.129369    4.370839   24.069556    ( 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  04:42:45  -3.01   +inf  -620.521126    2      1      
iter:   2  04:46:05  -3.38  -3.06  -620.412164    3      1      
iter:   3  04:49:24  -3.84  -2.88  -620.460230    3      1      
iter:   4  04:52:42  -4.27  -3.62  -620.446917    3      1      
iter:   5  04:56:01  -4.49  -3.93  -620.449610    3      1      
iter:   6  04:59:20  -4.62  -4.00  -620.440760    2      1      
iter:   7  05:02:39  -4.98  -3.89  -620.445251    2      1      
iter:   8  05:05:58  -5.31  -4.19  -620.444880    2      1      
iter:   9  05:09:16  -5.47  -4.32  -620.446690    2      1      
iter:  10  05:12:35  -6.02  -4.58  -620.446494    2      1      
iter:  11  05:15:54  -6.25  -4.67  -620.446329    2      1      
iter:  12  05:19:13  -6.45  -4.89  -620.446351    2      1      
iter:  13  05:22:32  -6.69  -5.00  -620.446609    2      1      
iter:  14  05:25:50  -6.92  -4.98  -620.446264    2      1      
iter:  15  05:29:09  -7.16  -5.01  -620.446461    2      1      
iter:  16  05:32:28  -7.50  -5.22  -620.446504    2      1      

Converged after 16 iterations.

Dipole moment: (-36.927237, -37.056155, 1.056416) |e|*Ang

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

Kinetic:       +664.104172
Potential:     -823.923938
External:        +0.000000
XC:            -492.618432
Entropy (-ST):   -0.357715
Local:          +32.170552
--------------------------
Free energy:   -620.625361
Extrapolated:  -620.446504

Fermi level: -5.76024

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.95592    0.19471
  0   298     -5.84665    0.15634
  0   299     -5.66083    0.06002
  0   300     -5.30483    0.00231

  1   297     -6.01313    0.41162
  1   298     -5.90671    0.36100
  1   299     -5.65824    0.11779
  1   300     -5.30229    0.00451



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96855
  1 Ti   -0.00005   -0.00023   -3.04255
  2 Ti    0.00012   -0.00113    3.28900
  3 O    -2.36427   -0.00055   -1.02814
  4 O     2.36395   -0.00056   -1.02808
  5 O    -0.00079   -0.00900    0.72297
  6 O    -0.00038    0.00001   -1.92637
  7 Ti    0.00230    0.01613    2.33787
  8 Ti    0.00014    0.09705   -0.49279
  9 O    -0.69063    0.00219   -0.06182
 10 O     0.68225    0.00580   -0.07255
 11 O    -0.01573    0.01178   -1.16233
 12 O    -0.00857   -0.08269    0.37530
 13 Ti   -0.00156    0.01914   -0.70241
 14 Ti   -0.00513   -0.02938   -0.76249
 15 O     0.00037    0.01350    0.13680
 16 O    -0.00311   -0.00862    0.15310
 17 O    -0.00310    0.04492    1.22052
 18 O     0.00771    0.16460    0.97363
 19 Ti   -0.01199   -0.12439   -0.80323
 20 Ti    0.01321   -1.22496   -2.05894
 21 O    -0.35970    0.17446    0.35767
 22 O     0.34719    0.17525    0.37142
 23 O    -0.00194    0.35494    0.20298
 24 O     0.00002    0.00062    1.96596
 25 Ti    0.00000    0.00125   -3.02915
 26 Ti    0.00015   -0.00009    3.28580
 27 O    -2.36374    0.00075   -1.02755
 28 O     2.36340    0.00079   -1.02752
 29 O    -0.00126    0.00138    0.70693
 30 O    -0.00022    0.00587   -1.92272
 31 Ti    0.00250    0.01166    2.36952
 32 Ti   -0.00109   -0.05051   -0.52146
 33 O    -0.72935   -0.00456   -0.04201
 34 O     0.72277   -0.00642   -0.05050
 35 O    -0.01740    0.01331   -1.15541
 36 O    -0.00489    0.02866    0.43331
 37 Ti    0.00508    0.12822   -0.67800
 38 Ti   -0.00105    0.01539   -0.79244
 39 O    -0.04148    0.00472    0.13630
 40 O     0.05187   -0.00835    0.13972
 41 O    -0.00315    0.01584    0.60265
 42 O    -0.00706    0.01451    1.00968
 43 Ti   -0.00576   -0.51709   -1.04633
 44 Ti   -0.14843    0.06704   -2.12928
 45 O    -0.78847    1.12629    0.93371
 46 O     0.83193    1.19345    0.88350
 47 O    -0.00128   -0.05508    0.67724
 48 O     0.00002    0.00002    1.96898
 49 Ti   -0.00007   -0.00153   -3.03201
 50 Ti    0.00013    0.00189    3.28689
 51 O    -2.36401   -0.00030   -1.02756
 52 O     2.36367   -0.00027   -1.02748
 53 O    -0.00145    0.01201    0.71970
 54 O    -0.00033   -0.00169   -1.92194
 55 Ti    0.00394   -0.02182    2.35702
 56 Ti   -0.00097   -0.04482   -0.58828
 57 O    -0.73330    0.01559   -0.02176
 58 O     0.72510    0.01382   -0.03437
 59 O    -0.01271    0.04230   -1.17570
 60 O     0.00454    0.03955    0.37357
 61 Ti   -0.00515   -0.14234   -0.62024
 62 Ti    0.00271    0.03256   -0.71130
 63 O     0.00040   -0.01353    0.12262
 64 O    -0.00919   -0.00753    0.12515
 65 O     0.01364   -0.01952    1.11739
 66 O    -0.00255   -0.06799    0.96202
 67 Ti    0.01255    0.50648   -1.03948
 68 Ti    0.00160    1.02442   -1.30627
 69 O    -0.92442   -1.37976    0.84247
 70 O     0.85047   -1.29344    0.84050
 71 O     0.02389   -0.28342    0.13942
 72 O     0.55475    0.12863    0.55614
 73 N    -0.70748   -0.30211   -0.94457
 74 O     0.44495    0.41034    0.06886
 75 N    -0.14254   -0.10307    0.04729

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.226181    2.686510   26.109122    ( 0.0000,  0.0000,  0.0000)
  73 N      2.381342    2.998986   25.421049    ( 0.0000,  0.0000,  0.0000)
  74 O      3.609719    5.149804   24.810528    ( 0.0000,  0.0000,  0.0000)
  75 N      3.137121    4.372367   24.050995    ( 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  05:44:51  -1.82   +inf  -620.592482    3      1      
iter:   2  05:48:09  -2.37  -2.76  -620.353549    2      1      
iter:   3  05:51:28  -2.77  -2.70  -620.443777    3      1      
iter:   4  05:54:47  -3.06  -3.07  -620.373820    3      1      
iter:   5  05:58:05  -3.36  -3.29  -620.415424    3      1      
iter:   6  06:01:24  -3.43  -3.24  -620.379712    3      1      
iter:   7  06:04:43  -3.79  -3.35  -620.383068    3      1      
iter:   8  06:08:01  -4.12  -3.72  -620.386410    2      1      
iter:   9  06:11:19  -4.36  -3.77  -620.385329    2      1      
iter:  10  06:14:38  -4.76  -4.01  -620.384592    2      1      
iter:  11  06:17:57  -5.02  -4.12  -620.383711    2      1      
iter:  12  06:21:16  -5.29  -4.38  -620.383091    2      1      
iter:  13  06:24:35  -5.64  -4.40  -620.384915    2      1      
iter:  14  06:27:54  -5.83  -4.39  -620.383303    2      1      
iter:  15  06:31:13  -6.11  -4.67  -620.383616    2      1      
iter:  16  06:34:31  -6.47  -4.70  -620.383357    2      1      
iter:  17  06:37:50  -6.60  -4.81  -620.383399    2      1      
iter:  18  06:41:10  -7.05  -4.98  -620.383396    2      1      
iter:  19  06:44:29  -7.21  -5.05  -620.383424    2      1      
iter:  20  06:47:49  -7.03  -5.20  -620.383410    2      1      
iter:  21  06:51:08  -7.33  -5.18  -620.383263    2      1      
iter:  22  06:54:27  -7.76  -5.34  -620.383340    2      1      

Converged after 22 iterations.

Dipole moment: (-36.924543, -37.066157, 1.087484) |e|*Ang

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

Kinetic:       +665.719880
Potential:     -825.152032
External:        +0.000000
XC:            -492.943418
Entropy (-ST):   -0.363557
Local:          +32.174009
--------------------------
Free energy:   -620.565119
Extrapolated:  -620.383340

Fermi level: -5.73158

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.92733    0.19473
  0   298     -5.81753    0.15613
  0   299     -5.62707    0.05782
  0   300     -5.33224    0.00402

  1   297     -5.98453    0.41164
  1   298     -5.87769    0.36076
  1   299     -5.62408    0.11309
  1   300     -5.33019    0.00789



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96723
  1 Ti   -0.00005   -0.00024   -3.04249
  2 Ti    0.00012   -0.00114    3.28946
  3 O    -2.36460   -0.00055   -1.02878
  4 O     2.36428   -0.00056   -1.02873
  5 O    -0.00078   -0.00902    0.72213
  6 O    -0.00038   -0.00002   -1.92696
  7 Ti    0.00230    0.01611    2.33905
  8 Ti    0.00012    0.09709   -0.48973
  9 O    -0.69028    0.00217   -0.06188
 10 O     0.68189    0.00579   -0.07260
 11 O    -0.01574    0.01174   -1.16236
 12 O    -0.00851   -0.08254    0.37333
 13 Ti   -0.00151    0.01978   -0.69905
 14 Ti   -0.00504   -0.02873   -0.76055
 15 O    -0.00008    0.01337    0.13627
 16 O    -0.00264   -0.00881    0.15253
 17 O    -0.00268    0.04363    1.21454
 18 O     0.00735    0.16327    0.97280
 19 Ti   -0.01258   -0.12566   -0.80824
 20 Ti    0.01177   -1.20894   -2.05838
 21 O    -0.35615    0.17365    0.36040
 22 O     0.34383    0.17484    0.37465
 23 O     0.00012    0.35109    0.21366
 24 O     0.00002    0.00061    1.96462
 25 Ti   -0.00000    0.00126   -3.02909
 26 Ti    0.00015   -0.00008    3.28623
 27 O    -2.36406    0.00074   -1.02821
 28 O     2.36373    0.00078   -1.02818
 29 O    -0.00125    0.00139    0.70600
 30 O    -0.00022    0.00587   -1.92330
 31 Ti    0.00251    0.01162    2.37076
 32 Ti   -0.00111   -0.05049   -0.51806
 33 O    -0.72900   -0.00460   -0.04202
 34 O     0.72242   -0.00649   -0.05052
 35 O    -0.01741    0.01333   -1.15539
 36 O    -0.00492    0.02874    0.43076
 37 Ti    0.00474    0.12841   -0.67304
 38 Ti   -0.00096    0.01494   -0.79041
 39 O    -0.04246    0.00482    0.13567
 40 O     0.05286   -0.00827    0.13912
 41 O    -0.00266    0.01660    0.59830
 42 O    -0.00742    0.01493    1.00850
 43 Ti   -0.00379   -0.51258   -1.05327
 44 Ti   -0.13491    0.07277   -2.22273
 45 O    -0.77428    1.10617    0.92954
 46 O     0.81675    1.17012    0.87814
 47 O     0.00042   -0.05446    0.68348
 48 O     0.00002    0.00002    1.96766
 49 Ti   -0.00008   -0.00153   -3.03195
 50 Ti    0.00013    0.00190    3.28736
 51 O    -2.36434   -0.00030   -1.02822
 52 O     2.36400   -0.00027   -1.02813
 53 O    -0.00145    0.01204    0.71889
 54 O    -0.00033   -0.00167   -1.92252
 55 Ti    0.00394   -0.02176    2.35827
 56 Ti   -0.00099   -0.04488   -0.58521
 57 O    -0.73295    0.01566   -0.02177
 58 O     0.72475    0.01390   -0.03440
 59 O    -0.01270    0.04230   -1.17565
 60 O     0.00459    0.03935    0.37177
 61 Ti   -0.00523   -0.14313   -0.61723
 62 Ti    0.00269    0.03226   -0.71006
 63 O    -0.00036   -0.01343    0.12207
 64 O    -0.00845   -0.00736    0.12464
 65 O     0.01387   -0.01958    1.11376
 66 O    -0.00276   -0.06718    0.96164
 67 Ti    0.01620    0.50394   -1.04415
 68 Ti   -0.00049    1.01481   -1.30407
 69 O    -0.91841   -1.36875    0.84474
 70 O     0.83809   -1.27313    0.83872
 71 O     0.02363   -0.28035    0.14528
 72 O     0.80250    0.00223    0.62985
 73 N    -1.11705   -0.31199   -1.01054
 74 O     0.65568    0.92095    0.26736
 75 N    -0.28972   -0.53439   -0.07045

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.218531    2.697393   26.123700    ( 0.0000,  0.0000,  0.0000)
  73 N      2.376368    2.973699   25.408411    ( 0.0000,  0.0000,  0.0000)
  74 O      3.623427    5.168805   24.798981    ( 0.0000,  0.0000,  0.0000)
  75 N      3.131860    4.370685   24.064166    ( 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  07:19:07  -2.03   +inf  -620.673478    4      1      
iter:   2  07:22:26  -1.97  -2.24  -621.491268    31     1      
iter:   3  07:25:45  -2.78  -2.42  -620.864205    4      1      
iter:   4  07:29:03  -2.90  -2.62  -620.578350    4      1      
iter:   5  07:32:22  -3.04  -2.85  -620.466506    3      1      
iter:   6  07:35:40  -3.71  -3.19  -620.534814    3      1      
iter:   7  07:38:59  -3.19  -2.94  -620.403603    3      1      
iter:   8  07:42:18  -3.74  -3.05  -620.424972    3      1      
iter:   9  07:45:37  -3.99  -3.43  -620.464112    3      1      
iter:  10  07:48:56  -4.11  -3.31  -620.429925    3      1      
iter:  11  07:52:15  -4.27  -3.69  -620.438519    3      1      
iter:  12  07:55:34  -4.56  -3.81  -620.429364    2      1      
iter:  13  07:58:53  -4.99  -3.90  -620.435337    2      1      
iter:  14  08:02:12  -5.36  -4.11  -620.433130    2      1      
iter:  15  08:05:32  -5.66  -4.22  -620.433958    2      1      
iter:  16  08:08:51  -5.84  -4.36  -620.433686    2      1      
iter:  17  08:12:11  -6.16  -4.46  -620.433511    2      1      
iter:  18  08:15:31  -6.18  -4.58  -620.433163    2      1      
iter:  19  08:18:51  -6.63  -4.72  -620.433403    2      1      
iter:  20  08:22:10  -6.98  -4.78  -620.433347    2      1      
iter:  21  08:25:30  -6.65  -4.84  -620.433681    2      1      
iter:  22  08:28:49  -7.24  -5.07  -620.433570    2      1      
iter:  23  08:32:06  -7.57  -5.28  -620.433570    2      1      

Converged after 23 iterations.

Dipole moment: (-36.926376, -37.055728, 1.052805) |e|*Ang

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

Kinetic:       +663.990993
Potential:     -823.827881
External:        +0.000000
XC:            -492.587776
Entropy (-ST):   -0.359964
Local:          +32.171077
--------------------------
Free energy:   -620.613552
Extrapolated:  -620.433570

Fermi level: -5.76391

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.95933    0.19464
  0   298     -5.84976    0.15608
  0   299     -5.66349    0.05958
  0   300     -5.32742    0.00279

  1   297     -6.01655    0.41154
  1   298     -5.90990    0.36067
  1   299     -5.66083    0.11686
  1   300     -5.32501    0.00545



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96824
  1 Ti   -0.00005   -0.00024   -3.04080
  2 Ti    0.00012   -0.00114    3.28864
  3 O    -2.36462   -0.00055   -1.02843
  4 O     2.36430   -0.00056   -1.02838
  5 O    -0.00079   -0.00901    0.72339
  6 O    -0.00039    0.00000   -1.92542
  7 Ti    0.00230    0.01611    2.33906
  8 Ti    0.00014    0.09699   -0.48994
  9 O    -0.69043    0.00218   -0.06155
 10 O     0.68204    0.00580   -0.07228
 11 O    -0.01572    0.01179   -1.16174
 12 O    -0.00855   -0.08242    0.37438
 13 Ti   -0.00155    0.01926   -0.69903
 14 Ti   -0.00511   -0.02909   -0.75947
 15 O     0.00050    0.01347    0.13587
 16 O    -0.00323   -0.00867    0.15218
 17 O    -0.00300    0.04450    1.21723
 18 O     0.00764    0.16422    0.97183
 19 Ti   -0.01216   -0.12433   -0.80033
 20 Ti    0.01285   -1.22167   -2.05495
 21 O    -0.35934    0.17407    0.35813
 22 O     0.34684    0.17525    0.37202
 23 O    -0.00108    0.35449    0.20325
 24 O     0.00001    0.00062    1.96564
 25 Ti    0.00000    0.00124   -3.02738
 26 Ti    0.00015   -0.00008    3.28543
 27 O    -2.36409    0.00074   -1.02786
 28 O     2.36376    0.00079   -1.02783
 29 O    -0.00126    0.00138    0.70731
 30 O    -0.00021    0.00588   -1.92179
 31 Ti    0.00249    0.01161    2.37069
 32 Ti   -0.00109   -0.05049   -0.51854
 33 O    -0.72910   -0.00458   -0.04176
 34 O     0.72252   -0.00644   -0.05025
 35 O    -0.01739    0.01332   -1.15482
 36 O    -0.00488    0.02866    0.43218
 37 Ti    0.00497    0.12764   -0.67475
 38 Ti   -0.00103    0.01517   -0.78943
 39 O    -0.04176    0.00475    0.13531
 40 O     0.05216   -0.00831    0.13872
 41 O    -0.00311    0.01605    0.60157
 42 O    -0.00709    0.01449    1.00768
 43 Ti   -0.00515   -0.51584   -1.04313
 44 Ti   -0.14444    0.06696   -2.15243
 45 O    -0.78568    1.12173    0.93230
 46 O     0.82877    1.18823    0.88270
 47 O    -0.00014   -0.05511    0.67666
 48 O     0.00002    0.00003    1.96867
 49 Ti   -0.00007   -0.00151   -3.03024
 50 Ti    0.00013    0.00190    3.28654
 51 O    -2.36437   -0.00030   -1.02787
 52 O     2.36402   -0.00027   -1.02778
 53 O    -0.00145    0.01202    0.72013
 54 O    -0.00032   -0.00169   -1.92099
 55 Ti    0.00394   -0.02176    2.35820
 56 Ti   -0.00097   -0.04479   -0.58540
 57 O    -0.73305    0.01562   -0.02150
 58 O     0.72486    0.01385   -0.03412
 59 O    -0.01271    0.04227   -1.17510
 60 O     0.00456    0.03932    0.37270
 61 Ti   -0.00517   -0.14192   -0.61744
 62 Ti    0.00268    0.03234   -0.70849
 63 O     0.00021   -0.01345    0.12162
 64 O    -0.00901   -0.00743    0.12416
 65 O     0.01371   -0.01938    1.11458
 66 O    -0.00261   -0.06782    0.96033
 67 Ti    0.01344    0.50551   -1.03621
 68 Ti    0.00114    1.02312   -1.30233
 69 O    -0.92348   -1.37749    0.84316
 70 O     0.84777   -1.28879    0.84001
 71 O     0.02365   -0.28291    0.13887
 72 O     0.36611    0.17961    0.41783
 73 N    -0.60135   -0.30608   -0.75218
 74 O     0.44676    0.46063    0.04280
 75 N    -0.16227   -0.14626    0.09554

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.218810    2.697708   26.122279    ( 0.0000,  0.0000,  0.0000)
  73 N      2.375938    2.977312   25.410726    ( 0.0000,  0.0000,  0.0000)
  74 O      3.622848    5.166878   24.800138    ( 0.0000,  0.0000,  0.0000)
  75 N      3.132710    4.371330   24.063030    ( 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  08:44:38  -3.99   +inf  -620.461786    3      1      
iter:   2  08:47:57  -4.15  -3.34  -620.400398    3      1      
iter:   3  08:51:16  -4.63  -3.16  -620.432562    2      1      
iter:   4  08:54:34  -5.19  -4.11  -620.428681    2      1      
iter:   5  08:57:53  -5.42  -4.32  -620.429725    2      1      
iter:   6  09:01:12  -5.46  -4.44  -620.428001    2      1      
iter:   7  09:04:30  -5.91  -4.48  -620.428402    2      1      
iter:   8  09:07:49  -6.09  -4.57  -620.428722    2      1      
iter:   9  09:11:08  -6.54  -4.93  -620.428857    2      1      
iter:  10  09:14:27  -6.91  -5.00  -620.428723    2      1      
iter:  11  09:17:46  -7.24  -5.10  -620.428920    2      1      
iter:  12  09:21:01  -7.42  -5.18  -620.428796    2      1      

Converged after 12 iterations.

Dipole moment: (-36.926389, -37.056997, 1.059103) |e|*Ang

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

Kinetic:       +664.243709
Potential:     -824.024557
External:        +0.000000
XC:            -492.641838
Entropy (-ST):   -0.360216
Local:          +32.173997
--------------------------
Free energy:   -620.608904
Extrapolated:  -620.428796

Fermi level: -5.75804

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.95354    0.19466
  0   298     -5.84395    0.15610
  0   299     -5.65717    0.05938
  0   300     -5.32576    0.00291

  1   297     -6.01076    0.41157
  1   298     -5.90409    0.36071
  1   299     -5.65447    0.11644
  1   300     -5.32340    0.00568



Forces in eV/Ang:
  0 O    -0.00005   -0.00015    1.96743
  1 Ti   -0.00005   -0.00024   -3.04284
  2 Ti    0.00012   -0.00115    3.28840
  3 O    -2.36455   -0.00055   -1.02862
  4 O     2.36424   -0.00056   -1.02857
  5 O    -0.00079   -0.00901    0.72262
  6 O    -0.00038   -0.00002   -1.92630
  7 Ti    0.00230    0.01611    2.33872
  8 Ti    0.00013    0.09699   -0.49110
  9 O    -0.69038    0.00218   -0.06165
 10 O     0.68199    0.00579   -0.07237
 11 O    -0.01572    0.01176   -1.16239
 12 O    -0.00854   -0.08252    0.37392
 13 Ti   -0.00153    0.01928   -0.70036
 14 Ti   -0.00511   -0.02912   -0.76114
 15 O     0.00040    0.01344    0.13625
 16 O    -0.00313   -0.00870    0.15255
 17 O    -0.00295    0.04456    1.21709
 18 O     0.00761    0.16413    0.97174
 19 Ti   -0.01222   -0.12460   -0.80273
 20 Ti    0.01279   -1.22046   -2.05608
 21 O    -0.35892    0.17406    0.35849
 22 O     0.34646    0.17509    0.37243
 23 O    -0.00102    0.35389    0.20485
 24 O     0.00001    0.00061    1.96481
 25 Ti    0.00000    0.00124   -3.02947
 26 Ti    0.00015   -0.00008    3.28517
 27 O    -2.36402    0.00074   -1.02805
 28 O     2.36369    0.00078   -1.02802
 29 O    -0.00126    0.00138    0.70653
 30 O    -0.00021    0.00587   -1.92265
 31 Ti    0.00250    0.01158    2.37035
 32 Ti   -0.00109   -0.05048   -0.51966
 33 O    -0.72908   -0.00459   -0.04182
 34 O     0.72249   -0.00646   -0.05032
 35 O    -0.01739    0.01332   -1.15546
 36 O    -0.00489    0.02869    0.43175
 37 Ti    0.00496    0.12789   -0.67582
 38 Ti   -0.00102    0.01521   -0.79095
 39 O    -0.04178    0.00479    0.13575
 40 O     0.05216   -0.00829    0.13918
 41 O    -0.00301    0.01611    0.60108
 42 O    -0.00713    0.01461    1.00775
 43 Ti   -0.00506   -0.51530   -1.04582
 44 Ti   -0.14287    0.06855   -2.16084
 45 O    -0.78447    1.12023    0.93245
 46 O     0.82763    1.18642    0.88250
 47 O    -0.00019   -0.05491    0.67766
 48 O     0.00002    0.00002    1.96787
 49 Ti   -0.00007   -0.00151   -3.03232
 50 Ti    0.00013    0.00190    3.28630
 51 O    -2.36430   -0.00030   -1.02806
 52 O     2.36396   -0.00027   -1.02797
 53 O    -0.00145    0.01202    0.71936
 54 O    -0.00032   -0.00167   -1.92186
 55 Ti    0.00394   -0.02171    2.35786
 56 Ti   -0.00097   -0.04479   -0.58658
 57 O    -0.73303    0.01564   -0.02157
 58 O     0.72483    0.01387   -0.03419
 59 O    -0.01271    0.04229   -1.17572
 60 O     0.00456    0.03940    0.37226
 61 Ti   -0.00517   -0.14219   -0.61864
 62 Ti    0.00269    0.03238   -0.71022
 63 O     0.00022   -0.01349    0.12211
 64 O    -0.00902   -0.00747    0.12464
 65 O     0.01371   -0.01962    1.11475
 66 O    -0.00259   -0.06779    0.96029
 67 Ti    0.01375    0.50520   -1.03860
 68 Ti    0.00099    1.02221   -1.30339
 69 O    -0.92318   -1.37681    0.84344
 70 O     0.84689   -1.28725    0.84033
 71 O     0.02371   -0.28258    0.13994
 72 O     0.44080    0.14690    0.47795
 73 N    -0.67475   -0.30970   -0.83493
 74 O     0.46786    0.51055    0.08310
 75 N    -0.19735   -0.20898    0.06467

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.216831    2.701127   26.123919    ( 0.0000,  0.0000,  0.0000)
  73 N      2.374708    2.975731   25.410223    ( 0.0000,  0.0000,  0.0000)
  74 O      3.625534    5.168748   24.798880    ( 0.0000,  0.0000,  0.0000)
  75 N      3.132226    4.371951   24.064879    ( 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  09:32:09  -3.88   +inf  -620.431005    3      1      
iter:   2  09:35:28  -4.50  -4.02  -620.439106    3      1      
iter:   3  09:38:47  -4.90  -3.99  -620.430786    2      1      
iter:   4  09:42:06  -5.20  -4.18  -620.433358    2      1      
iter:   5  09:45:24  -5.31  -4.54  -620.433824    2      1      
iter:   6  09:48:43  -5.73  -4.66  -620.433819    2      1      
iter:   7  09:52:03  -6.13  -4.76  -620.433382    2      1      
iter:   8  09:55:22  -6.38  -5.05  -620.433189    2      1      
iter:   9  09:58:41  -6.84  -5.04  -620.433584    2      1      
iter:  10  10:02:00  -7.13  -5.24  -620.433312    2      1      
iter:  11  10:05:19  -7.48  -5.35  -620.433474    2      1      

Converged after 11 iterations.

Dipole moment: (-36.926962, -37.056705, 1.059693) |e|*Ang

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

Kinetic:       +664.226563
Potential:     -824.012834
External:        +0.000000
XC:            -492.639294
Entropy (-ST):   -0.359447
Local:          +32.171815
--------------------------
Free energy:   -620.613198
Extrapolated:  -620.433474

Fermi level: -5.75736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.95297    0.19469
  0   298     -5.84347    0.15620
  0   299     -5.65675    0.05950
  0   300     -5.31999    0.00277

  1   297     -6.01019    0.41160
  1   298     -5.90358    0.36083
  1   299     -5.65408    0.11669
  1   300     -5.31759    0.00540



Forces in eV/Ang:
  0 O    -0.00004   -0.00014    1.96814
  1 Ti   -0.00005   -0.00024   -3.04229
  2 Ti    0.00012   -0.00114    3.28878
  3 O    -2.36451   -0.00055   -1.02843
  4 O     2.36419   -0.00056   -1.02838
  5 O    -0.00079   -0.00901    0.72281
  6 O    -0.00038   -0.00001   -1.92645
  7 Ti    0.00230    0.01611    2.33852
  8 Ti    0.00014    0.09704   -0.49131
  9 O    -0.69055    0.00218   -0.06165
 10 O     0.68216    0.00579   -0.07238
 11 O    -0.01573    0.01177   -1.16211
 12 O    -0.00855   -0.08252    0.37481
 13 Ti   -0.00154    0.01930   -0.70083
 14 Ti   -0.00510   -0.02928   -0.76122
 15 O     0.00026    0.01347    0.13666
 16 O    -0.00299   -0.00867    0.15295
 17 O    -0.00301    0.04461    1.21865
 18 O     0.00763    0.16423    0.97285
 19 Ti   -0.01222   -0.12466   -0.80292
 20 Ti    0.01291   -1.22161   -2.05742
 21 O    -0.35902    0.17417    0.35826
 22 O     0.34656    0.17514    0.37210
 23 O    -0.00135    0.35412    0.20439
 24 O     0.00002    0.00061    1.96555
 25 Ti    0.00000    0.00124   -3.02890
 26 Ti    0.00015   -0.00008    3.28555
 27 O    -2.36398    0.00074   -1.02786
 28 O     2.36364    0.00078   -1.02783
 29 O    -0.00126    0.00139    0.70675
 30 O    -0.00022    0.00587   -1.92281
 31 Ti    0.00250    0.01162    2.37017
 32 Ti   -0.00109   -0.05050   -0.51989
 33 O    -0.72927   -0.00458   -0.04182
 34 O     0.72269   -0.00645   -0.05031
 35 O    -0.01740    0.01332   -1.15519
 36 O    -0.00489    0.02868    0.43267
 37 Ti    0.00497    0.12784   -0.67637
 38 Ti   -0.00102    0.01524   -0.79123
 39 O    -0.04175    0.00474    0.13612
 40 O     0.05216   -0.00833    0.13952
 41 O    -0.00303    0.01604    0.60182
 42 O    -0.00711    0.01460    1.00880
 43 Ti   -0.00530   -0.51582   -1.04626
 44 Ti   -0.14386    0.06915   -2.15001
 45 O    -0.78543    1.12186    0.93275
 46 O     0.82872    1.18846    0.88274
 47 O    -0.00037   -0.05490    0.67745
 48 O     0.00002    0.00002    1.96858
 49 Ti   -0.00007   -0.00152   -3.03175
 50 Ti    0.00013    0.00190    3.28667
 51 O    -2.36425   -0.00030   -1.02787
 52 O     2.36391   -0.00027   -1.02778
 53 O    -0.00145    0.01202    0.71955
 54 O    -0.00033   -0.00167   -1.92202
 55 Ti    0.00394   -0.02176    2.35768
 56 Ti   -0.00097   -0.04482   -0.58679
 57 O    -0.73322    0.01563   -0.02157
 58 O     0.72502    0.01386   -0.03419
 59 O    -0.01271    0.04230   -1.17546
 60 O     0.00455    0.03938    0.37313
 61 Ti   -0.00517   -0.14215   -0.61913
 62 Ti    0.00269    0.03254   -0.71023
 63 O     0.00019   -0.01349    0.12243
 64 O    -0.00898   -0.00746    0.12496
 65 O     0.01369   -0.01953    1.11607
 66 O    -0.00260   -0.06779    0.96138
 67 Ti    0.01356    0.50568   -1.03889
 68 Ti    0.00108    1.02286   -1.30467
 69 O    -0.92362   -1.37794    0.84269
 70 O     0.84765   -1.28887    0.84007
 71 O     0.02386   -0.28278    0.13986
 72 O     0.48878    0.12476    0.50203
 73 N    -0.68847   -0.29743   -0.87187
 74 O     0.46893    0.49484    0.08436
 75 N    -0.18792   -0.16914    0.05832

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.216712    2.703344   26.124009    ( 0.0000,  0.0000,  0.0000)
  73 N      2.372444    2.978414   25.411938    ( 0.0000,  0.0000,  0.0000)
  74 O      3.627105    5.168855   24.799347    ( 0.0000,  0.0000,  0.0000)
  75 N      3.132423    4.372502   24.064820    ( 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  10:20:15  -4.21   +inf  -620.413448    3      1      
iter:   2  10:23:34  -4.27  -3.37  -620.480216    3      1      
iter:   3  10:26:53  -4.89  -3.24  -620.436031    3      1      
iter:   4  10:30:12  -5.29  -4.20  -620.432413    2      1      
iter:   5  10:33:31  -5.82  -4.48  -620.434323    2      1      
iter:   6  10:36:50  -5.75  -4.54  -620.433079    2      1      
iter:   7  10:40:10  -6.35  -4.75  -620.434118    2      1      
iter:   8  10:43:30  -6.47  -4.75  -620.433433    2      1      
iter:   9  10:46:49  -6.74  -5.05  -620.433497    2      1      
iter:  10  10:50:09  -7.08  -5.17  -620.433532    2      1      
iter:  11  10:53:29  -7.43  -5.36  -620.433515    2      1      

Converged after 11 iterations.

Dipole moment: (-36.927295, -37.055948, 1.057073) |e|*Ang

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

Kinetic:       +664.076479
Potential:     -823.895215
External:        +0.000000
XC:            -492.603972
Entropy (-ST):   -0.359756
Local:          +32.169071
--------------------------
Free energy:   -620.613393
Extrapolated:  -620.433515

Fermi level: -5.75987

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.95537    0.19467
  0   298     -5.84588    0.15615
  0   299     -5.65927    0.05950
  0   300     -5.32443    0.00282

  1   297     -6.01260    0.41157
  1   298     -5.90599    0.36077
  1   299     -5.65660    0.11670
  1   300     -5.32204    0.00551



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96843
  1 Ti   -0.00005   -0.00024   -3.04208
  2 Ti    0.00012   -0.00113    3.28873
  3 O    -2.36433   -0.00055   -1.02837
  4 O     2.36401   -0.00056   -1.02832
  5 O    -0.00079   -0.00902    0.72245
  6 O    -0.00038   -0.00001   -1.92660
  7 Ti    0.00230    0.01611    2.33836
  8 Ti    0.00014    0.09706   -0.49108
  9 O    -0.69056    0.00218   -0.06195
 10 O     0.68218    0.00580   -0.07267
 11 O    -0.01574    0.01177   -1.16227
 12 O    -0.00855   -0.08243    0.37465
 13 Ti   -0.00154    0.01931   -0.70004
 14 Ti   -0.00512   -0.02927   -0.75966
 15 O     0.00032    0.01346    0.13672
 16 O    -0.00305   -0.00868    0.15301
 17 O    -0.00296    0.04473    1.21822
 18 O     0.00760    0.16422    0.97208
 19 Ti   -0.01222   -0.12460   -0.80253
 20 Ti    0.01291   -1.22156   -2.05709
 21 O    -0.35901    0.17411    0.35760
 22 O     0.34650    0.17514    0.37155
 23 O    -0.00110    0.35405    0.20370
 24 O     0.00002    0.00061    1.96584
 25 Ti    0.00000    0.00124   -3.02867
 26 Ti    0.00015   -0.00008    3.28551
 27 O    -2.36379    0.00074   -1.02780
 28 O     2.36345    0.00079   -1.02777
 29 O    -0.00126    0.00139    0.70642
 30 O    -0.00021    0.00587   -1.92296
 31 Ti    0.00249    0.01164    2.37001
 32 Ti   -0.00109   -0.05049   -0.51969
 33 O    -0.72929   -0.00457   -0.04211
 34 O     0.72271   -0.00644   -0.05061
 35 O    -0.01741    0.01332   -1.15533
 36 O    -0.00489    0.02867    0.43258
 37 Ti    0.00496    0.12779   -0.67545
 38 Ti   -0.00103    0.01523   -0.78964
 39 O    -0.04160    0.00483    0.13620
 40 O     0.05200   -0.00825    0.13962
 41 O    -0.00301    0.01607    0.60187
 42 O    -0.00712    0.01456    1.00796
 43 Ti   -0.00533   -0.51561   -1.04595
 44 Ti   -0.14262    0.07096   -2.14930
 45 O    -0.78524    1.12170    0.93163
 46 O     0.82842    1.18807    0.88189
 47 O    -0.00026   -0.05493    0.67601
 48 O     0.00003    0.00002    1.96886
 49 Ti   -0.00007   -0.00152   -3.03153
 50 Ti    0.00013    0.00190    3.28662
 51 O    -2.36407   -0.00030   -1.02781
 52 O     2.36372   -0.00027   -1.02772
 53 O    -0.00145    0.01203    0.71919
 54 O    -0.00033   -0.00168   -1.92217
 55 Ti    0.00394   -0.02178    2.35752
 56 Ti   -0.00097   -0.04484   -0.58656
 57 O    -0.73324    0.01562   -0.02186
 58 O     0.72504    0.01385   -0.03448
 59 O    -0.01270    0.04230   -1.17562
 60 O     0.00456    0.03928    0.37298
 61 Ti   -0.00517   -0.14210   -0.61826
 62 Ti    0.00268    0.03254   -0.70869
 63 O     0.00033   -0.01355    0.12253
 64 O    -0.00913   -0.00753    0.12505
 65 O     0.01370   -0.01965    1.11562
 66 O    -0.00259   -0.06786    0.96058
 67 Ti    0.01351    0.50546   -1.03842
 68 Ti    0.00110    1.02282   -1.30427
 69 O    -0.92369   -1.37794    0.84178
 70 O     0.84752   -1.28864    0.83912
 71 O     0.02387   -0.28264    0.13900
 72 O     0.42760    0.13497    0.45983
 73 N    -0.61625   -0.32315   -0.85030
 74 O     0.45634    0.46867    0.04756
 75 N    -0.17742   -0.13888    0.09702

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.210659    2.726177   26.125868    ( 0.0000,  0.0000,  0.0000)
  73 N      2.355346    2.997583   25.424257    ( 0.0000,  0.0000,  0.0000)
  74 O      3.643991    5.171640   24.800171    ( 0.0000,  0.0000,  0.0000)
  75 N      3.133057    4.379351   24.068676    ( 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  11:18:53  -2.39   +inf  -620.404709    3      1      
iter:   2  11:22:12  -2.93  -2.87  -620.627391    3      1      
iter:   3  11:25:31  -3.55  -2.82  -620.467332    3      1      
iter:   4  11:28:49  -3.74  -3.32  -620.428075    3      1      
iter:   5  11:32:08  -4.01  -3.62  -620.425356    3      1      
iter:   6  11:35:26  -4.31  -3.59  -620.452551    3      1      
iter:   7  11:38:45  -4.74  -3.60  -620.445333    2      1      
iter:   8  11:42:03  -4.85  -3.80  -620.435027    2      1      
iter:   9  11:45:22  -5.25  -4.17  -620.436861    2      1      
iter:  10  11:48:40  -5.63  -4.39  -620.436720    2      1      
iter:  11  11:51:58  -5.77  -4.57  -620.437284    2      1      
iter:  12  11:55:19  -6.16  -4.62  -620.436748    2      1      
iter:  13  11:58:37  -6.52  -4.82  -620.436951    2      1      
iter:  14  12:01:55  -6.53  -4.84  -620.436668    2      1      
iter:  15  12:05:14  -7.01  -5.12  -620.436740    2      1      
iter:  16  12:08:32  -7.16  -5.16  -620.436738    2      1      
iter:  17  12:11:51  -7.39  -5.42  -620.436796    2      1      
iter:  18  12:15:11  -7.73  -5.42  -620.436744    2      1      

Converged after 18 iterations.

Dipole moment: (-36.930745, -37.052586, 1.055035) |e|*Ang

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

Kinetic:       +663.593321
Potential:     -823.520134
External:        +0.000000
XC:            -492.497811
Entropy (-ST):   -0.359652
Local:          +32.167706
--------------------------
Free energy:   -620.616571
Extrapolated:  -620.436744

Fermi level: -5.76185

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.95729    0.19465
  0   298     -5.84787    0.15615
  0   299     -5.66137    0.05955
  0   300     -5.32926    0.00290

  1   297     -6.01450    0.41155
  1   298     -5.90798    0.36077
  1   299     -5.65874    0.11683
  1   300     -5.32692    0.00567



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96796
  1 Ti   -0.00005   -0.00023   -3.04199
  2 Ti    0.00012   -0.00114    3.28859
  3 O    -2.36458   -0.00055   -1.02840
  4 O     2.36426   -0.00056   -1.02835
  5 O    -0.00079   -0.00901    0.72302
  6 O    -0.00038   -0.00001   -1.92627
  7 Ti    0.00230    0.01610    2.33875
  8 Ti    0.00014    0.09701   -0.49110
  9 O    -0.69055    0.00217   -0.06162
 10 O     0.68216    0.00579   -0.07234
 11 O    -0.01573    0.01178   -1.16188
 12 O    -0.00855   -0.08239    0.37510
 13 Ti   -0.00154    0.01936   -0.70051
 14 Ti   -0.00509   -0.02924   -0.76031
 15 O     0.00035    0.01342    0.13652
 16 O    -0.00307   -0.00873    0.15280
 17 O    -0.00292    0.04476    1.21881
 18 O     0.00758    0.16431    0.97218
 19 Ti   -0.01246   -0.12501   -0.80149
 20 Ti    0.01308   -1.22386   -2.05636
 21 O    -0.35949    0.17399    0.35732
 22 O     0.34700    0.17515    0.37129
 23 O    -0.00075    0.35461    0.20325
 24 O     0.00002    0.00062    1.96536
 25 Ti    0.00000    0.00123   -3.02859
 26 Ti    0.00015   -0.00008    3.28537
 27 O    -2.36404    0.00074   -1.02782
 28 O     2.36371    0.00079   -1.02779
 29 O    -0.00126    0.00139    0.70701
 30 O    -0.00021    0.00588   -1.92263
 31 Ti    0.00249    0.01163    2.37041
 32 Ti   -0.00109   -0.05049   -0.51985
 33 O    -0.72927   -0.00455   -0.04178
 34 O     0.72269   -0.00642   -0.05027
 35 O    -0.01740    0.01332   -1.15493
 36 O    -0.00489    0.02867    0.43332
 37 Ti    0.00490    0.12720   -0.67635
 38 Ti   -0.00102    0.01520   -0.79028
 39 O    -0.04152    0.00486    0.13599
 40 O     0.05193   -0.00821    0.13938
 41 O    -0.00301    0.01612    0.60358
 42 O    -0.00709    0.01451    1.00812
 43 Ti   -0.00550   -0.51385   -1.04385
 44 Ti   -0.14177    0.07983   -2.11777
 45 O    -0.78696    1.12481    0.93373
 46 O     0.83052    1.19159    0.88423
 47 O     0.00041   -0.05537    0.67338
 48 O     0.00002    0.00002    1.96839
 49 Ti   -0.00007   -0.00151   -3.03145
 50 Ti    0.00013    0.00190    3.28648
 51 O    -2.36432   -0.00030   -1.02783
 52 O     2.36397   -0.00027   -1.02774
 53 O    -0.00145    0.01202    0.71977
 54 O    -0.00033   -0.00168   -1.92183
 55 Ti    0.00394   -0.02176    2.35793
 56 Ti   -0.00097   -0.04480   -0.58662
 57 O    -0.73322    0.01561   -0.02152
 58 O     0.72503    0.01384   -0.03414
 59 O    -0.01270    0.04228   -1.17524
 60 O     0.00455    0.03920    0.37348
 61 Ti   -0.00515   -0.14160   -0.61926
 62 Ti    0.00267    0.03253   -0.70952
 63 O     0.00041   -0.01354    0.12231
 64 O    -0.00921   -0.00752    0.12481
 65 O     0.01365   -0.01977    1.11614
 66 O    -0.00252   -0.06795    0.96076
 67 Ti    0.01311    0.50412   -1.03570
 68 Ti    0.00151    1.02476   -1.30402
 69 O    -0.92597   -1.38154    0.83989
 70 O     0.84872   -1.29130    0.83847
 71 O     0.02400   -0.28276    0.13775
 72 O     0.32275    0.09861    0.46374
 73 N    -0.44582   -0.30969   -0.77663
 74 O     0.35799    0.32522   -0.06107
 75 N    -0.13642    0.00897    0.18296

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O  O             
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.201466    2.758054   26.129086    ( 0.0000,  0.0000,  0.0000)
  73 N      2.330169    3.022708   25.442557    ( 0.0000,  0.0000,  0.0000)
  74 O      3.668347    5.177827   24.798754    ( 0.0000,  0.0000,  0.0000)
  75 N      3.134346    4.388475   24.076415    ( 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  12:45:36  -2.09   +inf  -620.408593    3      1      
iter:   2  12:48:55  -2.65  -2.75  -620.699707    3      1      
iter:   3  12:52:14  -3.27  -2.75  -620.494129    3      1      
iter:   4  12:55:36  -3.53  -3.12  -620.443324    3      1      
iter:   5  12:58:55  -3.62  -3.55  -620.419414    3      1      
iter:   6  13:02:14  -3.96  -3.41  -620.443050    3      1      
iter:   7  13:05:33  -4.36  -3.59  -620.456505    2      1      
iter:   8  13:08:51  -4.43  -3.50  -620.425234    3      1      
iter:   9  13:12:10  -4.77  -3.61  -620.433061    2      1      
iter:  10  13:15:29  -5.15  -4.05  -620.435052    2      1      
iter:  11  13:18:47  -5.42  -4.23  -620.436574    2      1      
iter:  12  13:22:06  -5.84  -4.43  -620.435453    2      1      
iter:  13  13:25:24  -6.02  -4.56  -620.436035    2      1      
iter:  14  13:28:43  -6.28  -4.73  -620.435832    2      1      
iter:  15  13:32:01  -6.42  -4.81  -620.436155    2      1      
iter:  16  13:35:19  -6.83  -4.85  -620.436248    2      1      
iter:  17  13:38:38  -7.00  -4.96  -620.436076    2      1      
iter:  18  13:41:56  -7.39  -5.31  -620.435982    2      1      
iter:  19  13:45:14  -7.62  -5.35  -620.436086    2      1      

Converged after 19 iterations.

Dipole moment: (-36.935414, -37.046675, 1.054132) |e|*Ang

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

Kinetic:       +662.933677
Potential:     -823.008205
External:        +0.000000
XC:            -492.350254
Entropy (-ST):   -0.358762
Local:          +32.168077
--------------------------
Free energy:   -620.615467
Extrapolated:  -620.436086

Fermi level: -5.76254

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.95815    0.19469
  0   298     -5.84912    0.15642
  0   299     -5.66183    0.05945
  0   300     -5.33370    0.00301

  1   297     -6.01534    0.41159
  1   298     -5.90914    0.36109
  1   299     -5.65926    0.11668
  1   300     -5.33141    0.00588



Forces in eV/Ang:
  0 O    -0.00004   -0.00014    1.96856
  1 Ti   -0.00005   -0.00023   -3.04204
  2 Ti    0.00012   -0.00114    3.28851
  3 O    -2.36478   -0.00055   -1.02822
  4 O     2.36446   -0.00056   -1.02817
  5 O    -0.00079   -0.00901    0.72375
  6 O    -0.00038   -0.00000   -1.92588
  7 Ti    0.00229    0.01610    2.33866
  8 Ti    0.00014    0.09698   -0.49249
  9 O    -0.69078    0.00217   -0.06145
 10 O     0.68239    0.00579   -0.07217
 11 O    -0.01574    0.01180   -1.16126
 12 O    -0.00856   -0.08253    0.37700
 13 Ti   -0.00153    0.01942   -0.70272
 14 Ti   -0.00509   -0.02942   -0.76259
 15 O     0.00042    0.01337    0.13710
 16 O    -0.00312   -0.00878    0.15338
 17 O    -0.00287    0.04496    1.22191
 18 O     0.00757    0.16460    0.97432
 19 Ti   -0.01266   -0.12550   -0.80179
 20 Ti    0.01337   -1.22859   -2.05720
 21 O    -0.36034    0.17383    0.35684
 22 O     0.34776    0.17516    0.37097
 23 O    -0.00010    0.35564    0.20294
 24 O     0.00002    0.00062    1.96596
 25 Ti    0.00000    0.00122   -3.02865
 26 Ti    0.00015   -0.00008    3.28529
 27 O    -2.36425    0.00074   -1.02764
 28 O     2.36391    0.00079   -1.02761
 29 O    -0.00126    0.00139    0.70781
 30 O    -0.00021    0.00588   -1.92224
 31 Ti    0.00249    0.01163    2.37031
 32 Ti   -0.00107   -0.05050   -0.52148
 33 O    -0.72950   -0.00453   -0.04161
 34 O     0.72292   -0.00640   -0.05010
 35 O    -0.01740    0.01332   -1.15433
 36 O    -0.00489    0.02868    0.43569
 37 Ti    0.00485    0.12684   -0.67880
 38 Ti   -0.00103    0.01529   -0.79262
 39 O    -0.04118    0.00489    0.13659
 40 O     0.05160   -0.00817    0.13994
 41 O    -0.00301    0.01609    0.60724
 42 O    -0.00702    0.01453    1.01037
 43 Ti   -0.00582   -0.51268   -1.04331
 44 Ti   -0.13999    0.08966   -2.07026
 45 O    -0.79065    1.13109    0.93650
 46 O     0.83437    1.19793    0.88803
 47 O     0.00150   -0.05586    0.67038
 48 O     0.00002    0.00001    1.96899
 49 Ti   -0.00007   -0.00150   -3.03152
 50 Ti    0.00013    0.00190    3.28640
 51 O    -2.36452   -0.00030   -1.02765
 52 O     2.36418   -0.00027   -1.02756
 53 O    -0.00145    0.01201    0.72050
 54 O    -0.00033   -0.00169   -1.92145
 55 Ti    0.00393   -0.02175    2.35783
 56 Ti   -0.00096   -0.04477   -0.58804
 57 O    -0.73346    0.01559   -0.02136
 58 O     0.72527    0.01381   -0.03397
 59 O    -0.01270    0.04228   -1.17464
 60 O     0.00454    0.03923    0.37543
 61 Ti   -0.00513   -0.14131   -0.62175
 62 Ti    0.00265    0.03272   -0.71188
 63 O     0.00069   -0.01358    0.12290
 64 O    -0.00948   -0.00757    0.12535
 65 O     0.01356   -0.01994    1.11910
 66 O    -0.00239   -0.06821    0.96297
 67 Ti    0.01234    0.50323   -1.03459
 68 Ti    0.00221    1.02860   -1.30607
 69 O    -0.92948   -1.38725    0.83752
 70 O     0.85165   -1.29685    0.83851
 71 O     0.02429   -0.28319    0.13663
 72 O     0.17005    0.10158    0.49586
 73 N    -0.23020   -0.27408   -0.73211
 74 O     0.25508    0.10164   -0.18607
 75 N    -0.12982    0.16486    0.17661

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.204323    2.745652   26.128820    ( 0.0000,  0.0000,  0.0000)
  73 N      2.339231    3.013429   25.435815    ( 0.0000,  0.0000,  0.0000)
  74 O      3.659906    5.176608   24.797487    ( 0.0000,  0.0000,  0.0000)
  75 N      3.132930    4.384994   24.074529    ( 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  14:24:59  -2.96   +inf  -620.480583    3      1      
iter:   2  14:28:18  -3.61  -3.24  -620.405286    3      1      
iter:   3  14:31:37  -4.10  -3.05  -620.447128    3      1      
iter:   4  14:34:56  -4.52  -3.78  -620.438844    2      1      
iter:   5  14:38:15  -4.57  -4.08  -620.438589    3      1      
iter:   6  14:41:34  -4.96  -4.23  -620.436615    2      1      
iter:   7  14:44:53  -5.44  -4.22  -620.438980    2      1      
iter:   8  14:48:12  -5.63  -4.48  -620.438664    2      1      
iter:   9  14:51:31  -5.94  -4.64  -620.439015    2      1      
iter:  10  14:54:50  -6.22  -4.68  -620.438490    2      1      
iter:  11  14:58:09  -6.71  -4.93  -620.438394    2      1      
iter:  12  15:01:29  -6.76  -5.12  -620.438663    2      1      
iter:  13  15:04:47  -7.23  -5.14  -620.438564    2      1      
iter:  14  15:08:07  -7.49  -5.20  -620.438581    2      1      

Converged after 14 iterations.

Dipole moment: (-36.933517, -37.047530, 1.053166) |e|*Ang

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

Kinetic:       +663.149290
Potential:     -823.173897
External:        +0.000000
XC:            -492.401293
Entropy (-ST):   -0.358755
Local:          +32.166696
--------------------------
Free energy:   -620.617958
Extrapolated:  -620.438581

Fermi level: -5.76340

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.95897    0.19468
  0   298     -5.84990    0.15638
  0   299     -5.66284    0.05952
  0   300     -5.33152    0.00292

  1   297     -6.01618    0.41158
  1   298     -5.90992    0.36104
  1   299     -5.66027    0.11681
  1   300     -5.32918    0.00571



Forces in eV/Ang:
  0 O    -0.00004   -0.00014    1.96836
  1 Ti   -0.00005   -0.00023   -3.04279
  2 Ti    0.00012   -0.00114    3.28848
  3 O    -2.36442   -0.00055   -1.02836
  4 O     2.36410   -0.00056   -1.02831
  5 O    -0.00079   -0.00900    0.72313
  6 O    -0.00038    0.00001   -1.92610
  7 Ti    0.00229    0.01612    2.33805
  8 Ti    0.00014    0.09699   -0.49323
  9 O    -0.69077    0.00217   -0.06162
 10 O     0.68238    0.00579   -0.07235
 11 O    -0.01574    0.01180   -1.16188
 12 O    -0.00856   -0.08259    0.37604
 13 Ti   -0.00152    0.01936   -0.70288
 14 Ti   -0.00511   -0.02944   -0.76269
 15 O     0.00041    0.01341    0.13693
 16 O    -0.00312   -0.00874    0.15323
 17 O    -0.00290    0.04506    1.22116
 18 O     0.00760    0.16467    0.97349
 19 Ti   -0.01245   -0.12525   -0.80209
 20 Ti    0.01329   -1.22780   -2.05712
 21 O    -0.36028    0.17403    0.35711
 22 O     0.34767    0.17531    0.37136
 23 O    -0.00007    0.35550    0.20326
 24 O     0.00002    0.00062    1.96576
 25 Ti    0.00000    0.00123   -3.02942
 26 Ti    0.00015   -0.00008    3.28526
 27 O    -2.36389    0.00074   -1.02778
 28 O     2.36355    0.00079   -1.02775
 29 O    -0.00126    0.00139    0.70717
 30 O    -0.00022    0.00587   -1.92247
 31 Ti    0.00249    0.01161    2.36967
 32 Ti   -0.00108   -0.05050   -0.52217
 33 O    -0.72948   -0.00453   -0.04179
 34 O     0.72290   -0.00640   -0.05028
 35 O    -0.01740    0.01332   -1.15501
 36 O    -0.00489    0.02867    0.43460
 37 Ti    0.00492    0.12712   -0.67881
 38 Ti   -0.00104    0.01534   -0.79261
 39 O    -0.04126    0.00486    0.13650
 40 O     0.05168   -0.00821    0.13988
 41 O    -0.00307    0.01601    0.60612
 42 O    -0.00703    0.01451    1.00958
 43 Ti   -0.00563   -0.51368   -1.04415
 44 Ti   -0.14246    0.08444   -2.08872
 45 O    -0.79023    1.12982    0.93605
 46 O     0.83382    1.19657    0.88707
 47 O     0.00121   -0.05582    0.67188
 48 O     0.00002    0.00001    1.96879
 49 Ti   -0.00007   -0.00151   -3.03228
 50 Ti    0.00013    0.00190    3.28637
 51 O    -2.36416   -0.00030   -1.02778
 52 O     2.36382   -0.00027   -1.02770
 53 O    -0.00145    0.01201    0.71987
 54 O    -0.00033   -0.00170   -1.92167
 55 Ti    0.00393   -0.02175    2.35719
 56 Ti   -0.00096   -0.04477   -0.58877
 57 O    -0.73343    0.01558   -0.02154
 58 O     0.72524    0.01381   -0.03416
 59 O    -0.01270    0.04227   -1.17526
 60 O     0.00454    0.03933    0.37444
 61 Ti   -0.00512   -0.14152   -0.62160
 62 Ti    0.00266    0.03269   -0.71187
 63 O     0.00060   -0.01357    0.12282
 64 O    -0.00939   -0.00756    0.12529
 65 O     0.01357   -0.01994    1.11830
 66 O    -0.00243   -0.06821    0.96204
 67 Ti    0.01256    0.50400   -1.03620
 68 Ti    0.00206    1.02784   -1.30612
 69 O    -0.92857   -1.38557    0.83873
 70 O     0.85124   -1.29568    0.83883
 71 O     0.02434   -0.28306    0.13733
 72 O     0.21569    0.09585    0.46772
 73 N    -0.24533   -0.34412   -0.75716
 74 O     0.26966    0.17186   -0.12125
 75 N    -0.14159    0.08803    0.13863

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.206878    2.729647   26.130465    ( 0.0000,  0.0000,  0.0000)
  73 N      2.351640    3.000391   25.425776    ( 0.0000,  0.0000,  0.0000)
  74 O      3.650106    5.176284   24.794054    ( 0.0000,  0.0000,  0.0000)
  75 N      3.129206    4.380247   24.072365    ( 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  15:47:53  -2.70   +inf  -620.473121    2      1      
iter:   2  15:51:12  -3.43  -3.32  -620.413647    2      1      
iter:   3  15:54:31  -3.90  -3.15  -620.449894    3      1      
iter:   4  15:57:49  -4.21  -3.77  -620.442375    3      1      
iter:   5  16:01:08  -4.31  -4.01  -620.443028    3      1      
iter:   6  16:04:27  -4.75  -4.17  -620.441499    2      1      
iter:   7  16:07:47  -5.22  -4.21  -620.443289    2      1      
iter:   8  16:11:06  -5.38  -4.39  -620.442863    2      1      
iter:   9  16:14:26  -5.77  -4.59  -620.443016    2      1      
iter:  10  16:17:45  -6.04  -4.72  -620.442418    2      1      
iter:  11  16:21:04  -6.58  -4.83  -620.442888    2      1      
iter:  12  16:24:23  -6.74  -4.92  -620.442978    2      1      
iter:  13  16:27:42  -6.84  -4.95  -620.442850    2      1      
iter:  14  16:31:01  -7.11  -5.14  -620.442661    2      1      
iter:  15  16:34:20  -7.50  -5.27  -620.442725    2      1      

Converged after 15 iterations.

Dipole moment: (-36.931219, -37.048387, 1.046990) |e|*Ang

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

Kinetic:       +663.231547
Potential:     -823.234735
External:        +0.000000
XC:            -492.425802
Entropy (-ST):   -0.358552
Local:          +32.165542
--------------------------
Free energy:   -620.622000
Extrapolated:  -620.442725

Fermi level: -5.76911

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.96464    0.19467
  0   298     -5.85531    0.15624
  0   299     -5.66924    0.05982
  0   300     -5.32884    0.00269

  1   297     -6.02185    0.41157
  1   298     -5.91540    0.36088
  1   299     -5.66669    0.11743
  1   300     -5.32640    0.00525



Forces in eV/Ang:
  0 O    -0.00004   -0.00014    1.96826
  1 Ti   -0.00005   -0.00024   -3.04303
  2 Ti    0.00012   -0.00113    3.28826
  3 O    -2.36437   -0.00055   -1.02845
  4 O     2.36405   -0.00056   -1.02840
  5 O    -0.00079   -0.00900    0.72299
  6 O    -0.00038    0.00000   -1.92625
  7 Ti    0.00230    0.01611    2.33849
  8 Ti    0.00014    0.09707   -0.49193
  9 O    -0.69065    0.00217   -0.06161
 10 O     0.68226    0.00579   -0.07234
 11 O    -0.01573    0.01180   -1.16209
 12 O    -0.00856   -0.08239    0.37519
 13 Ti   -0.00155    0.01925   -0.70214
 14 Ti   -0.00509   -0.02942   -0.76203
 15 O     0.00034    0.01346    0.13649
 16 O    -0.00307   -0.00868    0.15281
 17 O    -0.00302    0.04513    1.21994
 18 O     0.00768    0.16464    0.97197
 19 Ti   -0.01227   -0.12477   -0.79959
 20 Ti    0.01327   -1.22782   -2.05541
 21 O    -0.36037    0.17421    0.35709
 22 O     0.34780    0.17544    0.37125
 23 O    -0.00039    0.35560    0.20216
 24 O     0.00002    0.00062    1.96567
 25 Ti    0.00000    0.00123   -3.02964
 26 Ti    0.00015   -0.00008    3.28505
 27 O    -2.36383    0.00074   -1.02787
 28 O     2.36350    0.00079   -1.02784
 29 O    -0.00126    0.00139    0.70700
 30 O    -0.00021    0.00587   -1.92261
 31 Ti    0.00249    0.01168    2.37019
 32 Ti   -0.00108   -0.05051   -0.52071
 33 O    -0.72937   -0.00453   -0.04174
 34 O     0.72279   -0.00640   -0.05023
 35 O    -0.01739    0.01332   -1.15518
 36 O    -0.00489    0.02863    0.43355
 37 Ti    0.00498    0.12679   -0.67879
 38 Ti   -0.00103    0.01524   -0.79214
 39 O    -0.04138    0.00483    0.13598
 40 O     0.05179   -0.00823    0.13938
 41 O    -0.00319    0.01583    0.60413
 42 O    -0.00698    0.01439    1.00796
 43 Ti   -0.00554   -0.51485   -1.04167
 44 Ti   -0.14799    0.07753   -2.10460
 45 O    -0.79024    1.12905    0.93559
 46 O     0.83384    1.19651    0.88539
 47 O     0.00037   -0.05574    0.67264
 48 O     0.00002    0.00001    1.96869
 49 Ti   -0.00007   -0.00151   -3.03250
 50 Ti    0.00013    0.00189    3.28615
 51 O    -2.36411   -0.00030   -1.02788
 52 O     2.36376   -0.00027   -1.02779
 53 O    -0.00145    0.01201    0.71973
 54 O    -0.00032   -0.00169   -1.92182
 55 Ti    0.00393   -0.02182    2.35769
 56 Ti   -0.00096   -0.04484   -0.58747
 57 O    -0.73332    0.01559   -0.02150
 58 O     0.72512    0.01381   -0.03412
 59 O    -0.01271    0.04227   -1.17547
 60 O     0.00454    0.03922    0.37351
 61 Ti   -0.00510   -0.14113   -0.62124
 62 Ti    0.00267    0.03271   -0.71116
 63 O     0.00048   -0.01357    0.12226
 64 O    -0.00928   -0.00757    0.12476
 65 O     0.01357   -0.01976    1.11667
 66 O    -0.00244   -0.06807    0.96035
 67 Ti    0.01222    0.50478   -1.03419
 68 Ti    0.00221    1.02748   -1.30427
 69 O    -0.92720   -1.38348    0.83970
 70 O     0.85114   -1.29532    0.83881
 71 O     0.02431   -0.28316    0.13719
 72 O     0.23363    0.13991    0.37490
 73 N    -0.32664   -0.34504   -0.69069
 74 O     0.29688    0.21244   -0.08606
 75 N    -0.09494    0.05256    0.14974

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
               N O O              
            O     N               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.211951    2.698640   26.133262    ( 0.0000,  0.0000,  0.0000)
  73 N      2.375769    2.974974   25.406493    ( 0.0000,  0.0000,  0.0000)
  74 O      3.630875    5.175464   24.787755    ( 0.0000,  0.0000,  0.0000)
  75 N      3.122347    4.371012   24.068061    ( 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  17:33:21  -2.13   +inf  -620.512575    3      1      
iter:   2  17:36:40  -2.87  -3.04  -620.408756    3      1      
iter:   3  17:39:59  -3.33  -2.88  -620.463520    3      1      
