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

User:   hao@node418.cluster
Date:   Tue Mar  1 15:41:56 2022
Arch:   x86_64
Pid:    35057
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: 106.36 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       TiO           
            O   O Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
        Ti  O    Ti   O           
          O         Ti            
           Ti  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
           O   Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.836209    2.478853   25.557674    ( 0.0000,  0.0000,  0.0000)
  73 N      2.947799    3.311797   26.318538    ( 0.0000,  0.0000,  0.0000)
  74 O      3.240513    4.926665   24.890152    ( 0.0000,  0.0000,  0.0000)
  75 N      3.209476    4.242683   23.920624    ( 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  15:46:25  +0.73   +inf  -739.573528    2      1      
iter:   2  15:49:52  -0.13  -0.89  -699.589127    3      1      
iter:   3  15:53:16  +0.86  -0.94  -635.597847    38     1      
iter:   4  15:56:42  +0.27  -1.17  -621.067021    37     1      
iter:   5  16:00:09  -0.20  -1.32  -622.184979    33     1      
iter:   6  16:03:34  -0.04  -1.31  -652.295363    4      1      
iter:   7  16:07:01  -0.35  -1.15  -621.978995    32     1      
iter:   8  16:10:26  +0.06  -1.36  -631.857836    38     1      
iter:   9  16:13:51  -0.56  -1.42  -623.200382    30     1      
iter:  10  16:17:17  -1.05  -1.56  -621.918138    3      1      
iter:  11  16:20:44  -0.69  -1.58  -622.635160    32     1      
iter:  12  16:24:08  -1.32  -1.76  -621.707037    35     1      
iter:  13  16:27:35  -1.27  -1.82  -620.565928    4      1      
iter:  14  16:30:59  -1.55  -2.07  -620.718800    3      1      
iter:  15  16:34:25  -1.73  -2.08  -620.589154    3      1      
iter:  16  16:37:52  -1.90  -2.16  -620.555245    4      1      
iter:  17  16:41:18  -2.01  -2.17  -620.448260    4      1      
iter:  18  16:44:43  -1.89  -2.22  -620.390412    4      1      
iter:  19  16:48:08  -1.86  -2.30  -620.540156    3      1      
iter:  20  16:51:33  -2.06  -2.39  -620.512682    3      1      
iter:  21  16:55:00  -2.35  -2.57  -620.480633    3      1      
iter:  22  16:58:27  -2.69  -2.65  -620.473333    3      1      
iter:  23  17:01:52  -2.83  -2.71  -620.435399    3      1      
iter:  24  17:05:17  -3.03  -2.73  -620.466259    3      1      
iter:  25  17:08:45  -3.35  -2.92  -620.458515    3      1      
iter:  26  17:12:09  -3.60  -2.95  -620.447652    3      1      
iter:  27  17:15:35  -3.71  -3.05  -620.444759    3      1      
iter:  28  17:19:01  -3.75  -3.25  -620.450220    3      1      
iter:  29  17:22:24  -4.15  -3.42  -620.451431    2      1      
iter:  30  17:25:50  -4.17  -3.44  -620.449495    2      1      
iter:  31  17:29:16  -4.15  -3.46  -620.454232    2      1      
iter:  32  17:32:41  -4.26  -3.51  -620.452648    3      1      
iter:  33  17:36:07  -4.55  -3.78  -620.452940    2      1      
iter:  34  17:39:35  -4.73  -3.74  -620.451810    2      1      
iter:  35  17:42:58  -5.06  -3.75  -620.452053    2      1      
iter:  36  17:46:25  -5.22  -3.79  -620.450773    2      1      
iter:  37  17:49:52  -4.99  -3.94  -620.451388    3      1      
iter:  38  17:53:16  -5.29  -4.32  -620.451235    2      1      
iter:  39  17:56:43  -5.45  -4.36  -620.451651    2      1      
iter:  40  18:00:10  -5.79  -4.39  -620.451399    2      1      
iter:  41  18:03:37  -5.90  -4.50  -620.451562    2      1      
iter:  42  18:07:04  -6.21  -4.58  -620.451639    2      1      
iter:  43  18:10:29  -6.26  -4.61  -620.451764    2      1      
iter:  44  18:13:54  -6.42  -4.67  -620.451633    2      1      
iter:  45  18:17:20  -6.54  -4.71  -620.451789    2      1      
iter:  46  18:20:39  -6.71  -4.75  -620.451766    2      1      
iter:  47  18:23:57  -6.75  -4.80  -620.451864    2      1      
iter:  48  18:27:15  -6.93  -4.90  -620.451779    2      1      
iter:  49  18:30:35  -7.07  -5.23  -620.451751    2      1      
iter:  50  18:33:54  -7.21  -5.38  -620.451748    2      1      
iter:  51  18:37:13  -7.39  -5.43  -620.451741    2      1      
iter:  52  18:40:32  -7.56  -5.47  -620.451794    2      1      

Converged after 52 iterations.

Dipole moment: (-36.899227, -37.045097, 1.015802) |e|*Ang

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

Kinetic:       +666.958321
Potential:     -826.510410
External:        +0.000000
XC:            -492.889873
Entropy (-ST):   -0.382687
Local:          +32.181512
--------------------------
Free energy:   -620.643138
Extrapolated:  -620.451794

Fermi level: -5.80006

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.99226    0.19386
  0   298     -5.85529    0.14104
  0   299     -5.71756    0.06771
  0   300     -5.18300    0.00046

  1   297     -6.05082    0.41096
  1   298     -5.92042    0.34185
  1   299     -5.71461    0.13266
  1   300     -5.18176    0.00092



Forces in eV/Ang:
  0 O    -0.00004   -0.00027    1.96124
  1 Ti   -0.00004   -0.00036   -3.02937
  2 Ti    0.00011   -0.00108    3.29355
  3 O    -2.36047   -0.00053   -1.02983
  4 O     2.36015   -0.00054   -1.02979
  5 O    -0.00082   -0.00913    0.70397
  6 O    -0.00036   -0.00021   -1.93846
  7 Ti    0.00228    0.01632    2.34652
  8 Ti    0.00024    0.09768   -0.41220
  9 O    -0.67687    0.00231   -0.07111
 10 O     0.66842    0.00591   -0.08175
 11 O    -0.01563    0.01112   -1.19626
 12 O    -0.00799   -0.06895    0.27670
 13 Ti   -0.00192    0.02590   -0.54610
 14 Ti   -0.00594   -0.02502   -0.58600
 15 O     0.00555    0.01266    0.10044
 16 O    -0.00860   -0.00938    0.11693
 17 O    -0.00092    0.03880    1.01293
 18 O     0.00694    0.14132    0.80951
 19 Ti   -0.00965   -0.09460   -0.69792
 20 Ti   -0.02109   -1.00386   -1.82369
 21 O    -0.32962    0.15198    0.33814
 22 O     0.31741    0.15220    0.34969
 23 O    -0.00396    0.30924    0.19135
 24 O     0.00002    0.00060    1.95858
 25 Ti   -0.00000    0.00161   -3.01537
 26 Ti    0.00014   -0.00006    3.29060
 27 O    -2.35996    0.00066   -1.02930
 28 O     2.35962    0.00071   -1.02928
 29 O    -0.00131    0.00129    0.68616
 30 O    -0.00020    0.00581   -1.93505
 31 Ti    0.00251    0.01212    2.37877
 32 Ti   -0.00095   -0.05001   -0.43525
 33 O    -0.71534   -0.00518   -0.05137
 34 O     0.70875   -0.00699   -0.05977
 35 O    -0.01731    0.01337   -1.18951
 36 O    -0.00417    0.02828    0.32642
 37 Ti    0.00402    0.09241   -0.52912
 38 Ti   -0.00162    0.00683   -0.61553
 39 O    -0.04160    0.00880    0.10205
 40 O     0.05113   -0.00424    0.10562
 41 O    -0.00324    0.02440    0.49812
 42 O    -0.00630    0.01965    0.84284
 43 Ti    0.02432   -0.50370   -0.95345
 44 Ti    0.01875   -0.05096   -2.33916
 45 O    -0.66848    0.97991    0.73362
 46 O     0.65112    0.94533    0.67602
 47 O     0.01357   -0.03033    0.66915
 48 O     0.00002    0.00013    1.96160
 49 Ti   -0.00008   -0.00174   -3.01817
 50 Ti    0.00012    0.00182    3.29151
 51 O    -2.36025   -0.00023   -1.02931
 52 O     2.35991   -0.00021   -1.02923
 53 O    -0.00149    0.01224    0.70079
 54 O    -0.00032   -0.00142   -1.93406
 55 Ti    0.00393   -0.02242    2.36608
 56 Ti   -0.00092   -0.04578   -0.50744
 57 O    -0.71937    0.01604   -0.03137
 58 O     0.71108    0.01435   -0.04388
 59 O    -0.01269    0.04166   -1.20856
 60 O     0.00518    0.02895    0.27675
 61 Ti   -0.00645   -0.11846   -0.48527
 62 Ti    0.00163    0.02958   -0.54063
 63 O     0.00482   -0.01352    0.08947
 64 O    -0.01348   -0.00720    0.09181
 65 O     0.01538   -0.02578    0.94160
 66 O    -0.00237   -0.06118    0.80576
 67 Ti   -0.00577    0.47601   -0.94437
 68 Ti    0.01620    0.91583   -1.14076
 69 O    -0.80894   -1.17925    0.77000
 70 O     0.79101   -1.17098    0.79092
 71 O     0.02029   -0.25970    0.13760
 72 O     0.05773   -0.08131   -0.50387
 73 N    -0.07565    0.35203    0.79567
 74 O     0.03156    0.00989    0.83824
 75 N     0.01247    0.10803   -0.64523

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.841108    2.479892   25.556480    ( 0.0000,  0.0000,  0.0000)
  73 N      2.940540    3.312983   26.320381    ( 0.0000,  0.0000,  0.0000)
  74 O      3.245012    4.929633   24.900961    ( 0.0000,  0.0000,  0.0000)
  75 N      3.208876    4.245386   23.913072    ( 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  18:50:21  -2.38   +inf  -620.736691    4      1      
iter:   2  18:53:47  -2.34  -2.42  -621.062316    4      1      
iter:   3  18:57:12  -3.31  -2.57  -620.653420    2      1      
iter:   4  19:00:38  -3.59  -2.77  -620.551545    3      1      
iter:   5  19:04:04  -3.54  -2.95  -620.669117    2      1      
iter:   6  19:07:28  -3.19  -2.73  -620.477633    4      1      
iter:   7  19:10:54  -3.82  -3.04  -620.479725    3      1      
iter:   8  19:14:21  -3.62  -3.23  -620.444878    3      1      
iter:   9  19:17:47  -4.20  -3.35  -620.468025    3      1      
iter:  10  19:21:15  -4.11  -3.61  -620.463172    3      1      
iter:  11  19:24:40  -4.29  -3.81  -620.458631    3      1      
iter:  12  19:28:06  -4.54  -3.97  -620.459270    3      1      
iter:  13  19:31:32  -5.00  -4.19  -620.458928    2      1      
iter:  14  19:34:57  -5.35  -4.25  -620.458519    2      1      
iter:  15  19:38:24  -5.71  -4.39  -620.458928    2      1      
iter:  16  19:41:51  -5.91  -4.52  -620.458492    2      1      
iter:  17  19:45:16  -6.24  -4.58  -620.458949    2      1      
iter:  18  19:48:43  -6.30  -4.67  -620.458802    2      1      
iter:  19  19:52:09  -6.53  -4.90  -620.458557    2      1      
iter:  20  19:55:35  -6.96  -5.02  -620.458533    2      1      
iter:  21  19:59:01  -6.99  -5.12  -620.458706    2      1      
iter:  22  20:02:20  -7.43  -5.37  -620.458724    2      1      

Converged after 22 iterations.

Dipole moment: (-36.900272, -37.053987, 0.990709) |e|*Ang

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

Kinetic:       +665.399682
Potential:     -825.320126
External:        +0.000000
XC:            -492.525706
Entropy (-ST):   -0.386016
Local:          +32.180434
--------------------------
Free energy:   -620.651732
Extrapolated:  -620.458724

Fermi level: -5.82358

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.01518    0.19371
  0   298     -5.87519    0.13917
  0   299     -5.74321    0.06872
  0   300     -5.19668    0.00042

  1   297     -6.07388    0.41082
  1   298     -5.94065    0.33924
  1   299     -5.74064    0.13501
  1   300     -5.19552    0.00083



Forces in eV/Ang:
  0 O    -0.00004   -0.00028    1.96112
  1 Ti   -0.00004   -0.00038   -3.02817
  2 Ti    0.00011   -0.00107    3.29316
  3 O    -2.35989   -0.00053   -1.03016
  4 O     2.35956   -0.00054   -1.03012
  5 O    -0.00083   -0.00913    0.70130
  6 O    -0.00036   -0.00023   -1.94031
  7 Ti    0.00229    0.01629    2.34686
  8 Ti    0.00024    0.09767   -0.40371
  9 O    -0.67569    0.00232   -0.07260
 10 O     0.66723    0.00592   -0.08324
 11 O    -0.01561    0.01107   -1.20050
 12 O    -0.00790   -0.06709    0.26570
 13 Ti   -0.00197    0.02526   -0.52748
 14 Ti   -0.00598   -0.02496   -0.56375
 15 O     0.00697    0.01283    0.09604
 16 O    -0.01006   -0.00926    0.11255
 17 O    -0.00067    0.03883    0.99099
 18 O     0.00683    0.13889    0.78728
 19 Ti   -0.00979   -0.09622   -0.67680
 20 Ti   -0.02280   -0.99066   -1.79904
 21 O    -0.32873    0.15255    0.33463
 22 O     0.31660    0.15296    0.34623
 23 O    -0.00401    0.30518    0.18468
 24 O     0.00002    0.00059    1.95848
 25 Ti    0.00000    0.00165   -3.01413
 26 Ti    0.00014   -0.00006    3.29025
 27 O    -2.35937    0.00066   -1.02963
 28 O     2.35903    0.00070   -1.02961
 29 O    -0.00131    0.00127    0.68336
 30 O    -0.00020    0.00579   -1.93695
 31 Ti    0.00251    0.01222    2.37913
 32 Ti   -0.00094   -0.04994   -0.42635
 33 O    -0.71412   -0.00521   -0.05292
 34 O     0.70752   -0.00703   -0.06131
 35 O    -0.01729    0.01336   -1.19395
 36 O    -0.00409    0.02798    0.31480
 37 Ti    0.00387    0.08735   -0.51393
 38 Ti   -0.00167    0.00619   -0.59244
 39 O    -0.04052    0.00911    0.09786
 40 O     0.05001   -0.00393    0.10150
 41 O    -0.00321    0.02445    0.48840
 42 O    -0.00633    0.01840    0.81922
 43 Ti    0.02598   -0.49255   -0.92765
 44 Ti    0.01779   -0.03976   -2.29741
 45 O    -0.66328    0.96673    0.72256
 46 O     0.64619    0.93045    0.66217
 47 O     0.01343   -0.03214    0.64957
 48 O     0.00002    0.00015    1.96147
 49 Ti   -0.00008   -0.00176   -3.01692
 50 Ti    0.00012    0.00181    3.29112
 51 O    -2.35967   -0.00023   -1.02964
 52 O     2.35932   -0.00020   -1.02956
 53 O    -0.00149    0.01226    0.69811
 54 O    -0.00032   -0.00139   -1.93591
 55 Ti    0.00393   -0.02249    2.36647
 56 Ti   -0.00093   -0.04582   -0.49894
 57 O    -0.71819    0.01607   -0.03293
 58 O     0.70988    0.01437   -0.04543
 59 O    -0.01267    0.04157   -1.21283
 60 O     0.00524    0.02767    0.26579
 61 Ti   -0.00641   -0.11340   -0.46930
 62 Ti    0.00148    0.02922   -0.51809
 63 O     0.00616   -0.01354    0.08518
 64 O    -0.01485   -0.00716    0.08756
 65 O     0.01541   -0.02587    0.91921
 66 O    -0.00220   -0.05939    0.78344
 67 Ti   -0.00637    0.46859   -0.91736
 68 Ti    0.01706    0.90082   -1.11418
 69 O    -0.80319   -1.16576    0.75390
 70 O     0.78451   -1.15756    0.77581
 71 O     0.02060   -0.25334    0.12825
 72 O     0.03489   -0.00429   -0.36054
 73 N    -0.08338    0.25249    0.57576
 74 O    -0.02562   -0.56024   -0.05564
 75 N     0.01904    0.68507    0.30702

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.843538    2.480745   25.555853    ( 0.0000,  0.0000,  0.0000)
  73 N      2.936697    3.313659   26.321447    ( 0.0000,  0.0000,  0.0000)
  74 O      3.246927    4.927356   24.902121    ( 0.0000,  0.0000,  0.0000)
  75 N      3.208646    4.250766   23.914306    ( 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  21:29:11  -3.46   +inf  -620.530818    3      1      
iter:   2  21:32:37  -3.59  -3.06  -620.443450    3      1      
iter:   3  21:36:03  -4.06  -2.84  -620.481787    3      1      
iter:   4  21:40:16  -4.68  -3.53  -620.468236    3      1      
iter:   5  21:43:44  -4.81  -3.93  -620.466035    3      1      
iter:   6  21:47:48  -4.66  -4.20  -620.463044    2      1      
iter:   7  21:51:13  -5.04  -4.21  -620.463726    2      1      
iter:   8  21:54:40  -5.34  -4.32  -620.464039    2      1      
iter:   9  21:58:06  -5.65  -4.52  -620.464985    2      1      
iter:  10  22:01:32  -5.85  -4.61  -620.464563    2      1      
iter:  11  22:04:59  -5.98  -4.77  -620.464491    2      1      
iter:  12  22:08:24  -6.36  -4.93  -620.464666    2      1      
iter:  13  22:11:51  -6.64  -5.10  -620.464759    2      1      
iter:  14  22:15:17  -6.88  -5.12  -620.464720    2      1      
iter:  15  22:18:42  -7.16  -5.23  -620.464771    2      1      
iter:  16  22:22:09  -7.26  -5.23  -620.464667    2      1      
iter:  17  22:25:33  -7.52  -5.55  -620.464669    2      1      

Converged after 17 iterations.

Dipole moment: (-36.899565, -37.050173, 0.993311) |e|*Ang

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

Kinetic:       +665.731975
Potential:     -825.576725
External:        +0.000000
XC:            -492.607631
Entropy (-ST):   -0.385934
Local:          +32.180680
--------------------------
Free energy:   -620.657636
Extrapolated:  -620.464669

Fermi level: -5.82116

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.01289    0.19374
  0   298     -5.87327    0.13942
  0   299     -5.74063    0.06864
  0   300     -5.19411    0.00042

  1   297     -6.07156    0.41085
  1   298     -5.93869    0.33960
  1   299     -5.73800    0.13481
  1   300     -5.19293    0.00083



Forces in eV/Ang:
  0 O    -0.00004   -0.00028    1.96142
  1 Ti   -0.00004   -0.00037   -3.02883
  2 Ti    0.00011   -0.00107    3.29312
  3 O    -2.36020   -0.00053   -1.02976
  4 O     2.35987   -0.00054   -1.02972
  5 O    -0.00082   -0.00913    0.70241
  6 O    -0.00036   -0.00024   -1.93951
  7 Ti    0.00229    0.01630    2.34725
  8 Ti    0.00024    0.09773   -0.40513
  9 O    -0.67573    0.00232   -0.07198
 10 O     0.66727    0.00592   -0.08262
 11 O    -0.01562    0.01106   -1.19955
 12 O    -0.00792   -0.06738    0.26751
 13 Ti   -0.00197    0.02552   -0.53036
 14 Ti   -0.00594   -0.02501   -0.56671
 15 O     0.00641    0.01273    0.09689
 16 O    -0.00950   -0.00937    0.11340
 17 O    -0.00064    0.03926    0.99411
 18 O     0.00678    0.13936    0.78989
 19 Ti   -0.00980   -0.09538   -0.68085
 20 Ti   -0.02365   -0.99151   -1.80446
 21 O    -0.32843    0.15216    0.33456
 22 O     0.31634    0.15263    0.34617
 23 O    -0.00426    0.30510    0.18589
 24 O     0.00002    0.00060    1.95878
 25 Ti   -0.00000    0.00164   -3.01479
 26 Ti    0.00014   -0.00006    3.29022
 27 O    -2.35969    0.00065   -1.02923
 28 O     2.35935    0.00070   -1.02921
 29 O    -0.00131    0.00128    0.68453
 30 O    -0.00020    0.00580   -1.93614
 31 Ti    0.00251    0.01228    2.37957
 32 Ti   -0.00095   -0.04994   -0.42794
 33 O    -0.71418   -0.00519   -0.05226
 34 O     0.70758   -0.00701   -0.06066
 35 O    -0.01730    0.01337   -1.19293
 36 O    -0.00412    0.02805    0.31708
 37 Ti    0.00381    0.08747   -0.51604
 38 Ti   -0.00165    0.00624   -0.59554
 39 O    -0.04069    0.00924    0.09892
 40 O     0.05018   -0.00379    0.10258
 41 O    -0.00317    0.02458    0.49168
 42 O    -0.00634    0.01865    0.82221
 43 Ti    0.02679   -0.49478   -0.93402
 44 Ti    0.01726   -0.03497   -2.30173
 45 O    -0.66246    0.96849    0.72366
 46 O     0.64525    0.93100    0.66181
 47 O     0.01322   -0.03087    0.65447
 48 O     0.00002    0.00014    1.96178
 49 Ti   -0.00008   -0.00175   -3.01758
 50 Ti    0.00012    0.00180    3.29108
 51 O    -2.35998   -0.00022   -1.02924
 52 O     2.35964   -0.00020   -1.02916
 53 O    -0.00149    0.01226    0.69923
 54 O    -0.00032   -0.00138   -1.93511
 55 Ti    0.00393   -0.02255    2.36690
 56 Ti   -0.00093   -0.04587   -0.50038
 57 O    -0.71824    0.01605   -0.03228
 58 O     0.70993    0.01436   -0.04478
 59 O    -0.01268    0.04159   -1.21187
 60 O     0.00523    0.02782    0.26765
 61 Ti   -0.00639   -0.11370   -0.47201
 62 Ti    0.00148    0.02939   -0.52138
 63 O     0.00592   -0.01368    0.08626
 64 O    -0.01462   -0.00730    0.08864
 65 O     0.01537   -0.02642    0.92230
 66 O    -0.00214   -0.05993    0.78618
 67 Ti   -0.00698    0.46974   -0.92267
 68 Ti    0.01756    0.90201   -1.11813
 69 O    -0.80397   -1.16784    0.75481
 70 O     0.78516   -1.15974    0.77721
 71 O     0.02067   -0.25463    0.13083
 72 O     0.02039   -0.00969   -0.34434
 73 N    -0.06209    0.24130    0.51788
 74 O    -0.02452   -0.37863    0.14945
 75 N     0.01164    0.53111    0.07729

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.844231    2.477045   25.553406    ( 0.0000,  0.0000,  0.0000)
  73 N      2.934743    3.317570   26.324471    ( 0.0000,  0.0000,  0.0000)
  74 O      3.248148    4.923385   24.895220    ( 0.0000,  0.0000,  0.0000)
  75 N      3.207872    4.256723   23.915860    ( 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  23:18:17  -2.81   +inf  -620.606569    4      1      
iter:   2  23:21:44  -3.20  -2.76  -620.464781    4      1      
iter:   3  23:25:11  -3.82  -3.28  -620.485162    3      1      
iter:   4  23:28:36  -4.24  -3.37  -620.465326    2      1      
iter:   5  23:32:02  -4.33  -3.59  -620.469241    3      1      
iter:   6  23:35:29  -3.84  -3.67  -620.461168    3      1      
iter:   7  23:38:53  -4.20  -3.81  -620.461989    3      1      
iter:   8  23:42:19  -4.36  -4.05  -620.461774    3      1      
iter:   9  23:45:46  -4.67  -4.18  -620.462835    2      1      
iter:  10  23:49:12  -5.04  -4.33  -620.462214    2      1      
iter:  11  23:52:37  -5.38  -4.43  -620.463204    2      1      
iter:  12  23:55:58  -5.62  -4.59  -620.462838    2      1      
iter:  13  23:59:18  -5.70  -4.72  -620.462724    2      1      
iter:  14  00:02:37  -6.09  -4.83  -620.462952    2      1      
iter:  15  00:05:55  -6.35  -4.92  -620.463165    2      1      
iter:  16  00:09:14  -6.43  -4.97  -620.462727    1      1      
iter:  17  00:12:33  -6.81  -5.10  -620.462965    2      1      
iter:  18  00:15:51  -7.05  -5.19  -620.462940    2      1      
iter:  19  00:19:10  -7.19  -5.23  -620.463041    2      1      
iter:  20  00:22:29  -7.27  -5.19  -620.462884    2      1      
iter:  21  00:25:48  -7.35  -5.36  -620.462831    2      1      
iter:  22  00:29:07  -7.59  -5.41  -620.462836    2      1      

Converged after 22 iterations.

Dipole moment: (-36.895279, -37.028704, 0.979029) |e|*Ang

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

Kinetic:       +665.861979
Potential:     -825.662867
External:        +0.000000
XC:            -492.645959
Entropy (-ST):   -0.386154
Local:          +32.177087
--------------------------
Free energy:   -620.655913
Extrapolated:  -620.462836

Fermi level: -5.83445

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.02609    0.19372
  0   298     -5.88780    0.14007
  0   299     -5.75360    0.06849
  0   300     -5.22153    0.00048

  1   297     -6.08473    0.41082
  1   298     -5.95307    0.34047
  1   299     -5.75086    0.13440
  1   300     -5.22027    0.00095



Forces in eV/Ang:
  0 O    -0.00004   -0.00027    1.96174
  1 Ti   -0.00004   -0.00037   -3.02929
  2 Ti    0.00011   -0.00106    3.29247
  3 O    -2.36024   -0.00053   -1.02966
  4 O     2.35992   -0.00054   -1.02962
  5 O    -0.00082   -0.00911    0.70324
  6 O    -0.00036   -0.00021   -1.93894
  7 Ti    0.00229    0.01631    2.34673
  8 Ti    0.00023    0.09770   -0.40832
  9 O    -0.67629    0.00231   -0.07161
 10 O     0.66783    0.00591   -0.08225
 11 O    -0.01563    0.01110   -1.19821
 12 O    -0.00794   -0.06793    0.27150
 13 Ti   -0.00194    0.02610   -0.53681
 14 Ti   -0.00589   -0.02514   -0.57411
 15 O     0.00617    0.01257    0.09847
 16 O    -0.00923   -0.00953    0.11497
 17 O    -0.00060    0.03918    1.00141
 18 O     0.00668    0.14020    0.79745
 19 Ti   -0.00963   -0.09150   -0.68481
 20 Ti   -0.02469   -0.99814   -1.80928
 21 O    -0.32934    0.15115    0.33504
 22 O     0.31731    0.15168    0.34657
 23 O    -0.00463    0.30732    0.18307
 24 O     0.00002    0.00060    1.95911
 25 Ti   -0.00000    0.00162   -3.01528
 26 Ti    0.00014   -0.00006    3.28957
 27 O    -2.35973    0.00066   -1.02912
 28 O     2.35939    0.00071   -1.02910
 29 O    -0.00131    0.00128    0.68547
 30 O    -0.00020    0.00580   -1.93556
 31 Ti    0.00251    0.01224    2.37902
 32 Ti   -0.00095   -0.04997   -0.43144
 33 O    -0.71474   -0.00514   -0.05189
 34 O     0.70814   -0.00696   -0.06029
 35 O    -0.01731    0.01338   -1.19151
 36 O    -0.00415    0.02821    0.32159
 37 Ti    0.00378    0.08805   -0.52185
 38 Ti   -0.00161    0.00636   -0.60388
 39 O    -0.04086    0.00921    0.10029
 40 O     0.05039   -0.00383    0.10395
 41 O    -0.00314    0.02501    0.49714
 42 O    -0.00641    0.01966    0.83086
 43 Ti    0.02801   -0.50426   -0.94035
 44 Ti    0.01540   -0.04290   -2.36006
 45 O    -0.66436    0.97495    0.73159
 46 O     0.64695    0.93657    0.66782
 47 O     0.01302   -0.02848    0.66307
 48 O     0.00002    0.00013    1.96210
 49 Ti   -0.00008   -0.00174   -3.01808
 50 Ti    0.00012    0.00180    3.29043
 51 O    -2.36002   -0.00024   -1.02913
 52 O     2.35968   -0.00021   -1.02905
 53 O    -0.00149    0.01223    0.70008
 54 O    -0.00032   -0.00141   -1.93455
 55 Ti    0.00393   -0.02252    2.36633
 56 Ti   -0.00093   -0.04583   -0.50361
 57 O    -0.71879    0.01600   -0.03190
 58 O     0.71049    0.01431   -0.04441
 59 O    -0.01268    0.04158   -1.21050
 60 O     0.00521    0.02808    0.27172
 61 Ti   -0.00634   -0.11480   -0.47860
 62 Ti    0.00151    0.02971   -0.52921
 63 O     0.00570   -0.01362    0.08774
 64 O    -0.01439   -0.00725    0.09009
 65 O     0.01533   -0.02662    0.93082
 66 O    -0.00216   -0.06120    0.79425
 67 Ti   -0.00734    0.47459   -0.93260
 68 Ti    0.01790    0.91232   -1.12742
 69 O    -0.80572   -1.17338    0.76117
 70 O     0.78666   -1.16541    0.78376
 71 O     0.02079   -0.25956    0.13322
 72 O     0.08593    0.59481    0.20475
 73 N    -0.10254   -0.36358   -0.05142
 74 O    -0.00272    0.08001    0.84807
 75 N    -0.01055    0.05651   -0.58924

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.844731    2.479023   25.556669    ( 0.0000,  0.0000,  0.0000)
  73 N      2.933819    3.315143   26.321200    ( 0.0000,  0.0000,  0.0000)
  74 O      3.248864    4.924847   24.894848    ( 0.0000,  0.0000,  0.0000)
  75 N      3.207101    4.255810   23.911327    ( 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  01:22:58  -3.36   +inf  -620.551126    4      1      
iter:   2  01:26:26  -3.62  -3.01  -620.453286    4      1      
iter:   3  01:29:53  -4.08  -2.91  -620.483179    3      1      
iter:   4  01:33:18  -4.17  -3.43  -620.457002    4      1      
iter:   5  01:36:46  -4.82  -3.54  -620.464512    3      1      
iter:   6  01:40:12  -4.75  -3.85  -620.463389    3      1      
iter:   7  01:43:37  -4.46  -4.01  -620.467233    2      1      
iter:   8  01:47:04  -4.78  -4.03  -620.464202    3      1      
iter:   9  01:50:29  -5.09  -4.35  -620.464614    2      1      
iter:  10  01:53:54  -5.60  -4.55  -620.463810    2      1      
iter:  11  01:57:20  -5.93  -4.60  -620.464384    2      1      
iter:  12  02:00:44  -6.14  -4.88  -620.464281    2      1      
iter:  13  02:04:07  -6.31  -4.95  -620.464397    2      1      
iter:  14  02:07:20  -6.66  -5.07  -620.464210    2      1      
iter:  15  02:10:32  -6.91  -5.11  -620.464273    2      1      
iter:  16  02:13:45  -7.07  -5.22  -620.464328    2      1      
iter:  17  02:16:58  -7.33  -5.43  -620.464359    2      1      
iter:  18  02:20:11  -7.62  -5.60  -620.464314    2      1      

Converged after 18 iterations.

Dipole moment: (-36.898477, -37.044437, 0.998168) |e|*Ang

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

Kinetic:       +666.458281
Potential:     -826.142793
External:        +0.000000
XC:            -492.765672
Entropy (-ST):   -0.386714
Local:          +32.179226
--------------------------
Free energy:   -620.657670
Extrapolated:  -620.464314

Fermi level: -5.81663

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.00838    0.19375
  0   298     -5.86918    0.13965
  0   299     -5.73615    0.06866
  0   300     -5.19712    0.00045

  1   297     -6.06705    0.41086
  1   298     -5.93454    0.33990
  1   299     -5.73347    0.13480
  1   300     -5.19593    0.00089



Forces in eV/Ang:
  0 O    -0.00004   -0.00027    1.96152
  1 Ti   -0.00004   -0.00037   -3.02867
  2 Ti    0.00011   -0.00109    3.29366
  3 O    -2.36021   -0.00053   -1.02965
  4 O     2.35989   -0.00054   -1.02961
  5 O    -0.00082   -0.00912    0.70250
  6 O    -0.00036   -0.00023   -1.93953
  7 Ti    0.00229    0.01630    2.34695
  8 Ti    0.00023    0.09767   -0.40611
  9 O    -0.67586    0.00232   -0.07191
 10 O     0.66740    0.00592   -0.08255
 11 O    -0.01563    0.01110   -1.19909
 12 O    -0.00792   -0.06750    0.26865
 13 Ti   -0.00196    0.02582   -0.53227
 14 Ti   -0.00589   -0.02490   -0.56953
 15 O     0.00625    0.01268    0.09735
 16 O    -0.00933   -0.00944    0.11386
 17 O    -0.00055    0.03885    0.99547
 18 O     0.00665    0.13942    0.79283
 19 Ti   -0.00976   -0.09407   -0.68425
 20 Ti   -0.02496   -0.99006   -1.80568
 21 O    -0.32782    0.15171    0.33559
 22 O     0.31585    0.15223    0.34717
 23 O    -0.00449    0.30547    0.18763
 24 O     0.00002    0.00060    1.95885
 25 Ti   -0.00000    0.00163   -3.01467
 26 Ti    0.00014   -0.00006    3.29070
 27 O    -2.35969    0.00066   -1.02913
 28 O     2.35936    0.00070   -1.02910
 29 O    -0.00131    0.00128    0.68463
 30 O    -0.00020    0.00580   -1.93616
 31 Ti    0.00251    0.01211    2.37921
 32 Ti   -0.00095   -0.04996   -0.42896
 33 O    -0.71431   -0.00518   -0.05220
 34 O     0.70771   -0.00700   -0.06060
 35 O    -0.01731    0.01337   -1.19243
 36 O    -0.00414    0.02812    0.31825
 37 Ti    0.00375    0.08811   -0.51730
 38 Ti   -0.00163    0.00622   -0.59865
 39 O    -0.04095    0.00928    0.09922
 40 O     0.05045   -0.00376    0.10292
 41 O    -0.00311    0.02474    0.49203
 42 O    -0.00644    0.01899    0.82546
 43 Ti    0.02833   -0.49816   -0.93857
 44 Ti    0.01454   -0.04424   -2.36893
 45 O    -0.65935    0.96556    0.72755
 46 O     0.64212    0.92692    0.66269
 47 O     0.01298   -0.03045    0.65995
 48 O     0.00002    0.00013    1.96187
 49 Ti   -0.00008   -0.00174   -3.01747
 50 Ti    0.00012    0.00183    3.29162
 51 O    -2.35999   -0.00023   -1.02913
 52 O     2.35964   -0.00020   -1.02905
 53 O    -0.00149    0.01225    0.69933
 54 O    -0.00032   -0.00140   -1.93513
 55 Ti    0.00393   -0.02239    2.36654
 56 Ti   -0.00093   -0.04580   -0.50138
 57 O    -0.71836    0.01604   -0.03221
 58 O     0.71006    0.01435   -0.04472
 59 O    -0.01268    0.04156   -1.21139
 60 O     0.00523    0.02786    0.26881
 61 Ti   -0.00634   -0.11460   -0.47381
 62 Ti    0.00149    0.02941   -0.52443
 63 O     0.00566   -0.01371    0.08661
 64 O    -0.01436   -0.00732    0.08899
 65 O     0.01534   -0.02626    0.92448
 66 O    -0.00212   -0.06012    0.78936
 67 Ti   -0.00724    0.47182   -0.92931
 68 Ti    0.01796    0.90306   -1.12197
 69 O    -0.80066   -1.16406    0.75668
 70 O     0.78122   -1.15574    0.77901
 71 O     0.02083   -0.25581    0.13337
 72 O     0.01729    0.05641   -0.28816
 73 N    -0.04805    0.17421    0.43730
 74 O    -0.02303   -0.09225    0.61113
 75 N     0.01070    0.20551   -0.27918

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.845005    2.477134   25.558501    ( 0.0000,  0.0000,  0.0000)
  73 N      2.932559    3.315732   26.318885    ( 0.0000,  0.0000,  0.0000)
  74 O      3.250198    4.927105   24.892171    ( 0.0000,  0.0000,  0.0000)
  75 N      3.205743    4.254112   23.904850    ( 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  02:47:43  -3.49   +inf  -620.444322    4      1      
iter:   2  02:51:11  -3.57  -3.04  -620.564830    3      1      
iter:   3  02:54:38  -4.23  -2.93  -620.459005    3      1      
iter:   4  02:58:04  -4.60  -3.79  -620.454826    3      1      
iter:   5  03:01:32  -5.05  -3.80  -620.460438    2      1      
iter:   6  03:04:57  -4.76  -4.15  -620.462068    3      1      
iter:   7  03:08:23  -5.00  -4.19  -620.461752    2      1      
iter:   8  03:11:48  -5.25  -4.26  -620.460073    2      1      
iter:   9  03:15:13  -5.65  -4.57  -620.460092    2      1      
iter:  10  03:18:39  -5.92  -4.66  -620.460583    2      1      
iter:  11  03:22:06  -6.20  -4.83  -620.459906    2      1      
iter:  12  03:25:30  -6.56  -4.86  -620.460262    2      1      
iter:  13  03:28:56  -6.89  -5.05  -620.460149    2      1      
iter:  14  03:32:16  -6.92  -5.12  -620.460232    2      1      
iter:  15  03:35:33  -7.08  -5.24  -620.460235    2      1      
iter:  16  03:38:46  -7.47  -5.32  -620.460244    1      1      

Converged after 16 iterations.

Dipole moment: (-36.899543, -37.051067, 0.995091) |e|*Ang

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

Kinetic:       +666.214875
Potential:     -825.961759
External:        +0.000000
XC:            -492.695966
Entropy (-ST):   -0.388396
Local:          +32.176803
--------------------------
Free energy:   -620.654442
Extrapolated:  -620.460244

Fermi level: -5.81969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.01123    0.19369
  0   298     -5.87070    0.13885
  0   299     -5.74010    0.06909
  0   300     -5.20047    0.00045

  1   297     -6.06995    0.41081
  1   298     -5.93618    0.33877
  1   299     -5.73760    0.13581
  1   300     -5.19932    0.00090



Forces in eV/Ang:
  0 O    -0.00004   -0.00029    1.96090
  1 Ti   -0.00004   -0.00038   -3.02794
  2 Ti    0.00011   -0.00107    3.29335
  3 O    -2.36016   -0.00053   -1.02988
  4 O     2.35984   -0.00054   -1.02984
  5 O    -0.00082   -0.00915    0.70181
  6 O    -0.00036   -0.00026   -1.93993
  7 Ti    0.00229    0.01630    2.34753
  8 Ti    0.00023    0.09777   -0.40188
  9 O    -0.67516    0.00233   -0.07234
 10 O     0.66670    0.00593   -0.08298
 11 O    -0.01562    0.01103   -1.20046
 12 O    -0.00789   -0.06676    0.26379
 13 Ti   -0.00199    0.02549   -0.52394
 14 Ti   -0.00589   -0.02483   -0.56039
 15 O     0.00645    0.01278    0.09555
 16 O    -0.00954   -0.00934    0.11208
 17 O    -0.00044    0.03864    0.98566
 18 O     0.00658    0.13818    0.78357
 19 Ti   -0.00977   -0.09505   -0.67565
 20 Ti   -0.02570   -0.98216   -1.79539
 21 O    -0.32669    0.15208    0.33536
 22 O     0.31478    0.15267    0.34702
 23 O    -0.00444    0.30320    0.18677
 24 O     0.00002    0.00060    1.95825
 25 Ti   -0.00000    0.00165   -3.01388
 26 Ti    0.00014   -0.00006    3.29045
 27 O    -2.35966    0.00065   -1.02935
 28 O     2.35932    0.00069   -1.02933
 29 O    -0.00131    0.00127    0.68379
 30 O    -0.00020    0.00579   -1.93657
 31 Ti    0.00251    0.01230    2.37990
 32 Ti   -0.00095   -0.04993   -0.42427
 33 O    -0.71360   -0.00524   -0.05263
 34 O     0.70700   -0.00707   -0.06103
 35 O    -0.01730    0.01337   -1.19386
 36 O    -0.00410    0.02799    0.31266
 37 Ti    0.00368    0.08663   -0.51011
 38 Ti   -0.00163    0.00596   -0.58923
 39 O    -0.04106    0.00931    0.09744
 40 O     0.05053   -0.00373    0.10119
 41 O    -0.00308    0.02465    0.48436
 42 O    -0.00649    0.01848    0.81559
 43 Ti    0.02908   -0.49332   -0.92877
 44 Ti    0.01371   -0.04215   -2.40237
 45 O    -0.65475    0.95697    0.72199
 46 O     0.63759    0.91781    0.65484
 47 O     0.01263   -0.03120    0.65407
 48 O     0.00002    0.00015    1.96125
 49 Ti   -0.00008   -0.00176   -3.01667
 50 Ti    0.00012    0.00181    3.29132
 51 O    -2.35995   -0.00022   -1.02936
 52 O     2.35961   -0.00019   -1.02928
 53 O    -0.00149    0.01228    0.69862
 54 O    -0.00032   -0.00135   -1.93554
 55 Ti    0.00393   -0.02258    2.36723
 56 Ti   -0.00094   -0.04592   -0.49710
 57 O    -0.71767    0.01610   -0.03265
 58 O     0.70936    0.01441   -0.04516
 59 O    -0.01267    0.04157   -1.21277
 60 O     0.00525    0.02742    0.26391
 61 Ti   -0.00633   -0.11298   -0.46616
 62 Ti    0.00144    0.02917   -0.51498
 63 O     0.00567   -0.01364    0.08482
 64 O    -0.01438   -0.00723    0.08723
 65 O     0.01536   -0.02604    0.91431
 66 O    -0.00206   -0.05909    0.77998
 67 Ti   -0.00705    0.46896   -0.91835
 68 Ti    0.01800    0.89449   -1.11052
 69 O    -0.79657   -1.15560    0.75211
 70 O     0.77639   -1.14683    0.77410
 71 O     0.02099   -0.25248    0.13132
 72 O     0.00731    0.02144   -0.35144
 73 N    -0.03575    0.24314    0.47398
 74 O    -0.05183   -0.30577    0.32942
 75 N     0.04463    0.41834    0.08499

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.845204    2.473763   25.558282    ( 0.0000,  0.0000,  0.0000)
  73 N      2.931267    3.318416   26.318466    ( 0.0000,  0.0000,  0.0000)
  74 O      3.251307    4.926815   24.887110    ( 0.0000,  0.0000,  0.0000)
  75 N      3.204782    4.255150   23.902477    ( 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  04:37:27  -3.57   +inf  -620.468449    4      1      
iter:   2  04:40:53  -3.95  -3.19  -620.468701    4      1      
iter:   3  04:44:20  -4.34  -3.59  -620.443254    2      1      
iter:   4  04:47:46  -4.83  -3.42  -620.461318    2      1      
iter:   5  04:51:11  -5.25  -3.95  -620.458922    2      1      
iter:   6  04:54:37  -4.95  -4.18  -620.456731    2      1      
iter:   7  04:58:01  -5.29  -4.26  -620.457006    2      1      
iter:   8  05:01:28  -5.47  -4.42  -620.457526    2      1      
iter:   9  05:04:55  -5.83  -4.73  -620.457835    2      1      
iter:  10  05:08:20  -6.10  -4.79  -620.457239    2      1      
iter:  11  05:11:47  -6.40  -4.83  -620.457529    2      1      
iter:  12  05:15:08  -6.90  -5.02  -620.457618    2      1      
iter:  13  05:18:27  -7.22  -5.10  -620.457803    2      1      
iter:  14  05:21:40  -7.15  -5.15  -620.457779    2      1      
iter:  15  05:24:53  -7.42  -5.33  -620.457688    2      1      

Converged after 15 iterations.

Dipole moment: (-36.897958, -37.043511, 0.985006) |e|*Ang

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

Kinetic:       +666.063439
Potential:     -825.844064
External:        +0.000000
XC:            -492.659851
Entropy (-ST):   -0.389132
Local:          +32.177354
--------------------------
Free energy:   -620.652254
Extrapolated:  -620.457688

Fermi level: -5.82899

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.02050    0.19369
  0   298     -5.87978    0.13874
  0   299     -5.74962    0.06919
  0   300     -5.21691    0.00049

  1   297     -6.07924    0.41081
  1   298     -5.94528    0.33861
  1   299     -5.74715    0.13605
  1   300     -5.21574    0.00096



Forces in eV/Ang:
  0 O    -0.00004   -0.00028    1.96126
  1 Ti   -0.00004   -0.00038   -3.02809
  2 Ti    0.00011   -0.00108    3.29327
  3 O    -2.36007   -0.00053   -1.02980
  4 O     2.35975   -0.00054   -1.02975
  5 O    -0.00082   -0.00914    0.70167
  6 O    -0.00036   -0.00025   -1.93996
  7 Ti    0.00229    0.01630    2.34701
  8 Ti    0.00023    0.09773   -0.40188
  9 O    -0.67507    0.00233   -0.07240
 10 O     0.66661    0.00593   -0.08304
 11 O    -0.01562    0.01099   -1.20089
 12 O    -0.00788   -0.06686    0.26300
 13 Ti   -0.00198    0.02558   -0.52344
 14 Ti   -0.00589   -0.02466   -0.55902
 15 O     0.00666    0.01276    0.09511
 16 O    -0.00976   -0.00938    0.11164
 17 O    -0.00040    0.03897    0.98430
 18 O     0.00655    0.13820    0.78185
 19 Ti   -0.00972   -0.09356   -0.67497
 20 Ti   -0.02652   -0.98185   -1.79453
 21 O    -0.32672    0.15146    0.33435
 22 O     0.31487    0.15210    0.34596
 23 O    -0.00470    0.30289    0.18415
 24 O     0.00002    0.00060    1.95861
 25 Ti   -0.00000    0.00166   -3.01404
 26 Ti    0.00014   -0.00006    3.29035
 27 O    -2.35955    0.00065   -1.02928
 28 O     2.35922    0.00069   -1.02926
 29 O    -0.00131    0.00127    0.68362
 30 O    -0.00020    0.00579   -1.93662
 31 Ti    0.00252    0.01218    2.37929
 32 Ti   -0.00096   -0.04992   -0.42430
 33 O    -0.71352   -0.00525   -0.05273
 34 O     0.70692   -0.00707   -0.06112
 35 O    -0.01730    0.01337   -1.19434
 36 O    -0.00411    0.02801    0.31179
 37 Ti    0.00365    0.08728   -0.50866
 38 Ti   -0.00163    0.00589   -0.58750
 39 O    -0.04082    0.00935    0.09723
 40 O     0.05029   -0.00370    0.10100
 41 O    -0.00303    0.02479    0.48390
 42 O    -0.00655    0.01858    0.81424
 43 Ti    0.02985   -0.49493   -0.92943
 44 Ti    0.01278   -0.04413   -2.45128
 45 O    -0.65298    0.95661    0.72121
 46 O     0.63589    0.91662    0.65201
 47 O     0.01215   -0.02954    0.65504
 48 O     0.00002    0.00015    1.96161
 49 Ti   -0.00008   -0.00176   -3.01683
 50 Ti    0.00012    0.00182    3.29123
 51 O    -2.35985   -0.00022   -1.02929
 52 O     2.35950   -0.00019   -1.02921
 53 O    -0.00149    0.01228    0.69849
 54 O    -0.00032   -0.00137   -1.93557
 55 Ti    0.00393   -0.02245    2.36662
 56 Ti   -0.00094   -0.04589   -0.49711
 57 O    -0.71759    0.01610   -0.03275
 58 O     0.70928    0.01441   -0.04525
 59 O    -0.01267    0.04159   -1.21318
 60 O     0.00526    0.02755    0.26316
 61 Ti   -0.00630   -0.11371   -0.46478
 62 Ti    0.00142    0.02906   -0.51375
 63 O     0.00595   -0.01364    0.08461
 64 O    -0.01467   -0.00722    0.08703
 65 O     0.01534   -0.02640    0.91304
 66 O    -0.00203   -0.05938    0.77830
 67 Ti   -0.00724    0.46906   -0.91907
 68 Ti    0.01814    0.89493   -1.11019
 69 O    -0.79656   -1.15508    0.75381
 70 O     0.77607   -1.14592    0.77561
 71 O     0.02103   -0.25369    0.13125
 72 O     0.03656    0.35081   -0.08864
 73 N    -0.05330   -0.06858    0.19417
 74 O    -0.05001   -0.21878    0.49008
 75 N     0.04855    0.30970   -0.04848

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.845861    2.472252   25.561339    ( 0.0000,  0.0000,  0.0000)
  73 N      2.928716    3.319378   26.313715    ( 0.0000,  0.0000,  0.0000)
  74 O      3.253118    4.925812   24.877974    ( 0.0000,  0.0000,  0.0000)
  75 N      3.203299    4.257174   23.898499    ( 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  06:47:54  -3.05   +inf  -620.676713    3      1      
iter:   2  06:51:21  -3.11  -2.72  -620.473665    4      1      
iter:   3  06:54:49  -3.72  -2.62  -620.496648    3      1      
iter:   4  06:58:14  -4.37  -3.19  -620.456836    3      1      
iter:   5  07:01:42  -4.66  -3.58  -620.458621    3      1      
iter:   6  07:05:07  -4.55  -3.70  -620.446923    2      1      
iter:   7  07:08:36  -4.72  -3.84  -620.452802    3      1      
iter:   8  07:12:03  -4.99  -3.93  -620.449012    3      1      
iter:   9  07:15:28  -5.34  -4.11  -620.449926    2      1      
iter:  10  07:18:56  -5.28  -4.37  -620.450179    2      1      
iter:  11  07:22:21  -5.44  -4.42  -620.449779    2      1      
iter:  12  07:25:48  -5.90  -4.55  -620.449363    2      1      
iter:  13  07:29:14  -6.24  -4.63  -620.450424    2      1      
iter:  14  07:32:40  -6.47  -4.69  -620.449835    2      1      
iter:  15  07:36:05  -6.64  -4.91  -620.449762    2      1      
iter:  16  07:39:23  -6.84  -4.95  -620.449865    2      1      
iter:  17  07:42:36  -7.20  -5.11  -620.449962    2      1      
iter:  18  07:45:50  -7.35  -5.14  -620.449812    2      1      
iter:  19  07:49:04  -7.54  -5.21  -620.449863    2      1      

Converged after 19 iterations.

Dipole moment: (-36.898782, -37.046455, 1.004253) |e|*Ang

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

Kinetic:       +667.289827
Potential:     -826.803080
External:        +0.000000
XC:            -492.924508
Entropy (-ST):   -0.389563
Local:          +32.182680
--------------------------
Free energy:   -620.644644
Extrapolated:  -620.449863

Fermi level: -5.81102

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.00272    0.19373
  0   298     -5.86224    0.13896
  0   299     -5.73159    0.06917
  0   300     -5.20244    0.00050

  1   297     -6.06141    0.41085
  1   298     -5.92771    0.33893
  1   299     -5.72906    0.13594
  1   300     -5.20128    0.00100



Forces in eV/Ang:
  0 O    -0.00005   -0.00029    1.96092
  1 Ti   -0.00004   -0.00038   -3.02828
  2 Ti    0.00011   -0.00108    3.29371
  3 O    -2.36019   -0.00053   -1.02983
  4 O     2.35987   -0.00054   -1.02979
  5 O    -0.00082   -0.00915    0.70166
  6 O    -0.00036   -0.00026   -1.93987
  7 Ti    0.00230    0.01630    2.34773
  8 Ti    0.00022    0.09777   -0.40232
  9 O    -0.67516    0.00233   -0.07220
 10 O     0.66670    0.00593   -0.08284
 11 O    -0.01563    0.01102   -1.20045
 12 O    -0.00788   -0.06717    0.26386
 13 Ti   -0.00197    0.02574   -0.52497
 14 Ti   -0.00584   -0.02444   -0.56181
 15 O     0.00623    0.01274    0.09567
 16 O    -0.00933   -0.00942    0.11219
 17 O    -0.00032    0.03850    0.98615
 18 O     0.00642    0.13828    0.78525
 19 Ti   -0.00976   -0.09386   -0.68218
 20 Ti   -0.02750   -0.97704   -1.79974
 21 O    -0.32533    0.15138    0.33570
 22 O     0.31358    0.15204    0.34732
 23 O    -0.00483    0.30262    0.18918
 24 O     0.00002    0.00060    1.95826
 25 Ti   -0.00000    0.00166   -3.01421
 26 Ti    0.00014   -0.00005    3.29081
 27 O    -2.35969    0.00064   -1.02930
 28 O     2.35935    0.00069   -1.02928
 29 O    -0.00131    0.00127    0.68358
 30 O    -0.00020    0.00580   -1.93651
 31 Ti    0.00252    0.01227    2.38010
 32 Ti   -0.00097   -0.04993   -0.42458
 33 O    -0.71359   -0.00525   -0.05249
 34 O     0.70698   -0.00708   -0.06089
 35 O    -0.01730    0.01338   -1.19381
 36 O    -0.00412    0.02807    0.31231
 37 Ti    0.00360    0.08879   -0.50887
 38 Ti   -0.00161    0.00596   -0.59049
 39 O    -0.04146    0.00929    0.09770
 40 O     0.05092   -0.00375    0.10149
 41 O    -0.00296    0.02479    0.48218
 42 O    -0.00666    0.01879    0.81776
 43 Ti    0.03095   -0.49600   -0.93849
 44 Ti    0.01110   -0.05032   -2.52817
 45 O    -0.64848    0.95201    0.72234
 46 O     0.63131    0.91103    0.65018
 47 O     0.01182   -0.02974    0.66157
 48 O     0.00002    0.00015    1.96127
 49 Ti   -0.00008   -0.00176   -3.01699
 50 Ti    0.00012    0.00181    3.29168
 51 O    -2.35998   -0.00022   -1.02931
 52 O     2.35964   -0.00019   -1.02923
 53 O    -0.00149    0.01228    0.69847
 54 O    -0.00032   -0.00136   -1.93548
 55 Ti    0.00393   -0.02255    2.36742
 56 Ti   -0.00095   -0.04592   -0.49755
 57 O    -0.71765    0.01611   -0.03251
 58 O     0.70934    0.01442   -0.04502
 59 O    -0.01267    0.04157   -1.21273
 60 O     0.00526    0.02779    0.26400
 61 Ti   -0.00627   -0.11524   -0.46534
 62 Ti    0.00143    0.02893   -0.51656
 63 O     0.00533   -0.01364    0.08512
 64 O    -0.01406   -0.00721    0.08754
 65 O     0.01532   -0.02612    0.91520
 66 O    -0.00203   -0.05933    0.78179
 67 Ti   -0.00735    0.47051   -0.92804
 68 Ti    0.01836    0.89135   -1.11541
 69 O    -0.79312   -1.15056    0.75546
 70 O     0.77191   -1.14088    0.77693
 71 O     0.02113   -0.25359    0.13544
 72 O    -0.00085    0.10369   -0.37038
 73 N    -0.00817    0.20486    0.48362
 74 O    -0.05149    0.00253    0.86901
 75 N     0.03344    0.07375   -0.37447

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.847746    2.460131   25.571840    ( 0.0000,  0.0000,  0.0000)
  73 N      2.918719    3.327769   26.294928    ( 0.0000,  0.0000,  0.0000)
  74 O      3.261222    4.925644   24.838804    ( 0.0000,  0.0000,  0.0000)
  75 N      3.196222    4.260756   23.876360    ( 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  07:57:05  -1.94   +inf  -621.075872    31     1      
iter:   2  08:00:31  -2.53  -2.56  -620.440708    32     1      
iter:   3  08:03:57  -2.83  -3.05  -620.375455    4      1      
iter:   4  08:07:22  -3.36  -2.91  -620.476887    3      1      
iter:   5  08:10:48  -3.32  -2.98  -620.372314    3      1      
iter:   6  08:14:14  -3.73  -2.93  -620.372907    3      1      
iter:   7  08:17:38  -3.66  -3.19  -620.392905    3      1      
iter:   8  08:21:05  -4.07  -3.56  -620.386375    3      1      
iter:   9  08:24:32  -4.19  -3.67  -620.390572    2      1      
iter:  10  08:27:58  -4.59  -3.91  -620.390123    2      1      
iter:  11  08:31:25  -4.70  -3.95  -620.390184    2      1      
iter:  12  08:34:51  -4.82  -4.18  -620.389890    2      1      
iter:  13  08:38:16  -5.33  -4.32  -620.390185    2      1      
iter:  14  08:41:44  -5.65  -4.38  -620.389669    2      1      
iter:  15  08:45:10  -5.68  -4.49  -620.390730    2      1      
iter:  16  08:48:35  -5.97  -4.46  -620.390475    2      1      
iter:  17  08:52:00  -6.19  -4.62  -620.390338    2      1      
iter:  18  08:55:20  -6.38  -4.66  -620.390222    2      1      
iter:  19  08:58:41  -6.38  -4.63  -620.390689    2      1      
iter:  20  09:01:57  -6.31  -4.65  -620.389838    2      1      
iter:  21  09:05:10  -6.94  -4.84  -620.390330    2      1      
iter:  22  09:08:23  -6.82  -4.88  -620.389896    2      1      
iter:  23  09:11:36  -7.06  -5.00  -620.389938    2      1      
iter:  24  09:14:49  -7.07  -5.09  -620.389972    2      1      
iter:  25  09:18:02  -7.41  -5.15  -620.389997    2      1      

Converged after 25 iterations.

Dipole moment: (-36.899526, -37.049828, 1.039090) |e|*Ang

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

Kinetic:       +670.469026
Potential:     -829.277883
External:        +0.000000
XC:            -493.559720
Entropy (-ST):   -0.394013
Local:          +32.175586
--------------------------
Free energy:   -620.587003
Extrapolated:  -620.389997

Fermi level: -5.77865

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.97058    0.19379
  0   298     -5.82924    0.13863
  0   299     -5.70043    0.06974
  0   300     -5.19315    0.00063

  1   297     -6.02932    0.41094
  1   298     -5.89473    0.33843
  1   299     -5.69797    0.13714
  1   300     -5.19200    0.00126



Forces in eV/Ang:
  0 O    -0.00005   -0.00030    1.96075
  1 Ti   -0.00004   -0.00039   -3.02691
  2 Ti    0.00011   -0.00107    3.29553
  3 O    -2.36018   -0.00053   -1.02990
  4 O     2.35985   -0.00054   -1.02985
  5 O    -0.00082   -0.00916    0.70076
  6 O    -0.00036   -0.00027   -1.94065
  7 Ti    0.00230    0.01635    2.34733
  8 Ti    0.00020    0.09787   -0.39951
  9 O    -0.67454    0.00234   -0.07285
 10 O     0.66608    0.00594   -0.08350
 11 O    -0.01565    0.01098   -1.20137
 12 O    -0.00783   -0.06735    0.25998
 13 Ti   -0.00197    0.02592   -0.52011
 14 Ti   -0.00570   -0.02387   -0.55871
 15 O     0.00594    0.01282    0.09482
 16 O    -0.00904   -0.00942    0.11135
 17 O     0.00005    0.03705    0.97901
 18 O     0.00595    0.13662    0.78384
 19 Ti   -0.00975   -0.09311   -0.68874
 20 Ti   -0.03228   -0.95719   -1.79809
 21 O    -0.32065    0.15082    0.33870
 22 O     0.30934    0.15179    0.35035
 23 O    -0.00537    0.29888    0.19779
 24 O     0.00002    0.00059    1.95808
 25 Ti   -0.00000    0.00172   -3.01276
 26 Ti    0.00014   -0.00006    3.29263
 27 O    -2.35967    0.00064   -1.02938
 28 O     2.35933    0.00069   -1.02935
 29 O    -0.00131    0.00126    0.68241
 30 O    -0.00020    0.00580   -1.93730
 31 Ti    0.00253    0.01226    2.37971
 32 Ti   -0.00099   -0.04993   -0.42090
 33 O    -0.71297   -0.00534   -0.05318
 34 O     0.70636   -0.00718   -0.06159
 35 O    -0.01732    0.01337   -1.19480
 36 O    -0.00413    0.02808    0.30637
 37 Ti    0.00334    0.09237   -0.50064
 38 Ti   -0.00154    0.00574   -0.58728
 39 O    -0.04265    0.00911    0.09671
 40 O     0.05208   -0.00394    0.10068
 41 O    -0.00271    0.02493    0.46800
 42 O    -0.00713    0.01910    0.81638
 43 Ti    0.03608   -0.49836   -0.95049
 44 Ti    0.00372   -0.07353   -2.89029
 45 O    -0.62890    0.92825    0.72049
 46 O     0.61177    0.88327    0.63479
 47 O     0.00995   -0.02903    0.67551
 48 O     0.00002    0.00016    1.96109
 49 Ti   -0.00008   -0.00181   -3.01555
 50 Ti    0.00012    0.00180    3.29349
 51 O    -2.35997   -0.00022   -1.02938
 52 O     2.35962   -0.00019   -1.02931
 53 O    -0.00149    0.01231    0.69756
 54 O    -0.00032   -0.00135   -1.93626
 55 Ti    0.00393   -0.02258    2.36701
 56 Ti   -0.00097   -0.04601   -0.49466
 57 O    -0.71701    0.01619   -0.03320
 58 O     0.70871    0.01451   -0.04572
 59 O    -0.01267    0.04159   -1.21362
 60 O     0.00529    0.02818    0.26005
 61 Ti   -0.00613   -0.11881   -0.45742
 62 Ti    0.00138    0.02843   -0.51325
 63 O     0.00434   -0.01343    0.08429
 64 O    -0.01311   -0.00695    0.08677
 65 O     0.01525   -0.02526    0.90912
 66 O    -0.00194   -0.05814    0.78058
 67 Ti   -0.00742    0.47335   -0.94025
 68 Ti    0.01903    0.87626   -1.11557
 69 O    -0.77813   -1.12661    0.75941
 70 O     0.75324   -1.11403    0.77874
 71 O     0.02176   -0.25099    0.14438
 72 O    -0.02471   -0.18378   -0.73956
 73 N     0.04555    0.60088    0.93546
 74 O    -0.01089    0.66819    2.06680
 75 N     0.02858   -0.64632   -1.25553

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.847507    2.468436   25.564309    ( 0.0000,  0.0000,  0.0000)
  73 N      2.923836    3.323080   26.307318    ( 0.0000,  0.0000,  0.0000)
  74 O      3.256698    4.926542   24.868159    ( 0.0000,  0.0000,  0.0000)
  75 N      3.200985    4.258624   23.890346    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:26:06  -2.16   +inf  -620.973401    5      1      
iter:   2  09:29:34  -2.10  -2.26  -621.300322    4      1      
iter:   3  09:32:59  -3.08  -2.50  -620.778359    30     1      
iter:   4  09:36:28  -3.16  -2.65  -620.541376    4      1      
iter:   5  09:39:56  -3.86  -2.91  -620.551356    2      1      
iter:   6  09:43:22  -3.62  -2.89  -620.579776    3      1      
iter:   7  09:46:48  -2.89  -2.81  -620.444430    3      1      
iter:   8  09:50:13  -3.30  -2.71  -620.458691    4      1      
iter:   9  09:53:41  -3.65  -2.61  -620.439626    3      1      
iter:  10  09:57:08  -4.19  -3.46  -620.431295    3      1      
iter:  11  10:00:33  -4.06  -3.52  -620.453605    2      1      
iter:  12  10:04:00  -3.98  -3.48  -620.459109    3      1      
iter:  13  10:07:27  -4.36  -3.38  -620.452292    3      1      
iter:  14  10:10:53  -4.57  -3.52  -620.441524    3      1      
iter:  15  10:14:19  -4.87  -3.90  -620.439723    2      1      
iter:  16  10:17:44  -5.09  -4.10  -620.438231    2      1      
iter:  17  10:21:08  -5.71  -4.26  -620.438376    2      1      
iter:  18  10:24:29  -5.74  -4.38  -620.438911    2      1      
iter:  19  10:27:49  -5.86  -4.43  -620.437910    2      1      
iter:  20  10:31:11  -6.30  -4.49  -620.438302    2      1      
iter:  21  10:34:31  -6.45  -4.65  -620.438000    2      1      
iter:  22  10:37:46  -6.56  -4.77  -620.438454    2      1      
iter:  23  10:41:00  -7.09  -4.93  -620.438369    2      1      
iter:  24  10:44:13  -7.17  -5.03  -620.438294    2      1      
iter:  25  10:47:27  -7.08  -5.12  -620.438318    2      1      
iter:  26  10:50:41  -7.30  -5.27  -620.438385    2      1      
iter:  27  10:53:55  -7.66  -5.30  -620.438368    2      1      

Converged after 27 iterations.

Dipole moment: (-36.899231, -37.048907, 1.009242) |e|*Ang

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

Kinetic:       +667.879548
Potential:     -827.263997
External:        +0.000000
XC:            -493.036892
Entropy (-ST):   -0.391573
Local:          +32.178759
--------------------------
Free energy:   -620.634155
Extrapolated:  -620.438368

Fermi level: -5.80648

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.99811    0.19372
  0   298     -5.85675    0.13846
  0   299     -5.72787    0.06955
  0   300     -5.20294    0.00053

  1   297     -6.05685    0.41084
  1   298     -5.92228    0.33820
  1   299     -5.72545    0.13681
  1   300     -5.20179    0.00105



Forces in eV/Ang:
  0 O    -0.00004   -0.00030    1.96143
  1 Ti   -0.00005   -0.00038   -3.02809
  2 Ti    0.00011   -0.00106    3.29456
  3 O    -2.36050   -0.00053   -1.02976
  4 O     2.36017   -0.00054   -1.02972
  5 O    -0.00082   -0.00918    0.70166
  6 O    -0.00039   -0.00027   -1.94020
  7 Ti    0.00230    0.01632    2.34737
  8 Ti    0.00021    0.09779   -0.39981
  9 O    -0.67456    0.00234   -0.07237
 10 O     0.66610    0.00594   -0.08302
 11 O    -0.01562    0.01100   -1.20088
 12 O    -0.00785   -0.06678    0.26100
 13 Ti   -0.00198    0.02567   -0.51981
 14 Ti   -0.00581   -0.02430   -0.55668
 15 O     0.00640    0.01281    0.09447
 16 O    -0.00950   -0.00938    0.11101
 17 O    -0.00017    0.03785    0.97873
 18 O     0.00624    0.13715    0.78064
 19 Ti   -0.00977   -0.09396   -0.67878
 20 Ti   -0.02945   -0.96864   -1.79233
 21 O    -0.32381    0.15136    0.33634
 22 O     0.31221    0.15216    0.34801
 23 O    -0.00494    0.30078    0.19021
 24 O     0.00002    0.00060    1.95875
 25 Ti   -0.00000    0.00170   -3.01400
 26 Ti    0.00014   -0.00006    3.29167
 27 O    -2.36000    0.00064   -1.02924
 28 O     2.35966    0.00069   -1.02922
 29 O    -0.00131    0.00127    0.68348
 30 O    -0.00019    0.00579   -1.93686
 31 Ti    0.00252    0.01227    2.37973
 32 Ti   -0.00097   -0.04993   -0.42176
 33 O    -0.71299   -0.00529   -0.05266
 34 O     0.70639   -0.00712   -0.06106
 35 O    -0.01730    0.01338   -1.19426
 36 O    -0.00411    0.02798    0.30867
 37 Ti    0.00348    0.08878   -0.50365
 38 Ti   -0.00161    0.00572   -0.58529
 39 O    -0.04166    0.00929    0.09630
 40 O     0.05111   -0.00375    0.10016
 41 O    -0.00286    0.02489    0.47596
 42 O    -0.00682    0.01854    0.81265
 43 Ti    0.03302   -0.49486   -0.93542
 44 Ti    0.00856   -0.05905   -2.62558
 45 O    -0.64151    0.94182    0.72054
 46 O     0.62433    0.89885    0.64369
 47 O     0.01139   -0.03049    0.66087
 48 O     0.00003    0.00016    1.96178
 49 Ti   -0.00008   -0.00179   -3.01678
 50 Ti    0.00013    0.00180    3.29253
 51 O    -2.36029   -0.00022   -1.02925
 52 O     2.35995   -0.00019   -1.02917
 53 O    -0.00149    0.01231    0.69847
 54 O    -0.00031   -0.00135   -1.93580
 55 Ti    0.00394   -0.02256    2.36704
 56 Ti   -0.00096   -0.04593   -0.49502
 57 O    -0.71705    0.01613   -0.03269
 58 O     0.70874    0.01445   -0.04520
 59 O    -0.01267    0.04157   -1.21319
 60 O     0.00528    0.02762    0.26110
 61 Ti   -0.00621   -0.11524   -0.46001
 62 Ti    0.00138    0.02874   -0.51134
 63 O     0.00519   -0.01353    0.08374
 64 O    -0.01394   -0.00708    0.08620
 65 O     0.01531   -0.02566    0.90825
 66 O    -0.00197   -0.05848    0.77738
 67 Ti   -0.00752    0.47034   -0.92623
 68 Ti    0.01879    0.88456   -1.11027
 69 O    -0.78628   -1.13950    0.75187
 70 O     0.76382   -1.12909    0.77318
 71 O     0.02147   -0.25116    0.13548
 72 O    -0.01620    0.07063   -0.47083
 73 N     0.03002    0.27300    0.60635
 74 O    -0.07954    0.04704    1.02913
 75 N     0.03043   -0.01244   -0.44706

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.847765    2.481193   25.552715    ( 0.0000,  0.0000,  0.0000)
  73 N      2.929596    3.316318   26.324608    ( 0.0000,  0.0000,  0.0000)
  74 O      3.250516    4.926006   24.907675    ( 0.0000,  0.0000,  0.0000)
  75 N      3.206811    4.258702   23.908869    ( 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  11:01:56  -1.92   +inf  -621.287860    4      1      
iter:   2  11:05:23  -1.86  -2.14  -621.779242    4      1      
iter:   3  11:08:48  -2.69  -2.31  -620.835859    29     1      
iter:   4  11:12:14  -2.98  -2.60  -620.631470    3      1      
iter:   5  11:15:41  -3.27  -2.77  -620.563111    3      1      
iter:   6  11:19:07  -3.09  -2.88  -620.479919    3      1      
iter:   7  11:22:31  -3.56  -3.23  -620.501598    3      1      
iter:   8  11:26:00  -3.66  -3.20  -620.476909    3      1      
iter:   9  11:29:26  -4.10  -3.42  -620.514378    3      1      
iter:  10  11:32:51  -3.82  -3.16  -620.476375    3      1      
iter:  11  11:36:20  -3.88  -3.61  -620.466896    3      1      
iter:  12  11:39:44  -4.35  -3.77  -620.470824    2      1      
iter:  13  11:43:10  -4.64  -3.88  -620.467383    3      1      
iter:  14  11:46:38  -5.11  -3.99  -620.469920    2      1      
iter:  15  11:50:03  -5.30  -4.05  -620.469461    2      1      
iter:  16  11:53:32  -5.37  -4.22  -620.469093    2      1      
iter:  17  11:56:54  -5.60  -4.43  -620.468983    2      1      
iter:  18  12:00:12  -5.90  -4.46  -620.469007    2      1      
iter:  19  12:03:31  -6.12  -4.53  -620.468724    2      1      
iter:  20  12:06:49  -6.45  -4.81  -620.469050    2      1      
iter:  21  12:10:08  -6.78  -4.86  -620.469007    2      1      
iter:  22  12:13:23  -6.80  -4.89  -620.469152    2      1      
iter:  23  12:16:36  -7.02  -5.02  -620.469019    2      1      
iter:  24  12:19:49  -7.26  -5.19  -620.469010    2      1      
iter:  25  12:23:02  -7.34  -5.25  -620.469073    2      1      
iter:  26  12:26:15  -7.61  -5.48  -620.469071    1      1      

Converged after 26 iterations.

Dipole moment: (-36.898232, -37.045702, 0.968605) |e|*Ang

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

Kinetic:       +664.807491
Potential:     -824.864266
External:        +0.000000
XC:            -492.396195
Entropy (-ST):   -0.388640
Local:          +32.178220
--------------------------
Free energy:   -620.663391
Extrapolated:  -620.469071

Fermi level: -5.84419

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.03555    0.19365
  0   298     -5.89431    0.13838
  0   299     -5.76506    0.06931
  0   300     -5.21579    0.00041

  1   297     -6.09428    0.41076
  1   298     -5.95987    0.33812
  1   299     -5.76268    0.13636
  1   300     -5.21464    0.00082



Forces in eV/Ang:
  0 O    -0.00004   -0.00028    1.96145
  1 Ti   -0.00004   -0.00038   -3.02764
  2 Ti    0.00011   -0.00107    3.29287
  3 O    -2.35988   -0.00053   -1.02964
  4 O     2.35955   -0.00054   -1.02960
  5 O    -0.00082   -0.00913    0.70188
  6 O    -0.00036   -0.00025   -1.93980
  7 Ti    0.00229    0.01629    2.34784
  8 Ti    0.00023    0.09773   -0.40025
  9 O    -0.67492    0.00233   -0.07245
 10 O     0.66646    0.00593   -0.08309
 11 O    -0.01562    0.01101   -1.20118
 12 O    -0.00787   -0.06616    0.26195
 13 Ti   -0.00201    0.02543   -0.51966
 14 Ti   -0.00593   -0.02517   -0.55375
 15 O     0.00705    0.01274    0.09435
 16 O    -0.01017   -0.00939    0.11090
 17 O    -0.00042    0.03947    0.98079
 18 O     0.00664    0.13806    0.77654
 19 Ti   -0.00981   -0.09449   -0.66776
 20 Ti   -0.02595   -0.98391   -1.78906
 21 O    -0.32780    0.15191    0.33211
 22 O     0.31585    0.15257    0.34375
 23 O    -0.00458    0.30287    0.18045
 24 O     0.00002    0.00060    1.95881
 25 Ti    0.00000    0.00164   -3.01357
 26 Ti    0.00014   -0.00006    3.28998
 27 O    -2.35936    0.00064   -1.02911
 28 O     2.35902    0.00069   -1.02909
 29 O    -0.00131    0.00127    0.68393
 30 O    -0.00020    0.00579   -1.93647
 31 Ti    0.00251    0.01229    2.38014
 32 Ti   -0.00095   -0.04992   -0.42293
 33 O    -0.71337   -0.00521   -0.05276
 34 O     0.70676   -0.00703   -0.06116
 35 O    -0.01730    0.01337   -1.19464
 36 O    -0.00410    0.02791    0.31152
 37 Ti    0.00365    0.08362   -0.50749
 38 Ti   -0.00167    0.00579   -0.58240
 39 O    -0.03999    0.00957    0.09654
 40 O     0.04946   -0.00347    0.10029
 41 O    -0.00311    0.02480    0.48787
 42 O    -0.00641    0.01811    0.80826
 43 Ti    0.02912   -0.49124   -0.91932
 44 Ti    0.01454   -0.02894   -2.30505
 45 O    -0.65806    0.96071    0.71917
 46 O     0.64086    0.92075    0.65292
 47 O     0.01277   -0.03073    0.64542
 48 O     0.00002    0.00014    1.96179
 49 Ti   -0.00008   -0.00174   -3.01636
 50 Ti    0.00012    0.00180    3.29084
 51 O    -2.35965   -0.00022   -1.02912
 52 O     2.35931   -0.00019   -1.02904
 53 O    -0.00149    0.01226    0.69870
 54 O    -0.00032   -0.00136   -1.93541
 55 Ti    0.00393   -0.02256    2.36747
 56 Ti   -0.00094   -0.04589   -0.49554
 57 O    -0.71744    0.01606   -0.03279
 58 O     0.70913    0.01437   -0.04529
 59 O    -0.01267    0.04154   -1.21351
 60 O     0.00526    0.02691    0.26217
 61 Ti   -0.00631   -0.11021   -0.46356
 62 Ti    0.00138    0.02946   -0.50857
 63 O     0.00673   -0.01377    0.08385
 64 O    -0.01544   -0.00735    0.08626
 65 O     0.01535   -0.02684    0.90905
 66 O    -0.00197   -0.05928    0.77299
 67 Ti   -0.00793    0.46662   -0.90823
 68 Ti    0.01865    0.89475   -1.10261
 69 O    -0.79952   -1.15897    0.74538
 70 O     0.77996   -1.15117    0.76854
 71 O     0.02102   -0.25240    0.12591
 72 O     0.03511    0.30856    0.02551
 73 N    -0.03856   -0.12431    0.08225
 74 O    -0.05317   -0.48001   -0.13239
 75 N     0.06062    0.62464    0.44724

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.849166    2.478324   25.555860    ( 0.0000,  0.0000,  0.0000)
  73 N      2.925636    3.318879   26.319276    ( 0.0000,  0.0000,  0.0000)
  74 O      3.253465    4.925025   24.897208    ( 0.0000,  0.0000,  0.0000)
  75 N      3.204995    4.262252   23.904133    ( 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  13:10:31  -2.92   +inf  -620.693180    3      1      
iter:   2  13:13:59  -3.06  -2.73  -620.490586    3      1      
iter:   3  13:17:25  -3.62  -2.61  -620.517698    3      1      
iter:   4  13:20:50  -4.25  -3.17  -620.475615    3      1      
iter:   5  13:24:17  -4.39  -3.54  -620.475249    3      1      
iter:   6  13:27:42  -4.37  -3.67  -620.460687    2      1      
iter:   7  13:31:09  -4.72  -3.71  -620.469315    3      1      
iter:   8  13:34:37  -4.87  -3.91  -620.465124    3      1      
iter:   9  13:38:02  -5.13  -4.08  -620.466012    2      1      
iter:  10  13:41:29  -5.26  -4.32  -620.466385    2      1      
iter:  11  13:44:55  -5.46  -4.41  -620.466526    2      1      
iter:  12  13:48:18  -5.71  -4.56  -620.465834    2      1      
iter:  13  13:51:47  -6.10  -4.67  -620.466191    2      1      
iter:  14  13:55:11  -6.44  -4.80  -620.466221    2      1      
iter:  15  13:58:27  -6.72  -4.86  -620.466454    2      1      
iter:  16  14:01:40  -6.64  -5.00  -620.466271    2      1      
iter:  17  14:04:53  -7.02  -5.00  -620.466252    2      1      
iter:  18  14:08:06  -7.30  -5.02  -620.466261    2      1      
iter:  19  14:11:20  -7.12  -5.11  -620.466116    2      1      
iter:  20  14:14:34  -7.23  -5.06  -620.466329    2      1      
iter:  21  14:17:48  -7.71  -5.60  -620.466249    2      1      

Converged after 21 iterations.

Dipole moment: (-36.898398, -37.045831, 0.984375) |e|*Ang

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

Kinetic:       +665.973341
Potential:     -825.775090
External:        +0.000000
XC:            -492.647494
Entropy (-ST):   -0.389476
Local:          +32.177733
--------------------------
Free energy:   -620.660987
Extrapolated:  -620.466249

Fermi level: -5.82963

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.02107    0.19367
  0   298     -5.88000    0.13852
  0   299     -5.75060    0.06936
  0   300     -5.20725    0.00044

  1   297     -6.07982    0.41079
  1   298     -5.94553    0.33829
  1   299     -5.74819    0.13642
  1   300     -5.20609    0.00087



Forces in eV/Ang:
  0 O    -0.00004   -0.00029    1.96113
  1 Ti   -0.00004   -0.00038   -3.02823
  2 Ti    0.00011   -0.00107    3.29314
  3 O    -2.35994   -0.00053   -1.02969
  4 O     2.35962   -0.00054   -1.02964
  5 O    -0.00082   -0.00914    0.70151
  6 O    -0.00036   -0.00026   -1.93997
  7 Ti    0.00229    0.01629    2.34757
  8 Ti    0.00023    0.09775   -0.40063
  9 O    -0.67489    0.00233   -0.07237
 10 O     0.66644    0.00593   -0.08301
 11 O    -0.01563    0.01102   -1.20119
 12 O    -0.00787   -0.06642    0.26184
 13 Ti   -0.00199    0.02566   -0.52088
 14 Ti   -0.00586   -0.02475   -0.55621
 15 O     0.00669    0.01271    0.09470
 16 O    -0.00979   -0.00946    0.11123
 17 O    -0.00030    0.03902    0.98141
 18 O     0.00646    0.13787    0.77892
 19 Ti   -0.00981   -0.09404   -0.67269
 20 Ti   -0.02752   -0.97924   -1.79213
 21 O    -0.32629    0.15167    0.33360
 22 O     0.31445    0.15241    0.34525
 23 O    -0.00479    0.30216    0.18435
 24 O     0.00002    0.00060    1.95847
 25 Ti   -0.00000    0.00165   -3.01419
 26 Ti    0.00014   -0.00006    3.29023
 27 O    -2.35943    0.00065   -1.02916
 28 O     2.35910    0.00069   -1.02914
 29 O    -0.00131    0.00127    0.68352
 30 O    -0.00020    0.00579   -1.93662
 31 Ti    0.00252    0.01227    2.37993
 32 Ti   -0.00096   -0.04992   -0.42317
 33 O    -0.71334   -0.00522   -0.05265
 34 O     0.70673   -0.00705   -0.06105
 35 O    -0.01730    0.01337   -1.19461
 36 O    -0.00410    0.02796    0.31106
 37 Ti    0.00357    0.08496   -0.50741
 38 Ti   -0.00163    0.00577   -0.58478
 39 O    -0.04060    0.00952    0.09682
 40 O     0.05007   -0.00352    0.10062
 41 O    -0.00303    0.02498    0.48578
 42 O    -0.00655    0.01849    0.81098
 43 Ti    0.03084   -0.49275   -0.92641
 44 Ti    0.01235   -0.03508   -2.39147
 45 O    -0.65261    0.95541    0.72088
 46 O     0.63531    0.91395    0.65068
 47 O     0.01233   -0.03024    0.65273
 48 O     0.00002    0.00015    1.96148
 49 Ti   -0.00008   -0.00175   -3.01698
 50 Ti    0.00012    0.00181    3.29110
 51 O    -2.35973   -0.00022   -1.02917
 52 O     2.35938   -0.00019   -1.02909
 53 O    -0.00149    0.01228    0.69834
 54 O    -0.00032   -0.00136   -1.93558
 55 Ti    0.00393   -0.02253    2.36726
 56 Ti   -0.00094   -0.04591   -0.49591
 57 O    -0.71741    0.01608   -0.03268
 58 O     0.70910    0.01439   -0.04519
 59 O    -0.01267    0.04153   -1.21350
 60 O     0.00527    0.02711    0.26210
 61 Ti   -0.00626   -0.11165   -0.46382
 62 Ti    0.00139    0.02915   -0.51112
 63 O     0.00617   -0.01370    0.08423
 64 O    -0.01489   -0.00727    0.08665
 65 O     0.01532   -0.02669    0.91026
 66 O    -0.00195   -0.05922    0.77552
 67 Ti   -0.00824    0.46783   -0.91555
 68 Ti    0.01910    0.89194   -1.10617
 69 O    -0.79542   -1.15376    0.74744
 70 O     0.77492   -1.14543    0.77045
 71 O     0.02125   -0.25245    0.13024
 72 O     0.00629    0.17565   -0.16453
 73 N    -0.00739    0.03449    0.25574
 74 O    -0.07436   -0.25177    0.33100
 75 N     0.06581    0.34375    0.07993

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.850779    2.473159   25.560240    ( 0.0000,  0.0000,  0.0000)
  73 N      2.920585    3.322757   26.311117    ( 0.0000,  0.0000,  0.0000)
  74 O      3.257312    4.925585   24.883690    ( 0.0000,  0.0000,  0.0000)
  75 N      3.202627    4.264604   23.895053    ( 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  14:25:52  -2.77   +inf  -620.643197    3      1      
iter:   2  14:29:20  -3.03  -2.76  -620.477855    4      1      
iter:   3  14:32:45  -3.58  -2.62  -620.492659    3      1      
iter:   4  14:36:12  -4.14  -3.26  -620.462148    2      1      
iter:   5  14:39:39  -4.14  -3.62  -620.456556    3      1      
iter:   6  14:43:04  -4.42  -3.72  -620.448872    3      1      
iter:   7  14:46:32  -4.75  -3.70  -620.457199    3      1      
iter:   8  14:49:57  -4.98  -3.92  -620.451564    3      1      
iter:   9  14:53:23  -5.21  -3.95  -620.454669    3      1      
iter:  10  14:56:51  -5.49  -4.38  -620.454798    2      1      
iter:  11  15:00:15  -5.74  -4.41  -620.454881    2      1      
iter:  12  15:03:43  -5.79  -4.55  -620.454070    2      1      
iter:  13  15:07:08  -6.27  -4.66  -620.454541    2      1      
iter:  14  15:10:34  -6.63  -4.88  -620.454579    1      1      
iter:  15  15:13:55  -6.64  -4.93  -620.454518    2      1      
iter:  16  15:17:14  -6.76  -5.06  -620.454572    2      1      
iter:  17  15:20:33  -7.09  -5.08  -620.454474    2      1      
iter:  18  15:23:49  -7.23  -5.08  -620.454709    2      1      
iter:  19  15:27:03  -7.22  -5.19  -620.454510    2      1      
iter:  20  15:30:16  -7.76  -5.53  -620.454564    2      1      

Converged after 20 iterations.

Dipole moment: (-36.898981, -37.048608, 0.996936) |e|*Ang

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

Kinetic:       +667.026210
Potential:     -826.600996
External:        +0.000000
XC:            -492.861339
Entropy (-ST):   -0.391370
Local:          +32.177246
--------------------------
Free energy:   -620.650249
Extrapolated:  -620.454564

Fermi level: -5.81793

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.00945    0.19369
  0   298     -5.86768    0.13819
  0   299     -5.73952    0.06965
  0   300     -5.20312    0.00047

  1   297     -6.06822    0.41082
  1   298     -5.93325    0.33782
  1   299     -5.73718    0.13708
  1   300     -5.20198    0.00094



Forces in eV/Ang:
  0 O    -0.00005   -0.00029    1.96070
  1 Ti   -0.00004   -0.00039   -3.02794
  2 Ti    0.00011   -0.00107    3.29373
  3 O    -2.35995   -0.00053   -1.02987
  4 O     2.35962   -0.00054   -1.02983
  5 O    -0.00082   -0.00915    0.70091
  6 O    -0.00036   -0.00027   -1.94037
  7 Ti    0.00230    0.01631    2.34760
  8 Ti    0.00022    0.09780   -0.39873
  9 O    -0.67450    0.00233   -0.07268
 10 O     0.66604    0.00593   -0.08332
 11 O    -0.01563    0.01099   -1.20192
 12 O    -0.00784   -0.06627    0.25907
 13 Ti   -0.00200    0.02567   -0.51695
 14 Ti   -0.00581   -0.02457   -0.55265
 15 O     0.00659    0.01274    0.09384
 16 O    -0.00970   -0.00946    0.11039
 17 O    -0.00012    0.03846    0.97570
 18 O     0.00627    0.13702    0.77550
 19 Ti   -0.00985   -0.09407   -0.67304
 20 Ti   -0.02962   -0.96958   -1.78856
 21 O    -0.32422    0.15137    0.33477
 22 O     0.31255    0.15222    0.34646
 23 O    -0.00506    0.30014    0.18800
 24 O     0.00002    0.00059    1.95805
 25 Ti   -0.00000    0.00168   -3.01384
 26 Ti    0.00014   -0.00006    3.29084
 27 O    -2.35944    0.00064   -1.02935
 28 O     2.35910    0.00069   -1.02933
 29 O    -0.00131    0.00127    0.68280
 30 O    -0.00020    0.00579   -1.93703
 31 Ti    0.00252    0.01231    2.37997
 32 Ti   -0.00097   -0.04991   -0.42089
 33 O    -0.71293   -0.00526   -0.05297
 34 O     0.70632   -0.00710   -0.06137
 35 O    -0.01730    0.01337   -1.19535
 36 O    -0.00410    0.02794    0.30749
 37 Ti    0.00345    0.08571   -0.50266
 38 Ti   -0.00161    0.00562   -0.58114
 39 O    -0.04108    0.00954    0.09598
 40 O     0.05052   -0.00350    0.09985
 41 O    -0.00291    0.02501    0.47880
 42 O    -0.00671    0.01841    0.80742
 43 Ti    0.03306   -0.49226   -0.92843
 44 Ti    0.00977   -0.04333   -2.51257
 45 O    -0.64382    0.94443    0.71918
 46 O     0.62646    0.90081    0.64368
 47 O     0.01169   -0.03006    0.65656
 48 O     0.00002    0.00015    1.96105
 49 Ti   -0.00008   -0.00177   -3.01663
 50 Ti    0.00012    0.00180    3.29170
 51 O    -2.35973   -0.00022   -1.02936
 52 O     2.35939   -0.00019   -1.02928
 53 O    -0.00149    0.01229    0.69773
 54 O    -0.00032   -0.00135   -1.93598
 55 Ti    0.00393   -0.02258    2.36729
 56 Ti   -0.00095   -0.04596   -0.49399
 57 O    -0.71699    0.01612   -0.03300
 58 O     0.70869    0.01443   -0.04551
 59 O    -0.01267    0.04153   -1.21422
 60 O     0.00529    0.02712    0.25931
 61 Ti   -0.00620   -0.11243   -0.45917
 62 Ti    0.00135    0.02898   -0.50750
 63 O     0.00580   -0.01368    0.08342
 64 O    -0.01454   -0.00722    0.08586
 65 O     0.01529   -0.02637    0.90491
 66 O    -0.00187   -0.05857    0.77224
 67 Ti   -0.00853    0.46809   -0.91730
 68 Ti    0.01964    0.88386   -1.10299
 69 O    -0.78842   -1.14231    0.74704
 70 O     0.76669   -1.13323    0.76978
 71 O     0.02151   -0.25081    0.13357
 72 O    -0.03200    0.08659   -0.35948
 73 N     0.03582    0.17884    0.46872
 74 O    -0.07985   -0.10283    0.66154
 75 N     0.03683    0.18128   -0.15773

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.853279    2.459683   25.570240    ( 0.0000,  0.0000,  0.0000)
  73 N      2.910002    3.332689   26.291326    ( 0.0000,  0.0000,  0.0000)
  74 O      3.266076    4.927500   24.848503    ( 0.0000,  0.0000,  0.0000)
  75 N      3.196225    4.268330   23.872743    ( 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  15:46:15  -2.00   +inf  -620.895994    4      1      
iter:   2  15:49:43  -2.54  -2.60  -620.396007    5      1      
iter:   3  15:53:09  -3.09  -2.88  -620.502166    3      1      
iter:   4  15:56:36  -3.14  -2.96  -620.391135    3      1      
iter:   5  16:00:02  -3.72  -2.97  -620.401809    3      1      
iter:   6  16:03:29  -3.65  -3.33  -620.423353    3      1      
iter:   7  16:06:55  -3.87  -3.39  -620.405207    3      1      
iter:   8  16:10:21  -4.22  -3.65  -620.407084    3      1      
iter:   9  16:13:50  -4.36  -3.74  -620.409326    3      1      
iter:  10  16:17:16  -4.60  -3.85  -620.407393    3      1      
iter:  11  16:20:44  -5.04  -4.04  -620.407473    2      1      
iter:  12  16:24:10  -5.18  -4.09  -620.405854    2      1      
iter:  13  16:27:39  -5.53  -4.29  -620.406802    2      1      
iter:  14  16:31:05  -5.81  -4.42  -620.406716    2      1      
iter:  15  16:34:31  -5.92  -4.53  -620.407170    2      1      
iter:  16  16:37:56  -5.91  -4.58  -620.406887    2      1      
iter:  17  16:41:16  -6.40  -4.74  -620.406943    2      1      
iter:  18  16:44:36  -6.42  -4.78  -620.406935    2      1      
iter:  19  16:47:56  -6.46  -4.96  -620.406724    2      1      
iter:  20  16:51:15  -6.83  -5.02  -620.406767    2      1      
iter:  21  16:54:30  -6.90  -5.40  -620.406745    2      1      
iter:  22  16:57:44  -7.41  -5.40  -620.406712    2      1      

Converged after 22 iterations.

Dipole moment: (-36.899513, -37.051461, 1.019493) |e|*Ang

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

Kinetic:       +669.400773
Potential:     -828.458346
External:        +0.000000
XC:            -493.328373
Entropy (-ST):   -0.396562
Local:          +32.177514
--------------------------
Free energy:   -620.604993
Extrapolated:  -620.406712

Fermi level: -5.79706

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.98856    0.19368
  0   298     -5.84531    0.13741
  0   299     -5.72038    0.07048
  0   300     -5.20472    0.00059

  1   297     -6.04739    0.41083
  1   298     -5.91092    0.33664
  1   299     -5.71825    0.13893
  1   300     -5.20361    0.00117



Forces in eV/Ang:
  0 O    -0.00005   -0.00031    1.96002
  1 Ti   -0.00004   -0.00040   -3.02677
  2 Ti    0.00011   -0.00107    3.29491
  3 O    -2.35989   -0.00053   -1.03013
  4 O     2.35957   -0.00054   -1.03009
  5 O    -0.00082   -0.00917    0.69939
  6 O    -0.00036   -0.00029   -1.94132
  7 Ti    0.00230    0.01631    2.34780
  8 Ti    0.00020    0.09788   -0.39405
  9 O    -0.67357    0.00234   -0.07334
 10 O     0.66511    0.00594   -0.08398
 11 O    -0.01564    0.01095   -1.20348
 12 O    -0.00777   -0.06599    0.25304
 13 Ti   -0.00201    0.02571   -0.50741
 14 Ti   -0.00568   -0.02374   -0.54377
 15 O     0.00654    0.01285    0.09209
 16 O    -0.00967   -0.00943    0.10864
 17 O     0.00029    0.03731    0.96344
 18 O     0.00584    0.13506    0.76803
 19 Ti   -0.00986   -0.09333   -0.67431
 20 Ti   -0.03452   -0.94725   -1.78130
 21 O    -0.31959    0.15091    0.33649
 22 O     0.30836    0.15207    0.34826
 23 O    -0.00564    0.29578    0.19378
 24 O     0.00002    0.00059    1.95736
 25 Ti   -0.00000    0.00173   -3.01261
 26 Ti    0.00014   -0.00005    3.29203
 27 O    -2.35939    0.00064   -1.02962
 28 O     2.35905    0.00068   -1.02959
 29 O    -0.00131    0.00126    0.68098
 30 O    -0.00020    0.00579   -1.93800
 31 Ti    0.00253    0.01231    2.38024
 32 Ti   -0.00099   -0.04989   -0.41528
 33 O    -0.71197   -0.00535   -0.05368
 34 O     0.70535   -0.00719   -0.06209
 35 O    -0.01731    0.01338   -1.19702
 36 O    -0.00409    0.02789    0.29939
 37 Ti    0.00318    0.08818   -0.49031
 38 Ti   -0.00157    0.00521   -0.57171
 39 O    -0.04208    0.00951    0.09428
 40 O     0.05147   -0.00353    0.09834
 41 O    -0.00262    0.02509    0.46291
 42 O    -0.00711    0.01829    0.79980
 43 Ti    0.03830   -0.49136   -0.93373
 44 Ti    0.00303   -0.06345   -2.84968
 45 O    -0.62421    0.91928    0.71457
 46 O     0.60681    0.87111    0.62572
 47 O     0.00988   -0.02971    0.66433
 48 O     0.00002    0.00017    1.96036
 49 Ti   -0.00008   -0.00181   -3.01538
 50 Ti    0.00012    0.00180    3.29289
 51 O    -2.35968   -0.00021   -1.02962
 52 O     2.35934   -0.00018   -1.02954
 53 O    -0.00149    0.01232    0.69620
 54 O    -0.00032   -0.00133   -1.93693
 55 Ti    0.00393   -0.02259    2.36755
 56 Ti   -0.00098   -0.04606   -0.48924
 57 O    -0.71604    0.01620   -0.03373
 58 O     0.70773    0.01451   -0.04624
 59 O    -0.01266    0.04150   -1.21574
 60 O     0.00533    0.02720    0.25319
 61 Ti   -0.00605   -0.11484   -0.44701
 62 Ti    0.00127    0.02819   -0.49846
 63 O     0.00507   -0.01357    0.08181
 64 O    -0.01387   -0.00706    0.08432
 65 O     0.01522   -0.02572    0.89335
 66 O    -0.00169   -0.05714    0.76483
 67 Ti   -0.00895    0.46818   -0.92305
 68 Ti    0.02066    0.86563   -1.09763
 69 O    -0.77277   -1.11632    0.74646
 70 O     0.74773   -1.10496    0.76768
 71 O     0.02215   -0.24711    0.13927
 72 O    -0.01087   -0.00686   -0.56929
 73 N     0.05396    0.38585    0.78763
 74 O    -0.06873    0.29416    1.52651
 75 N     0.07188   -0.28808   -0.72734

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.850791    2.469772   25.561725    ( 0.0000,  0.0000,  0.0000)
  73 N      2.918784    3.326023   26.307378    ( 0.0000,  0.0000,  0.0000)
  74 O      3.258887    4.925826   24.875860    ( 0.0000,  0.0000,  0.0000)
  75 N      3.201230    4.265394   23.888675    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:17:00  -2.16   +inf  -620.787409    5      1      
iter:   2  17:20:28  -2.20  -2.34  -621.171849    4      1      
iter:   3  17:23:54  -3.09  -2.54  -620.720797    3      1      
iter:   4  17:27:21  -3.11  -2.69  -620.499145    4      1      
iter:   5  17:30:48  -3.85  -3.06  -620.537263    3      1      
iter:   6  17:34:13  -3.51  -2.95  -620.566840    3      1      
iter:   7  17:37:39  -3.38  -2.84  -620.468375    3      1      
iter:   8  17:41:06  -3.57  -3.13  -620.430328    3      1      
iter:   9  17:44:32  -3.82  -3.04  -620.430363    3      1      
iter:  10  17:47:58  -4.05  -2.98  -620.446771    3      1      
iter:  11  17:51:23  -4.44  -3.68  -620.446871    2      1      
iter:  12  17:54:50  -4.31  -3.76  -620.448674    2      1      
iter:  13  17:58:17  -4.41  -3.78  -620.448736    3      1      
iter:  14  18:01:45  -4.73  -3.92  -620.447616    2      1      
iter:  15  18:05:08  -5.27  -4.04  -620.446747    2      1      
iter:  16  18:08:29  -5.41  -4.28  -620.446855    2      1      
iter:  17  18:11:49  -5.83  -4.41  -620.446428    2      1      
iter:  18  18:15:05  -6.06  -4.46  -620.447153    2      1      
iter:  19  18:18:18  -6.33  -4.50  -620.446787    2      1      
iter:  20  18:21:31  -6.34  -4.64  -620.446795    2      1      
iter:  21  18:24:44  -6.56  -4.70  -620.446783    2      1      
iter:  22  18:27:57  -7.10  -4.78  -620.446900    2      1      
iter:  23  18:31:10  -6.84  -4.84  -620.446820    2      1      
iter:  24  18:34:22  -7.39  -5.13  -620.446804    2      1      
iter:  25  18:37:35  -7.68  -5.16  -620.446805    2      1      

Converged after 25 iterations.

Dipole moment: (-36.898543, -37.046992, 0.993545) |e|*Ang

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

Kinetic:       +667.234008
Potential:     -826.766436
External:        +0.000000
XC:            -492.892858
Entropy (-ST):   -0.393008
Local:          +32.174984
--------------------------
Free energy:   -620.643309
Extrapolated:  -620.446805

Fermi level: -5.82107

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.01249    0.19366
  0   298     -5.87000    0.13776
  0   299     -5.74332    0.06997
  0   300     -5.21171    0.00050

  1   297     -6.07130    0.41080
  1   298     -5.93561    0.33719
  1   299     -5.74109    0.13780
  1   300     -5.21058    0.00099



Forces in eV/Ang:
  0 O    -0.00005   -0.00029    1.96075
  1 Ti   -0.00004   -0.00040   -3.02757
  2 Ti    0.00011   -0.00106    3.29394
  3 O    -2.35987   -0.00053   -1.02990
  4 O     2.35954   -0.00054   -1.02986
  5 O    -0.00082   -0.00914    0.70030
  6 O    -0.00036   -0.00027   -1.94088
  7 Ti    0.00230    0.01628    2.34731
  8 Ti    0.00022    0.09780   -0.39675
  9 O    -0.67425    0.00233   -0.07306
 10 O     0.66579    0.00593   -0.08370
 11 O    -0.01563    0.01098   -1.20252
 12 O    -0.00782   -0.06602    0.25663
 13 Ti   -0.00201    0.02563   -0.51224
 14 Ti   -0.00580   -0.02444   -0.54727
 15 O     0.00695    0.01279    0.09270
 16 O    -0.01007   -0.00942    0.10926
 17 O    -0.00002    0.03803    0.97004
 18 O     0.00618    0.13629    0.77141
 19 Ti   -0.00981   -0.09347   -0.66953
 20 Ti   -0.03090   -0.96334   -1.78250
 21 O    -0.32332    0.15132    0.33461
 22 O     0.31175    0.15227    0.34632
 23 O    -0.00516    0.29906    0.18709
 24 O     0.00002    0.00059    1.95811
 25 Ti   -0.00000    0.00171   -3.01345
 26 Ti    0.00014   -0.00005    3.29107
 27 O    -2.35935    0.00064   -1.02938
 28 O     2.35902    0.00069   -1.02936
 29 O    -0.00131    0.00126    0.68209
 30 O    -0.00020    0.00579   -1.93755
 31 Ti    0.00252    0.01235    2.37968
 32 Ti   -0.00097   -0.04988   -0.41868
 33 O    -0.71266   -0.00527   -0.05340
 34 O     0.70605   -0.00711   -0.06180
 35 O    -0.01730    0.01338   -1.19600
 36 O    -0.00409    0.02790    0.30442
 37 Ti    0.00337    0.08564   -0.49778
 38 Ti   -0.00162    0.00540   -0.57573
 39 O    -0.04104    0.00948    0.09477
 40 O     0.05048   -0.00356    0.09867
 41 O    -0.00288    0.02508    0.47467
 42 O    -0.00680    0.01822    0.80315
 43 Ti    0.03441   -0.49173   -0.92497
 44 Ti    0.00803   -0.05038   -2.59437
 45 O    -0.63938    0.93777    0.71713
 46 O     0.62193    0.89285    0.63879
 47 O     0.01142   -0.03048    0.65518
 48 O     0.00002    0.00015    1.96109
 49 Ti   -0.00008   -0.00179   -3.01623
 50 Ti    0.00012    0.00180    3.29191
 51 O    -2.35965   -0.00022   -1.02939
 52 O     2.35930   -0.00019   -1.02931
 53 O    -0.00149    0.01229    0.69712
 54 O    -0.00032   -0.00135   -1.93649
 55 Ti    0.00393   -0.02260    2.36701
 56 Ti   -0.00096   -0.04599   -0.49197
 57 O    -0.71673    0.01613   -0.03343
 58 O     0.70842    0.01444   -0.04594
 59 O    -0.01267    0.04152   -1.21481
 60 O     0.00530    0.02701    0.25684
 61 Ti   -0.00617   -0.11235   -0.45426
 62 Ti    0.00130    0.02883   -0.50212
 63 O     0.00593   -0.01356    0.08217
 64 O    -0.01469   -0.00709    0.08464
 65 O     0.01530   -0.02605    0.89950
 66 O    -0.00183   -0.05809    0.76823
 67 Ti   -0.00863    0.46767   -0.91539
 68 Ti    0.01989    0.87921   -1.09923
 69 O    -0.78372   -1.13471    0.74407
 70 O     0.76137   -1.12535    0.76665
 71 O     0.02170   -0.24936    0.13247
 72 O    -0.02698    0.22560   -0.28263
 73 N     0.02703    0.06763    0.38815
 74 O    -0.09119   -0.07364    0.78758
 75 N     0.03562    0.12067   -0.17233

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.850334    2.468778   25.562796    ( 0.0000,  0.0000,  0.0000)
  73 N      2.918479    3.327006   26.304843    ( 0.0000,  0.0000,  0.0000)
  74 O      3.259113    4.925649   24.871610    ( 0.0000,  0.0000,  0.0000)
  75 N      3.200655    4.265098   23.886889    ( 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  18:45:38  -3.82   +inf  -620.495334    3      1      
iter:   2  18:49:06  -3.80  -3.11  -620.420175    3      1      
iter:   3  18:52:32  -4.25  -2.88  -620.449947    3      1      
iter:   4  18:55:58  -5.10  -3.80  -620.444435    2      1      
iter:   5  18:59:25  -5.02  -4.09  -620.440419    3      1      
iter:   6  19:02:50  -5.44  -4.24  -620.441529    2      1      
iter:   7  19:06:16  -5.77  -4.46  -620.442007    2      1      
iter:   8  19:09:42  -6.03  -4.54  -620.441856    2      1      
iter:   9  19:13:01  -6.02  -4.76  -620.442126    2      1      
iter:  10  19:16:20  -6.27  -4.80  -620.441827    2      1      
iter:  11  19:19:39  -6.71  -4.90  -620.441955    2      1      
iter:  12  19:22:57  -7.06  -4.97  -620.441867    2      1      
iter:  13  19:26:16  -7.16  -5.11  -620.442105    2      1      
iter:  14  19:29:34  -7.28  -5.25  -620.441929    2      1      
iter:  15  19:32:47  -7.68  -5.31  -620.441924    2      1      

Converged after 15 iterations.

Dipole moment: (-36.898805, -37.047331, 0.999078) |e|*Ang

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

Kinetic:       +667.625421
Potential:     -827.073295
External:        +0.000000
XC:            -492.977738
Entropy (-ST):   -0.393254
Local:          +32.180315
--------------------------
Free energy:   -620.638551
Extrapolated:  -620.441924

Fermi level: -5.81608

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.00746    0.19366
  0   298     -5.86509    0.13781
  0   299     -5.73837    0.06999
  0   300     -5.20824    0.00051

  1   297     -6.06626    0.41079
  1   298     -5.93068    0.33724
  1   299     -5.73613    0.13784
  1   300     -5.20711    0.00100



Forces in eV/Ang:
  0 O    -0.00004   -0.00030    1.96019
  1 Ti   -0.00004   -0.00040   -3.02761
  2 Ti    0.00011   -0.00107    3.29380
  3 O    -2.35995   -0.00053   -1.03006
  4 O     2.35962   -0.00054   -1.03002
  5 O    -0.00082   -0.00915    0.70016
  6 O    -0.00036   -0.00028   -1.94053
  7 Ti    0.00230    0.01630    2.34740
  8 Ti    0.00021    0.09780   -0.39713
  9 O    -0.67411    0.00234   -0.07300
 10 O     0.66565    0.00594   -0.08364
 11 O    -0.01563    0.01097   -1.20273
 12 O    -0.00781   -0.06608    0.25635
 13 Ti   -0.00200    0.02566   -0.51253
 14 Ti   -0.00579   -0.02421   -0.54828
 15 O     0.00685    0.01278    0.09299
 16 O    -0.00997   -0.00943    0.10955
 17 O    -0.00000    0.03804    0.96990
 18 O     0.00616    0.13618    0.77170
 19 Ti   -0.00982   -0.09348   -0.67199
 20 Ti   -0.03114   -0.96200   -1.78330
 21 O    -0.32294    0.15115    0.33536
 22 O     0.31141    0.15207    0.34707
 23 O    -0.00520    0.29880    0.18841
 24 O     0.00002    0.00059    1.95753
 25 Ti   -0.00000    0.00170   -3.01349
 26 Ti    0.00014   -0.00005    3.29092
 27 O    -2.35944    0.00064   -1.02954
 28 O     2.35910    0.00069   -1.02952
 29 O    -0.00131    0.00126    0.68192
 30 O    -0.00020    0.00579   -1.93720
 31 Ti    0.00253    0.01229    2.37979
 32 Ti   -0.00098   -0.04990   -0.41895
 33 O    -0.71252   -0.00530   -0.05331
 34 O     0.70591   -0.00713   -0.06172
 35 O    -0.01730    0.01337   -1.19622
 36 O    -0.00408    0.02792    0.30395
 37 Ti    0.00338    0.08644   -0.49747
 38 Ti   -0.00161    0.00540   -0.57659
 39 O    -0.04126    0.00949    0.09512
 40 O     0.05068   -0.00355    0.09904
 41 O    -0.00282    0.02502    0.47309
 42 O    -0.00682    0.01828    0.80348
 43 Ti    0.03468   -0.49210   -0.92816
 44 Ti    0.00779   -0.05378   -2.63025
 45 O    -0.63729    0.93556    0.71733
 46 O     0.61981    0.89034    0.63772
 47 O     0.01120   -0.03008    0.65765
 48 O     0.00002    0.00016    1.96053
 49 Ti   -0.00008   -0.00179   -3.01627
 50 Ti    0.00012    0.00180    3.29177
 51 O    -2.35974   -0.00022   -1.02955
 52 O     2.35939   -0.00019   -1.02947
 53 O    -0.00149    0.01229    0.69697
 54 O    -0.00032   -0.00134   -1.93613
 55 Ti    0.00393   -0.02257    2.36710
 56 Ti   -0.00096   -0.04597   -0.49236
 57 O    -0.71659    0.01615   -0.03336
 58 O     0.70828    0.01446   -0.04587
 59 O    -0.01267    0.04153   -1.21500
 60 O     0.00531    0.02709    0.25656
 61 Ti   -0.00616   -0.11315   -0.45399
 62 Ti    0.00132    0.02865   -0.50316
 63 O     0.00575   -0.01358    0.08256
 64 O    -0.01451   -0.00711    0.08503
 65 O     0.01528   -0.02608    0.89952
 66 O    -0.00181   -0.05802    0.76847
 67 Ti   -0.00859    0.46798   -0.91830
 68 Ti    0.01990    0.87820   -1.10017
 69 O    -0.78247   -1.13242    0.74626
 70 O     0.75992   -1.12283    0.76860
 71 O     0.02174   -0.24952    0.13411
 72 O    -0.02699    0.17016   -0.35575
 73 N     0.03120    0.13828    0.47470
 74 O    -0.09157   -0.00762    0.91360
 75 N     0.03615    0.02931   -0.29416

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.846469    2.459529   25.571966    ( 0.0000,  0.0000,  0.0000)
  73 N      2.915775    3.336023   26.282962    ( 0.0000,  0.0000,  0.0000)
  74 O      3.261171    4.924971   24.835108    ( 0.0000,  0.0000,  0.0000)
  75 N      3.195663    4.261146   23.869867    ( 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  19:40:49  -2.01   +inf  -621.020171    3      1      
iter:   2  19:44:16  -2.58  -2.57  -620.408913    33     1      
iter:   3  19:47:42  -3.01  -3.09  -620.389389    4      1      
iter:   4  19:51:08  -3.39  -3.33  -620.389053    2      1      
iter:   5  19:54:36  -3.44  -3.41  -620.367699    3      1      
iter:   6  19:58:00  -3.85  -3.29  -620.395027    3      1      
iter:   7  20:01:28  -4.13  -3.45  -620.379874    3      1      
iter:   8  20:04:55  -4.21  -3.71  -620.381773    3      1      
iter:   9  20:08:21  -4.48  -3.89  -620.382527    2      1      
iter:  10  20:11:47  -4.68  -3.93  -620.381068    2      1      
iter:  11  20:15:13  -5.03  -4.06  -620.381949    2      1      
iter:  12  20:18:39  -5.16  -4.20  -620.381388    2      1      
iter:  13  20:22:06  -5.54  -4.41  -620.382142    2      1      
iter:  14  20:25:32  -5.88  -4.51  -620.382306    2      1      
iter:  15  20:28:57  -6.10  -4.54  -620.382239    2      1      
iter:  16  20:32:17  -5.97  -4.69  -620.381762    2      1      
iter:  17  20:35:36  -6.33  -4.81  -620.381739    2      1      
iter:  18  20:38:56  -6.52  -4.94  -620.381833    2      1      
iter:  19  20:42:17  -7.04  -5.31  -620.381826    2      1      
iter:  20  20:45:36  -7.29  -5.34  -620.381780    2      1      
iter:  21  20:48:52  -7.58  -5.39  -620.381907    2      1      

Converged after 21 iterations.

Dipole moment: (-36.900123, -37.051500, 1.035886) |e|*Ang

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

Kinetic:       +670.721603
Potential:     -829.474243
External:        +0.000000
XC:            -493.611742
Entropy (-ST):   -0.395157
Local:          +32.180053
--------------------------
Free energy:   -620.579486
Extrapolated:  -620.381907

Fermi level: -5.78152

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.97343    0.19379
  0   298     -5.83079    0.13794
  0   299     -5.70409    0.07012
  0   300     -5.18750    0.00058

  1   297     -6.03222    0.41095
  1   298     -5.89637    0.33744
  1   299     -5.70180    0.13806
  1   300     -5.18636    0.00115



Forces in eV/Ang:
  0 O    -0.00005   -0.00030    1.96028
  1 Ti   -0.00004   -0.00040   -3.02683
  2 Ti    0.00011   -0.00106    3.29562
  3 O    -2.36013   -0.00053   -1.02989
  4 O     2.35981   -0.00054   -1.02985
  5 O    -0.00082   -0.00917    0.70006
  6 O    -0.00036   -0.00028   -1.94109
  7 Ti    0.00230    0.01635    2.34812
  8 Ti    0.00020    0.09792   -0.39573
  9 O    -0.67391    0.00235   -0.07315
 10 O     0.66545    0.00595   -0.08380
 11 O    -0.01564    0.01094   -1.20261
 12 O    -0.00780   -0.06674    0.25542
 13 Ti   -0.00199    0.02580   -0.51251
 14 Ti   -0.00569   -0.02376   -0.55039
 15 O     0.00599    0.01285    0.09308
 16 O    -0.00911   -0.00940    0.10963
 17 O     0.00017    0.03680    0.96936
 18 O     0.00587    0.13551    0.77510
 19 Ti   -0.00978   -0.09340   -0.68259
 20 Ti   -0.03358   -0.94770   -1.78948
 21 O    -0.31896    0.15059    0.33798
 22 O     0.30774    0.15160    0.34970
 23 O    -0.00546    0.29671    0.19793
 24 O     0.00002    0.00059    1.95761
 25 Ti   -0.00000    0.00175   -3.01265
 26 Ti    0.00014   -0.00006    3.29273
 27 O    -2.35963    0.00064   -1.02937
 28 O     2.35929    0.00068   -1.02935
 29 O    -0.00131    0.00126    0.68160
 30 O    -0.00020    0.00579   -1.93774
 31 Ti    0.00253    0.01232    2.38053
 32 Ti   -0.00099   -0.04991   -0.41677
 33 O    -0.71232   -0.00538   -0.05349
 34 O     0.70571   -0.00722   -0.06190
 35 O    -0.01731    0.01338   -1.19609
 36 O    -0.00410    0.02799    0.30121
 37 Ti    0.00325    0.09127   -0.49353
 38 Ti   -0.00155    0.00549   -0.57860
 39 O    -0.04284    0.00921    0.09505
 40 O     0.05224   -0.00383    0.09907
 41 O    -0.00266    0.02494    0.46078
 42 O    -0.00718    0.01876    0.80723
 43 Ti    0.03735   -0.49513   -0.94432
 44 Ti    0.00457   -0.07246   -2.94236
 45 O    -0.62211    0.91885    0.71449
 46 O     0.60450    0.87184    0.62596
 47 O     0.00975   -0.02896    0.67326
 48 O     0.00002    0.00016    1.96062
 49 Ti   -0.00007   -0.00183   -3.01543
 50 Ti    0.00012    0.00180    3.29359
 51 O    -2.35993   -0.00021   -1.02938
 52 O     2.35958   -0.00019   -1.02930
 53 O    -0.00149    0.01232    0.69685
 54 O    -0.00032   -0.00133   -1.93670
 55 Ti    0.00393   -0.02264    2.36783
 56 Ti   -0.00097   -0.04607   -0.49087
 57 O    -0.71637    0.01622   -0.03353
 58 O     0.70807    0.01454   -0.04605
 59 O    -0.01267    0.04157   -1.21484
 60 O     0.00531    0.02782    0.25550
 61 Ti   -0.00611   -0.11775   -0.45025
 62 Ti    0.00132    0.02822   -0.50483
 63 O     0.00425   -0.01341    0.08263
 64 O    -0.01305   -0.00691    0.08513
 65 O     0.01525   -0.02515    0.89948
 66 O    -0.00185   -0.05734    0.77191
 67 Ti   -0.00794    0.47136   -0.93296
 68 Ti    0.01962    0.86725   -1.10628
 69 O    -0.77240   -1.11642    0.75501
 70 O     0.74755   -1.10445    0.77474
 71 O     0.02195   -0.24883    0.14390
 72 O    -0.03142   -0.23370   -0.80346
 73 N     0.05932    0.60580    1.04173
 74 O    -0.02842    0.58069    1.95858
 75 N     0.04880   -0.54975   -1.15733

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.848994    2.467504   25.565455    ( 0.0000,  0.0000,  0.0000)
  73 N      2.917912    3.328699   26.296904    ( 0.0000,  0.0000,  0.0000)
  74 O      3.259251    4.925797   24.862968    ( 0.0000,  0.0000,  0.0000)
  75 N      3.199426    4.262997   23.885060    ( 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  21:06:12  -2.25   +inf  -620.702071    5      1      
iter:   2  21:09:38  -2.29  -2.40  -621.060889    4      1      
iter:   3  21:13:04  -3.22  -2.57  -620.645280    4      1      
iter:   4  21:16:30  -3.45  -2.75  -620.530067    3      1      
iter:   5  21:19:56  -4.04  -2.93  -620.566663    2      1      
iter:   6  21:23:22  -3.36  -2.84  -620.468418    4      1      
iter:   7  21:26:48  -3.99  -3.10  -620.466833    3      1      
iter:   8  21:30:15  -3.77  -3.14  -620.424851    3      1      
iter:   9  21:33:40  -4.25  -3.73  -620.441179    3      1      
iter:  10  21:37:08  -4.32  -3.53  -620.435234    3      1      
iter:  11  21:40:34  -4.47  -3.68  -620.428673    3      1      
iter:  12  21:43:59  -4.73  -3.80  -620.427587    3      1      
iter:  13  21:47:28  -5.16  -4.12  -620.427510    2      1      
iter:  14  21:50:55  -5.35  -4.19  -620.427626    2      1      
iter:  15  21:54:21  -5.54  -4.42  -620.428273    2      1      
iter:  16  21:57:45  -5.88  -4.44  -620.427690    2      1      
iter:  17  22:01:07  -6.30  -4.48  -620.427691    2      1      
iter:  18  22:04:26  -6.33  -4.59  -620.427273    2      1      
iter:  19  22:07:45  -6.39  -4.65  -620.427637    2      1      
iter:  20  22:11:04  -6.90  -4.75  -620.427554    2      1      
iter:  21  22:14:23  -6.88  -4.74  -620.427755    2      1      
iter:  22  22:17:41  -6.94  -4.83  -620.428005    2      1      
iter:  23  22:21:00  -6.93  -4.82  -620.427703    2      1      
iter:  24  22:24:16  -7.31  -4.93  -620.427881    2      1      
iter:  25  22:27:29  -7.19  -5.02  -620.427974    2      1      
iter:  26  22:30:41  -7.22  -5.13  -620.427847    2      1      
iter:  27  22:33:54  -7.78  -5.41  -620.427810    2      1      

Converged after 27 iterations.

Dipole moment: (-36.900033, -37.051883, 1.019849) |e|*Ang

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

Kinetic:       +668.807414
Potential:     -827.986727
External:        +0.000000
XC:            -493.230911
Entropy (-ST):   -0.392738
Local:          +32.178782
--------------------------
Free energy:   -620.624179
Extrapolated:  -620.427810

Fermi level: -5.79670

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.98832    0.19371
  0   298     -5.84641    0.13817
  0   299     -5.71863    0.06982
  0   300     -5.18902    0.00051

  1   297     -6.04709    0.41085
  1   298     -5.91195    0.33777
  1   299     -5.71629    0.13740
  1   300     -5.18788    0.00101



Forces in eV/Ang:
  0 O    -0.00004   -0.00030    1.96004
  1 Ti   -0.00004   -0.00039   -3.02649
  2 Ti    0.00011   -0.00107    3.29460
  3 O    -2.36023   -0.00053   -1.03026
  4 O     2.35990   -0.00054   -1.03022
  5 O    -0.00082   -0.00915    0.70053
  6 O    -0.00036   -0.00027   -1.94070
  7 Ti    0.00230    0.01631    2.34786
  8 Ti    0.00021    0.09784   -0.39757
  9 O    -0.67440    0.00233   -0.07301
 10 O     0.66594    0.00593   -0.08365
 11 O    -0.01563    0.01099   -1.20172
 12 O    -0.00782   -0.06651    0.25876
 13 Ti   -0.00199    0.02578   -0.51532
 14 Ti   -0.00576   -0.02417   -0.55207
 15 O     0.00636    0.01278    0.09369
 16 O    -0.00947   -0.00944    0.11022
 17 O    -0.00001    0.03741    0.97426
 18 O     0.00608    0.13641    0.77805
 19 Ti   -0.00983   -0.09404   -0.67853
 20 Ti   -0.03131   -0.95999   -1.78911
 21 O    -0.32217    0.15125    0.33737
 22 O     0.31067    0.15218    0.34909
 23 O    -0.00511    0.29908    0.19369
 24 O     0.00002    0.00060    1.95738
 25 Ti   -0.00000    0.00171   -3.01237
 26 Ti    0.00014   -0.00006    3.29171
 27 O    -2.35972    0.00064   -1.02974
 28 O     2.35938    0.00069   -1.02972
 29 O    -0.00131    0.00127    0.68227
 30 O    -0.00020    0.00580   -1.93737
 31 Ti    0.00252    0.01231    2.38023
 32 Ti   -0.00098   -0.04992   -0.41926
 33 O    -0.71281   -0.00531   -0.05334
 34 O     0.70620   -0.00715   -0.06175
 35 O    -0.01730    0.01338   -1.19521
 36 O    -0.00410    0.02797    0.30605
 37 Ti    0.00337    0.08871   -0.49854
 38 Ti   -0.00160    0.00555   -0.58060
 39 O    -0.04190    0.00927    0.09560
 40 O     0.05134   -0.00377    0.09951
 41 O    -0.00280    0.02500    0.47227
 42 O    -0.00692    0.01851    0.80991
 43 Ti    0.03493   -0.49357   -0.93630
 44 Ti    0.00694   -0.05999   -2.68212
 45 O    -0.63523    0.93390    0.71952
 46 O     0.61763    0.88863    0.63847
 47 O     0.01108   -0.03053    0.66403
 48 O     0.00002    0.00016    1.96038
 49 Ti   -0.00008   -0.00179   -3.01514
 50 Ti    0.00013    0.00180    3.29257
 51 O    -2.36001   -0.00022   -1.02975
 52 O     2.35967   -0.00019   -1.02967
 53 O    -0.00149    0.01229    0.69734
 54 O    -0.00032   -0.00135   -1.93631
 55 Ti    0.00393   -0.02259    2.36755
 56 Ti   -0.00096   -0.04600   -0.49277
 57 O    -0.71687    0.01617   -0.03338
 58 O     0.70857    0.01448   -0.04589
 59 O    -0.01267    0.04156   -1.21399
 60 O     0.00529    0.02743    0.25888
 61 Ti   -0.00616   -0.11531   -0.45523
 62 Ti    0.00134    0.02868   -0.50685
 63 O     0.00507   -0.01346    0.08306
 64 O    -0.01384   -0.00699    0.08553
 65 O     0.01527   -0.02555    0.90411
 66 O    -0.00188   -0.05796    0.77487
 67 Ti   -0.00818    0.46971   -0.92642
 68 Ti    0.01959    0.87720   -1.10634
 69 O    -0.78109   -1.13117    0.74961
 70 O     0.75797   -1.12089    0.77133
 71 O     0.02177   -0.24958    0.13822
 72 O    -0.04069   -0.14718   -0.69113
 73 N     0.03974    0.51650    0.85767
 74 O    -0.07887    0.15951    1.22761
 75 N     0.03370   -0.14293   -0.60063

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.854577    2.476001   25.555398    ( 0.0000,  0.0000,  0.0000)
  73 N      2.916549    3.322416   26.316131    ( 0.0000,  0.0000,  0.0000)
  74 O      3.259217    4.927558   24.899674    ( 0.0000,  0.0000,  0.0000)
  75 N      3.203118    4.267518   23.900368    ( 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  22:41:58  -1.95   +inf  -621.458286    4      1      
iter:   2  22:45:25  -1.76  -2.07  -622.479477    4      1      
iter:   3  22:48:51  -2.39  -2.12  -620.749698    33     1      
iter:   4  22:52:18  -2.96  -2.59  -620.619927    3      1      
iter:   5  22:55:44  -2.77  -2.73  -620.459480    4      1      
iter:   6  22:59:09  -3.51  -3.18  -620.492983    3      1      
iter:   7  23:02:36  -3.26  -3.15  -620.456327    3      1      
iter:   8  23:06:03  -3.81  -3.33  -620.512952    3      1      
iter:   9  23:09:28  -3.69  -3.11  -620.482938    3      1      
iter:  10  23:12:56  -3.54  -3.37  -620.466839    3      1      
iter:  11  23:16:23  -4.28  -3.59  -620.475937    3      1      
iter:  12  23:19:49  -4.43  -3.49  -620.466825    2      1      
iter:  13  23:23:16  -4.57  -3.80  -620.464160    2      1      
iter:  14  23:26:37  -4.97  -3.96  -620.464269    2      1      
iter:  15  23:29:55  -5.12  -4.24  -620.464668    2      1      
iter:  16  23:33:14  -5.39  -4.29  -620.464229    1      1      
iter:  17  23:36:33  -5.87  -4.31  -620.464706    2      1      
iter:  18  23:39:53  -5.79  -4.38  -620.464309    2      1      
iter:  19  23:43:12  -6.22  -4.48  -620.464406    2      1      
iter:  20  23:46:31  -6.36  -4.67  -620.464232    2      1      
iter:  21  23:49:50  -6.74  -4.80  -620.464127    2      1      
iter:  22  23:53:10  -6.70  -4.91  -620.464079    2      1      
iter:  23  23:56:29  -7.01  -5.06  -620.464268    2      1      
iter:  24  23:59:46  -7.31  -5.23  -620.464218    2      1      
iter:  25  00:03:00  -7.64  -5.25  -620.464272    2      1      

Converged after 25 iterations.

Dipole moment: (-36.898274, -37.046522, 0.973287) |e|*Ang

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

Kinetic:       +665.475898
Potential:     -825.393727
External:        +0.000000
XC:            -492.526153
Entropy (-ST):   -0.391372
Local:          +32.175396
--------------------------
Free energy:   -620.659958
Extrapolated:  -620.464272

Fermi level: -5.83988

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.03117    0.19363
  0   298     -5.88882    0.13777
  0   299     -5.76183    0.06982
  0   300     -5.21808    0.00044

  1   297     -6.08996    0.41075
  1   298     -5.95446    0.33722
  1   299     -5.75960    0.13753
  1   300     -5.21696    0.00087



Forces in eV/Ang:
  0 O    -0.00004   -0.00030    1.96151
  1 Ti   -0.00004   -0.00038   -3.02593
  2 Ti    0.00012   -0.00107    3.29334
  3 O    -2.35992   -0.00053   -1.02955
  4 O     2.35959   -0.00054   -1.02951
  5 O    -0.00082   -0.00913    0.70147
  6 O    -0.00036   -0.00026   -1.93949
  7 Ti    0.00230    0.01628    2.34808
  8 Ti    0.00022    0.09774   -0.39646
  9 O    -0.67424    0.00233   -0.07245
 10 O     0.66577    0.00593   -0.08309
 11 O    -0.01563    0.01100   -1.20206
 12 O    -0.00783   -0.06563    0.25784
 13 Ti   -0.00202    0.02553   -0.51250
 14 Ti   -0.00584   -0.02475   -0.54650
 15 O     0.00724    0.01274    0.09270
 16 O    -0.01036   -0.00947    0.10926
 17 O    -0.00007    0.03881    0.97146
 18 O     0.00627    0.13678    0.76997
 19 Ti   -0.00987   -0.09409   -0.66405
 20 Ti   -0.02976   -0.97241   -1.78047
 21 O    -0.32568    0.15165    0.33272
 22 O     0.31397    0.15259    0.34444
 23 O    -0.00503    0.30042    0.18234
 24 O     0.00003    0.00060    1.95888
 25 Ti   -0.00000    0.00166   -3.01184
 26 Ti    0.00015   -0.00006    3.29046
 27 O    -2.35939    0.00064   -1.02903
 28 O     2.35905    0.00069   -1.02901
 29 O    -0.00131    0.00127    0.68343
 30 O    -0.00019    0.00579   -1.93617
 31 Ti    0.00252    0.01232    2.38040
 32 Ti   -0.00097   -0.04990   -0.41889
 33 O    -0.71264   -0.00523   -0.05279
 34 O     0.70603   -0.00706   -0.06118
 35 O    -0.01730    0.01337   -1.19556
 36 O    -0.00408    0.02785    0.30683
 37 Ti    0.00342    0.08269   -0.50036
 38 Ti   -0.00165    0.00541   -0.57499
 39 O    -0.04025    0.00966    0.09486
 40 O     0.04970   -0.00337    0.09873
 41 O    -0.00293    0.02509    0.48215
 42 O    -0.00666    0.01794    0.80144
 43 Ti    0.03321   -0.48940   -0.91619
 44 Ti    0.00979   -0.03361   -2.39180
 45 O    -0.64894    0.94868    0.71939
 46 O     0.63168    0.90471    0.64481
 47 O     0.01214   -0.03103    0.64633
 48 O     0.00003    0.00016    1.96185
 49 Ti   -0.00008   -0.00176   -3.01462
 50 Ti    0.00013    0.00180    3.29131
 51 O    -2.35969   -0.00022   -1.02904
 52 O     2.35934   -0.00019   -1.02896
 53 O    -0.00149    0.01227    0.69830
 54 O    -0.00032   -0.00136   -1.93510
 55 Ti    0.00393   -0.02258    2.36774
 56 Ti   -0.00095   -0.04591   -0.49176
 57 O    -0.71672    0.01609   -0.03282
 58 O     0.70841    0.01440   -0.04532
 59 O    -0.01267    0.04151   -1.21439
 60 O     0.00529    0.02656    0.25815
 61 Ti   -0.00618   -0.10953   -0.45670
 62 Ti    0.00130    0.02910   -0.50156
 63 O     0.00663   -0.01368    0.08221
 64 O    -0.01537   -0.00722    0.08467
 65 O     0.01529   -0.02665    0.90036
 66 O    -0.00181   -0.05852    0.76676
 67 Ti   -0.00901    0.46563   -0.90614
 68 Ti    0.02012    0.88543   -1.09542
 69 O    -0.79105   -1.14574    0.73921
 70 O     0.76949   -1.13730    0.76321
 71 O     0.02166   -0.24993    0.12718
 72 O    -0.01502    0.34649   -0.06667
 73 N     0.01778   -0.10945    0.15824
 74 O    -0.12505   -0.41783    0.11453
 75 N     0.08432    0.48429    0.30686

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.854284    2.475268   25.556725    ( 0.0000,  0.0000,  0.0000)
  73 N      2.915878    3.323742   26.312912    ( 0.0000,  0.0000,  0.0000)
  74 O      3.259288    4.926603   24.893940    ( 0.0000,  0.0000,  0.0000)
  75 N      3.202854    4.267898   23.898000    ( 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  00:11:14  -3.50   +inf  -620.565729    2      1      
iter:   2  00:14:43  -3.46  -2.91  -620.459092    4      1      
iter:   3  00:18:08  -3.99  -2.71  -620.480409    3      1      
iter:   4  00:21:34  -4.89  -3.50  -620.467127    2      1      
iter:   5  00:25:01  -4.67  -3.82  -620.459327    3      1      
iter:   6  00:28:25  -5.11  -3.96  -620.459685    3      1      
iter:   7  00:31:53  -5.35  -4.11  -620.462428    2      1      
iter:   8  00:35:19  -5.58  -4.28  -620.461069    3      1      
iter:   9  00:38:47  -5.61  -4.44  -620.461934    2      1      
iter:  10  00:42:14  -6.09  -4.63  -620.461920    2      1      
iter:  11  00:45:39  -6.12  -4.68  -620.461601    2      1      
iter:  12  00:49:08  -6.46  -4.88  -620.461810    2      1      
iter:  13  00:52:34  -6.88  -5.07  -620.461803    2      1      
iter:  14  00:56:00  -7.11  -5.09  -620.461820    2      1      
iter:  15  00:59:26  -7.10  -5.19  -620.461788    2      1      
iter:  16  01:02:43  -7.35  -5.28  -620.461773    2      1      
iter:  17  01:05:56  -7.55  -5.28  -620.461744    2      1      

Converged after 17 iterations.

Dipole moment: (-36.898526, -37.047086, 0.982299) |e|*Ang

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

Kinetic:       +666.116178
Potential:     -825.891661
External:        +0.000000
XC:            -492.667477
Entropy (-ST):   -0.391630
Local:          +32.177031
--------------------------
Free energy:   -620.657559
Extrapolated:  -620.461744

Fermi level: -5.83165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.02292    0.19363
  0   298     -5.88077    0.13786
  0   299     -5.75361    0.06983
  0   300     -5.21134    0.00045

  1   297     -6.08171    0.41075
  1   298     -5.94637    0.33733
  1   299     -5.75136    0.13752
  1   300     -5.21021    0.00089



Forces in eV/Ang:
  0 O    -0.00005   -0.00029    1.96065
  1 Ti   -0.00004   -0.00039   -3.02805
  2 Ti    0.00011   -0.00106    3.29314
  3 O    -2.35974   -0.00053   -1.02989
  4 O     2.35941   -0.00054   -1.02985
  5 O    -0.00082   -0.00914    0.70071
  6 O    -0.00036   -0.00027   -1.94039
  7 Ti    0.00230    0.01629    2.34774
  8 Ti    0.00022    0.09780   -0.39754
  9 O    -0.67435    0.00233   -0.07277
 10 O     0.66589    0.00593   -0.08341
 11 O    -0.01563    0.01098   -1.20244
 12 O    -0.00783   -0.06577    0.25755
 13 Ti   -0.00201    0.02560   -0.51419
 14 Ti   -0.00581   -0.02478   -0.54891
 15 O     0.00691    0.01272    0.09300
 16 O    -0.01004   -0.00949    0.10955
 17 O    -0.00007    0.03880    0.97227
 18 O     0.00625    0.13673    0.77092
 19 Ti   -0.00988   -0.09407   -0.66710
 20 Ti   -0.03016   -0.97048   -1.78352
 21 O    -0.32491    0.15146    0.33327
 22 O     0.31323    0.15241    0.34500
 23 O    -0.00505    0.29992    0.18481
 24 O     0.00002    0.00060    1.95801
 25 Ti   -0.00000    0.00167   -3.01396
 26 Ti    0.00014   -0.00006    3.29027
 27 O    -2.35923    0.00064   -1.02936
 28 O     2.35889    0.00069   -1.02934
 29 O    -0.00131    0.00126    0.68264
 30 O    -0.00020    0.00579   -1.93706
 31 Ti    0.00252    0.01236    2.38012
 32 Ti   -0.00097   -0.04990   -0.41983
 33 O    -0.71278   -0.00524   -0.05306
 34 O     0.70617   -0.00707   -0.06146
 35 O    -0.01730    0.01337   -1.19594
 36 O    -0.00409    0.02788    0.30632
 37 Ti    0.00339    0.08341   -0.50155
 38 Ti   -0.00162    0.00549   -0.57744
 39 O    -0.04048    0.00964    0.09516
 40 O     0.04993   -0.00340    0.09903
 41 O    -0.00293    0.02507    0.48005
 42 O    -0.00669    0.01821    0.80248
 43 Ti    0.03359   -0.49050   -0.92090
 44 Ti    0.00980   -0.03468   -2.43758
 45 O    -0.64628    0.94627    0.71867
 46 O     0.62889    0.90182    0.64305
 47 O     0.01191   -0.03035    0.65099
 48 O     0.00002    0.00015    1.96100
 49 Ti   -0.00008   -0.00176   -3.01675
 50 Ti    0.00012    0.00180    3.29111
 51 O    -2.35953   -0.00022   -1.02937
 52 O     2.35918   -0.00019   -1.02929
 53 O    -0.00149    0.01228    0.69753
 54 O    -0.00032   -0.00135   -1.93601
 55 Ti    0.00393   -0.02261    2.36745
 56 Ti   -0.00095   -0.04597   -0.49283
 57 O    -0.71686    0.01609   -0.03310
 58 O     0.70855    0.01440   -0.04561
 59 O    -0.01267    0.04152   -1.21475
 60 O     0.00529    0.02669    0.25784
 61 Ti   -0.00618   -0.11026   -0.45801
 62 Ti    0.00131    0.02915   -0.50388
 63 O     0.00639   -0.01368    0.08256
 64 O    -0.01513   -0.00722    0.08501
 65 O     0.01527   -0.02672    0.90130
 66 O    -0.00180   -0.05848    0.76769
 67 Ti   -0.00914    0.46663   -0.90982
 68 Ti    0.02021    0.88386   -1.09735
 69 O    -0.78984   -1.14366    0.74192
 70 O     0.76814   -1.13504    0.76562
 71 O     0.02167   -0.25014    0.13021
 72 O    -0.03004    0.23959   -0.18533
 73 N     0.02204   -0.00528    0.28730
 74 O    -0.10972   -0.28320    0.32014
 75 N     0.06300    0.36865    0.10752

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.851806    2.467215   25.565136    ( 0.0000,  0.0000,  0.0000)
  73 N      2.910848    3.334515   26.290766    ( 0.0000,  0.0000,  0.0000)
  74 O      3.260875    4.922375   24.854196    ( 0.0000,  0.0000,  0.0000)
  75 N      3.199853    4.269627   23.879181    ( 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  01:13:56  -1.92   +inf  -621.282858    31     1      
iter:   2  01:17:22  -2.52  -2.52  -620.552383    33     1      
iter:   3  01:20:48  -2.38  -2.85  -620.801542    5      1      
iter:   4  01:24:14  -3.16  -2.30  -620.549609    5      1      
iter:   5  01:27:40  -3.51  -2.44  -620.408912    4      1      
iter:   6  01:31:06  -3.61  -2.72  -620.405248    3      1      
iter:   7  01:34:31  -3.44  -3.13  -620.404640    3      1      
iter:   8  01:37:58  -3.73  -3.34  -620.406642    3      1      
iter:   9  01:41:25  -4.01  -3.46  -620.415883    3      1      
iter:  10  01:44:51  -3.99  -3.62  -620.416000    3      1      
iter:  11  01:48:18  -4.36  -3.81  -620.413853    3      1      
iter:  12  01:51:44  -4.60  -3.89  -620.414145    2      1      
iter:  13  01:55:09  -4.68  -3.97  -620.411129    2      1      
iter:  14  01:58:35  -5.05  -4.10  -620.412064    2      1      
iter:  15  02:02:00  -5.38  -4.21  -620.412394    2      1      
iter:  16  02:05:24  -5.60  -4.30  -620.413960    2      1      
iter:  17  02:08:42  -5.56  -4.29  -620.413270    2      1      
iter:  18  02:12:00  -6.02  -4.47  -620.413301    2      1      
iter:  19  02:15:18  -6.29  -4.48  -620.413129    2      1      
iter:  20  02:18:37  -6.06  -4.66  -620.412578    2      1      
iter:  21  02:21:55  -6.52  -4.81  -620.412826    2      1      
iter:  22  02:25:11  -6.70  -5.02  -620.412675    2      1      
iter:  23  02:28:25  -7.07  -5.20  -620.412864    2      1      
iter:  24  02:31:37  -7.30  -5.18  -620.412820    2      1      
iter:  25  02:34:51  -7.46  -5.22  -620.412742    2      1      

Converged after 25 iterations.

Dipole moment: (-36.899139, -37.046770, 1.025022) |e|*Ang

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

Kinetic:       +669.929978
Potential:     -828.857321
External:        +0.000000
XC:            -493.465617
Entropy (-ST):   -0.393950
Local:          +32.177193
--------------------------
Free energy:   -620.609717
Extrapolated:  -620.412742

Fermi level: -5.79169

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.98343    0.19374
  0   298     -5.84137    0.13816
  0   299     -5.71396    0.06998
  0   300     -5.18573    0.00052

  1   297     -6.04221    0.41089
  1   298     -5.90691    0.33773
  1   299     -5.71163    0.13773
  1   300     -5.18458    0.00102



Forces in eV/Ang:
  0 O    -0.00005   -0.00030    1.96055
  1 Ti   -0.00004   -0.00039   -3.02732
  2 Ti    0.00011   -0.00107    3.29506
  3 O    -2.35971   -0.00053   -1.03009
  4 O     2.35939   -0.00054   -1.03004
  5 O    -0.00082   -0.00916    0.69981
  6 O    -0.00036   -0.00027   -1.94118
  7 Ti    0.00230    0.01633    2.34732
  8 Ti    0.00021    0.09785   -0.39773
  9 O    -0.67433    0.00234   -0.07317
 10 O     0.66587    0.00594   -0.08381
 11 O    -0.01564    0.01097   -1.20244
 12 O    -0.00782   -0.06664    0.25715
 13 Ti   -0.00199    0.02600   -0.51554
 14 Ti   -0.00572   -0.02401   -0.55279
 15 O     0.00630    0.01274    0.09367
 16 O    -0.00941   -0.00952    0.11021
 17 O     0.00015    0.03744    0.97266
 18 O     0.00594    0.13612    0.77688
 19 Ti   -0.00988   -0.09276   -0.68215
 20 Ti   -0.03311   -0.95459   -1.79107
 21 O    -0.32051    0.15064    0.33723
 22 O     0.30908    0.15165    0.34900
 23 O    -0.00550    0.29762    0.19553
 24 O     0.00002    0.00060    1.95788
 25 Ti   -0.00000    0.00172   -3.01319
 26 Ti    0.00014   -0.00006    3.29217
 27 O    -2.35921    0.00064   -1.02957
 28 O     2.35887    0.00069   -1.02954
 29 O    -0.00131    0.00126    0.68155
 30 O    -0.00020    0.00579   -1.93784
 31 Ti    0.00253    0.01229    2.37971
 32 Ti   -0.00098   -0.04992   -0.41936
 33 O    -0.71275   -0.00531   -0.05349
 34 O     0.70614   -0.00715   -0.06190
 35 O    -0.01731    0.01338   -1.19590
 36 O    -0.00411    0.02802    0.30413
 37 Ti    0.00327    0.08856   -0.49828
 38 Ti   -0.00157    0.00545   -0.58131
 39 O    -0.04200    0.00943    0.09577
 40 O     0.05142   -0.00361    0.09974
 41 O    -0.00273    0.02519    0.46969
 42 O    -0.00697    0.01888    0.80915
 43 Ti    0.03673   -0.49582   -0.94308
 44 Ti    0.00726   -0.06194   -2.78413
 45 O    -0.62832    0.92733    0.71766
 46 O     0.61017    0.87939    0.63385
 47 O     0.01088   -0.02885    0.67109
 48 O     0.00002    0.00016    1.96090
 49 Ti   -0.00008   -0.00181   -3.01597
 50 Ti    0.00012    0.00180    3.29303
 51 O    -2.35950   -0.00022   -1.02957
 52 O     2.35916   -0.00019   -1.02949
 53 O    -0.00149    0.01230    0.69662
 54 O    -0.00032   -0.00134   -1.93679
 55 Ti    0.00393   -0.02258    2.36702
 56 Ti   -0.00097   -0.04600   -0.49294
 57 O    -0.71681    0.01616   -0.03353
 58 O     0.70850    0.01448   -0.04604
 59 O    -0.01267    0.04155   -1.21468
 60 O     0.00530    0.02753    0.25736
 61 Ti   -0.00612   -0.11541   -0.45545
 62 Ti    0.00132    0.02860   -0.50777
 63 O     0.00503   -0.01356    0.08334
 64 O    -0.01380   -0.00708    0.08580
 65 O     0.01524   -0.02590    0.90291
 66 O    -0.00179   -0.05807    0.77385
 67 Ti   -0.00940    0.47119   -0.93203
 68 Ti    0.02073    0.87347   -1.10714
 69 O    -0.77591   -1.12377    0.75014
 70 O     0.75290   -1.11441    0.77279
 71 O     0.02197   -0.25000    0.14216
 72 O    -0.05498   -0.16482   -0.68756
 73 N     0.04644    0.49148    0.89534
 74 O    -0.03516    0.54371    1.79261
 75 N     0.02677   -0.48358   -1.04700

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.852778    2.473148   25.558107    ( 0.0000,  0.0000,  0.0000)
  73 N      2.914992    3.327900   26.307453    ( 0.0000,  0.0000,  0.0000)
  74 O      3.258939    4.924840   24.882948    ( 0.0000,  0.0000,  0.0000)
  75 N      3.202320    4.268799   23.890838    ( 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  03:13:21  -2.12   +inf  -621.241093    4      1      
iter:   2  03:16:48  -1.90  -2.14  -621.822004    5      1      
iter:   3  03:20:12  -2.72  -2.28  -620.798316    32     1      
iter:   4  03:23:37  -3.05  -2.60  -620.606763    3      1      
iter:   5  03:27:05  -3.29  -2.78  -620.532422    3      1      
iter:   6  03:30:31  -3.16  -2.92  -620.467661    3      1      
iter:   7  03:33:56  -3.52  -3.25  -620.463497    3      1      
iter:   8  03:37:24  -3.64  -3.42  -620.453294    3      1      
iter:   9  03:40:49  -4.01  -3.63  -620.473525    3      1      
iter:  10  03:44:15  -4.10  -3.40  -620.463440    2      1      
iter:  11  03:47:41  -4.12  -3.57  -620.456150    3      1      
iter:  12  03:51:05  -4.36  -3.79  -620.454161    2      1      
iter:  13  03:54:32  -4.72  -3.90  -620.454528    3      1      
iter:  14  03:57:59  -5.06  -4.04  -620.453650    2      1      
iter:  15  04:01:25  -5.55  -4.18  -620.454973    2      1      
iter:  16  04:04:53  -5.60  -4.19  -620.453636    2      1      
iter:  17  04:08:18  -5.77  -4.44  -620.453988    2      1      
iter:  18  04:11:41  -6.02  -4.52  -620.453818    2      1      
iter:  19  04:15:00  -6.36  -4.60  -620.453395    2      1      
iter:  20  04:18:20  -6.41  -4.73  -620.453795    2      1      
iter:  21  04:21:40  -6.67  -4.98  -620.453957    2      1      
iter:  22  04:24:59  -7.11  -5.05  -620.453892    2      1      
iter:  23  04:28:19  -7.25  -5.20  -620.453892    2      1      
iter:  24  04:31:35  -7.37  -5.39  -620.453950    2      1      
iter:  25  04:34:47  -7.72  -5.47  -620.453908    2      1      

Converged after 25 iterations.

Dipole moment: (-36.898254, -37.044870, 0.985843) |e|*Ang

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

Kinetic:       +666.868147
Potential:     -826.479395
External:        +0.000000
XC:            -492.822183
Entropy (-ST):   -0.392893
Local:          +32.175970
--------------------------
Free energy:   -620.650354
Extrapolated:  -620.453908

Fermi level: -5.82834

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.01961    0.19363
  0   298     -5.87707    0.13766
  0   299     -5.75071    0.07003
  0   300     -5.21177    0.00047

  1   297     -6.07843    0.41076
  1   298     -5.94268    0.33702
  1   299     -5.74852    0.13796
  1   300     -5.21064    0.00092



Forces in eV/Ang:
  0 O    -0.00004   -0.00031    1.96073
  1 Ti   -0.00004   -0.00039   -3.02620
  2 Ti    0.00011   -0.00107    3.29378
  3 O    -2.35969   -0.00053   -1.02984
  4 O     2.35936   -0.00054   -1.02980
  5 O    -0.00082   -0.00914    0.70071
  6 O    -0.00036   -0.00027   -1.93995
  7 Ti    0.00230    0.01629    2.34785
  8 Ti    0.00022    0.09779   -0.39599
  9 O    -0.67403    0.00233   -0.07272
 10 O     0.66557    0.00593   -0.08336
 11 O    -0.01563    0.01098   -1.20256
 12 O    -0.00781   -0.06572    0.25623
 13 Ti   -0.00202    0.02566   -0.51081
 14 Ti   -0.00580   -0.02457   -0.54555
 15 O     0.00696    0.01275    0.09255
 16 O    -0.01008   -0.00947    0.10911
 17 O     0.00002    0.03829    0.96841
 18 O     0.00617    0.13617    0.76920
 19 Ti   -0.00986   -0.09330   -0.66680
 20 Ti   -0.03111   -0.96413   -1.77976
 21 O    -0.32375    0.15126    0.33404
 22 O     0.31213    0.15223    0.34578
 23 O    -0.00516    0.29903    0.18569
 24 O     0.00002    0.00060    1.95806
 25 Ti   -0.00000    0.00169   -3.01207
 26 Ti    0.00014   -0.00006    3.29090
 27 O    -2.35918    0.00064   -1.02932
 28 O     2.35884    0.00069   -1.02930
 29 O    -0.00131    0.00126    0.68255
 30 O    -0.00020    0.00579   -1.93662
 31 Ti    0.00252    0.01233    2.38021
 32 Ti   -0.00097   -0.04990   -0.41804
 33 O    -0.71244   -0.00527   -0.05305
 34 O     0.70583   -0.00710   -0.06145
 35 O    -0.01730    0.01337   -1.19608
 36 O    -0.00408    0.02788    0.30444
 37 Ti    0.00336    0.08418   -0.49724
 38 Ti   -0.00163    0.00532   -0.57409
 39 O    -0.04086    0.00961    0.09466
 40 O     0.05030   -0.00343    0.09857
 41 O    -0.00287    0.02516    0.47628
 42 O    -0.00675    0.01815    0.80075
 43 Ti    0.03460   -0.49132   -0.92175
 44 Ti    0.00917   -0.04562   -2.54295
 45 O    -0.64062    0.93896    0.71716
 46 O     0.62291    0.89327    0.63948
 47 O     0.01180   -0.03041    0.65277
 48 O     0.00002    0.00017    1.96107
 49 Ti   -0.00008   -0.00178   -3.01485
 50 Ti    0.00013    0.00180    3.29175
 51 O    -2.35947   -0.00022   -1.02933
 52 O     2.35913   -0.00019   -1.02925
 53 O    -0.00149    0.01228    0.69754
 54 O    -0.00032   -0.00134   -1.93556
 55 Ti    0.00393   -0.02260    2.36754
 56 Ti   -0.00095   -0.04596   -0.49124
 57 O    -0.71652    0.01612   -0.03309
 58 O     0.70821    0.01443   -0.04559
 59 O    -0.01267    0.04151   -1.21486
 60 O     0.00531    0.02672    0.25651
 61 Ti   -0.00616   -0.11108   -0.45385
 62 Ti    0.00129    0.02898   -0.50057
 63 O     0.00611   -0.01361    0.08206
 64 O    -0.01487   -0.00714    0.08453
 65 O     0.01528   -0.02638    0.89793
 66 O    -0.00178   -0.05811    0.76613
 67 Ti   -0.00930    0.46716   -0.91209
 68 Ti    0.02047    0.87963   -1.09609
 69 O    -0.78412   -1.13515    0.74109
 70 O     0.76230   -1.12684    0.76488
 71 O     0.02181   -0.24937    0.13119
 72 O    -0.03271    0.26088   -0.19777
 73 N     0.01941   -0.02132    0.30319
 74 O    -0.09180   -0.10409    0.64802
 75 N     0.03870    0.19794   -0.07587

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.851170    2.472127   25.559644    ( 0.0000,  0.0000,  0.0000)
  73 N      2.914822    3.329937   26.302471    ( 0.0000,  0.0000,  0.0000)
  74 O      3.258565    4.924358   24.876168    ( 0.0000,  0.0000,  0.0000)
  75 N      3.201619    4.268521   23.887082    ( 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  04:42:55  -3.37   +inf  -620.550916    3      1      
iter:   2  04:46:22  -3.42  -2.91  -620.445410    4      1      
iter:   3  04:49:48  -3.98  -2.70  -620.463552    3      1      
iter:   4  04:53:16  -4.78  -3.53  -620.450702    2      1      
iter:   5  04:56:42  -4.86  -3.88  -620.447167    3      1      
iter:   6  05:00:07  -5.02  -4.20  -620.445448    3      1      
iter:   7  05:03:35  -5.25  -4.15  -620.446604    2      1      
iter:   8  05:07:02  -5.72  -4.33  -620.446364    2      1      
iter:   9  05:10:27  -5.71  -4.42  -620.447289    2      1      
iter:  10  05:13:51  -6.04  -4.59  -620.447002    1      1      
iter:  11  05:17:10  -6.15  -4.66  -620.446919    2      1      
iter:  12  05:20:28  -6.47  -4.75  -620.446661    2      1      
iter:  13  05:23:46  -6.70  -4.80  -620.446961    2      1      
iter:  14  05:27:04  -7.02  -5.14  -620.446948    2      1      
iter:  15  05:30:23  -7.37  -5.17  -620.446944    2      1      
iter:  16  05:33:40  -7.37  -5.26  -620.447025    2      1      
iter:  17  05:36:53  -7.80  -5.41  -620.446994    2      1      

Converged after 17 iterations.

Dipole moment: (-36.898813, -37.046610, 0.994520) |e|*Ang

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

Kinetic:       +667.552682
Potential:     -827.013647
External:        +0.000000
XC:            -492.967318
Entropy (-ST):   -0.393172
Local:          +32.177875
--------------------------
Free energy:   -620.643580
Extrapolated:  -620.446994

Fermi level: -5.82012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.01157    0.19367
  0   298     -5.86880    0.13763
  0   299     -5.74253    0.07005
  0   300     -5.20392    0.00047

  1   297     -6.07039    0.41081
  1   298     -5.93442    0.33699
  1   299     -5.74033    0.13799
  1   300     -5.20279    0.00092



Forces in eV/Ang:
  0 O    -0.00005   -0.00030    1.96085
  1 Ti   -0.00004   -0.00039   -3.02696
  2 Ti    0.00011   -0.00106    3.29421
  3 O    -2.35977   -0.00053   -1.02976
  4 O     2.35945   -0.00054   -1.02972
  5 O    -0.00082   -0.00916    0.70020
  6 O    -0.00036   -0.00028   -1.94079
  7 Ti    0.00230    0.01631    2.34761
  8 Ti    0.00021    0.09782   -0.39624
  9 O    -0.67399    0.00234   -0.07310
 10 O     0.66553    0.00594   -0.08374
 11 O    -0.01563    0.01095   -1.20311
 12 O    -0.00781   -0.06585    0.25536
 13 Ti   -0.00201    0.02567   -0.51071
 14 Ti   -0.00580   -0.02447   -0.54550
 15 O     0.00693    0.01275    0.09252
 16 O    -0.01007   -0.00947    0.10908
 17 O     0.00004    0.03827    0.96757
 18 O     0.00615    0.13599    0.76881
 19 Ti   -0.00986   -0.09342   -0.66989
 20 Ti   -0.03152   -0.96004   -1.78157
 21 O    -0.32272    0.15109    0.33410
 22 O     0.31116    0.15205    0.34585
 23 O    -0.00523    0.29810    0.18776
 24 O     0.00002    0.00060    1.95820
 25 Ti   -0.00000    0.00171   -3.01283
 26 Ti    0.00014   -0.00006    3.29134
 27 O    -2.35927    0.00064   -1.02924
 28 O     2.35893    0.00069   -1.02922
 29 O    -0.00131    0.00126    0.68198
 30 O    -0.00020    0.00579   -1.93746
 31 Ti    0.00252    0.01234    2.37995
 32 Ti   -0.00097   -0.04990   -0.41815
 33 O    -0.71240   -0.00529   -0.05343
 34 O     0.70579   -0.00713   -0.06183
 35 O    -0.01730    0.01338   -1.19661
 36 O    -0.00408    0.02790    0.30324
 37 Ti    0.00334    0.08507   -0.49621
 38 Ti   -0.00162    0.00534   -0.57388
 39 O    -0.04094    0.00963    0.09474
 40 O     0.05035   -0.00341    0.09866
 41 O    -0.00284    0.02510    0.47327
 42 O    -0.00678    0.01820    0.80040
 43 Ti    0.03499   -0.49126   -0.92620
 44 Ti    0.00899   -0.04654   -2.60104
 45 O    -0.63677    0.93472    0.71483
 46 O     0.61893    0.88851    0.63563
 47 O     0.01148   -0.02981    0.65602
 48 O     0.00002    0.00016    1.96119
 49 Ti   -0.00007   -0.00179   -3.01562
 50 Ti    0.00012    0.00180    3.29218
 51 O    -2.35956   -0.00022   -1.02925
 52 O     2.35922   -0.00019   -1.02917
 53 O    -0.00149    0.01230    0.69702
 54 O    -0.00032   -0.00134   -1.93640
 55 Ti    0.00393   -0.02261    2.36728
 56 Ti   -0.00096   -0.04599   -0.49148
 57 O    -0.71648    0.01614   -0.03347
 58 O     0.70817    0.01445   -0.04598
 59 O    -0.01267    0.04152   -1.21540
 60 O     0.00531    0.02686    0.25563
 61 Ti   -0.00616   -0.11192   -0.45295
 62 Ti    0.00129    0.02889   -0.50047
 63 O     0.00607   -0.01368    0.08217
 64 O    -0.01484   -0.00719    0.08464
 65 O     0.01527   -0.02641    0.89704
 66 O    -0.00175   -0.05796    0.76565
 67 Ti   -0.00929    0.46733   -0.91506
 68 Ti    0.02048    0.87590   -1.09649
 69 O    -0.78200   -1.13125    0.74276
 70 O     0.75999   -1.12273    0.76608
 71 O     0.02181   -0.24909    0.13360
 72 O    -0.03926    0.13464   -0.33926
 73 N     0.02280    0.13981    0.44877
 74 O    -0.08888   -0.00948    0.83130
 75 N     0.03806    0.08384   -0.22360

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.844626    2.467811   25.565719    ( 0.0000,  0.0000,  0.0000)
  73 N      2.914250    3.338386   26.282390    ( 0.0000,  0.0000,  0.0000)
  74 O      3.257015    4.922484   24.848980    ( 0.0000,  0.0000,  0.0000)
  75 N      3.198825    4.267232   23.872610    ( 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  05:44:56  -2.20   +inf  -620.946090    4      1      
iter:   2  05:48:24  -2.71  -2.58  -620.400923    5      1      
iter:   3  05:51:50  -3.32  -2.99  -620.473883    3      1      
iter:   4  05:55:16  -3.33  -3.04  -620.388481    3      1      
iter:   5  05:58:43  -3.96  -3.01  -620.405270    3      1      
iter:   6  06:02:08  -3.75  -3.43  -620.427819    3      1      
iter:   7  06:05:36  -4.01  -3.31  -620.403813    3      1      
iter:   8  06:09:02  -4.38  -3.69  -620.404237    3      1      
iter:   9  06:12:30  -4.56  -3.77  -620.407782    3      1      
iter:  10  06:15:56  -4.61  -3.88  -620.405303    3      1      
iter:  11  06:19:22  -5.08  -4.07  -620.405311    2      1      
iter:  12  06:22:49  -5.07  -4.13  -620.403767    2      1      
iter:  13  06:26:15  -5.52  -4.32  -620.404936    2      1      
iter:  14  06:29:38  -5.80  -4.49  -620.404489    2      1      
iter:  15  06:32:57  -6.13  -4.59  -620.404765    2      1      
iter:  16  06:36:16  -6.08  -4.65  -620.405058    2      1      
iter:  17  06:39:35  -6.61  -4.69  -620.404830    2      1      
iter:  18  06:42:55  -6.52  -4.83  -620.404497    2      1      
iter:  19  06:46:14  -6.88  -4.95  -620.404493    2      1      
iter:  20  06:49:34  -7.02  -5.07  -620.404641    2      1      
iter:  21  06:52:53  -7.33  -5.41  -620.404578    2      1      
iter:  22  06:56:10  -7.68  -5.51  -620.404630    2      1      

Converged after 22 iterations.

Dipole moment: (-36.900768, -37.052130, 1.027795) |e|*Ang

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

Kinetic:       +670.298486
Potential:     -829.147173
External:        +0.000000
XC:            -493.538217
Entropy (-ST):   -0.394897
Local:          +32.179722
--------------------------
Free energy:   -620.602079
Extrapolated:  -620.404630

Fermi level: -5.78919

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.98088    0.19373
  0   298     -5.83775    0.13757
  0   299     -5.71207    0.07027
  0   300     -5.17585    0.00048

  1   297     -6.03970    0.41089
  1   298     -5.90334    0.33687
  1   299     -5.70988    0.13845
  1   300     -5.17472    0.00095



Forces in eV/Ang:
  0 O    -0.00005   -0.00030    1.96019
  1 Ti   -0.00004   -0.00040   -3.02656
  2 Ti    0.00011   -0.00106    3.29532
  3 O    -2.35996   -0.00053   -1.03004
  4 O     2.35963   -0.00054   -1.03000
  5 O    -0.00082   -0.00917    0.69959
  6 O    -0.00036   -0.00029   -1.94137
  7 Ti    0.00230    0.01632    2.34788
  8 Ti    0.00021    0.09790   -0.39446
  9 O    -0.67368    0.00234   -0.07334
 10 O     0.66522    0.00594   -0.08399
 11 O    -0.01564    0.01094   -1.20324
 12 O    -0.00779   -0.06613    0.25358
 13 Ti   -0.00202    0.02580   -0.50839
 14 Ti   -0.00574   -0.02387   -0.54520
 15 O     0.00630    0.01280    0.09237
 16 O    -0.00943   -0.00944    0.10893
 17 O     0.00015    0.03708    0.96435
 18 O     0.00599    0.13506    0.76996
 19 Ti   -0.00985   -0.09359   -0.67679
 20 Ti   -0.03317   -0.94578   -1.78309
 21 O    -0.31912    0.15083    0.33718
 22 O     0.30773    0.15180    0.34895
 23 O    -0.00531    0.29580    0.19640
 24 O     0.00002    0.00059    1.95753
 25 Ti   -0.00000    0.00174   -3.01239
 26 Ti    0.00014   -0.00005    3.29244
 27 O    -2.35946    0.00064   -1.02952
 28 O     2.35912    0.00068   -1.02950
 29 O    -0.00131    0.00126    0.68119
 30 O    -0.00020    0.00579   -1.93804
 31 Ti    0.00253    0.01234    2.38030
 32 Ti   -0.00098   -0.04990   -0.41570
 33 O    -0.71208   -0.00536   -0.05368
 34 O     0.70547   -0.00719   -0.06208
 35 O    -0.01731    0.01338   -1.19675
 36 O    -0.00408    0.02793    0.29992
 37 Ti    0.00327    0.08847   -0.49102
 38 Ti   -0.00159    0.00526   -0.57335
 39 O    -0.04229    0.00945    0.09451
 40 O     0.05169   -0.00359    0.09850
 41 O    -0.00274    0.02510    0.46307
 42 O    -0.00697    0.01844    0.80168
 43 Ti    0.03673   -0.49224   -0.93728
 44 Ti    0.00794   -0.06405   -2.84346
 45 O    -0.62288    0.91802    0.71174
 46 O     0.60446    0.86998    0.62685
 47 O     0.01066   -0.02967    0.66792
 48 O     0.00002    0.00016    1.96053
 49 Ti   -0.00008   -0.00182   -3.01517
 50 Ti    0.00012    0.00180    3.29329
 51 O    -2.35975   -0.00021   -1.02953
 52 O     2.35941   -0.00018   -1.02945
 53 O    -0.00149    0.01232    0.69640
 54 O    -0.00032   -0.00133   -1.93699
 55 Ti    0.00393   -0.02263    2.36761
 56 Ti   -0.00097   -0.04607   -0.48964
 57 O    -0.71615    0.01620   -0.03372
 58 O     0.70784    0.01451   -0.04623
 59 O    -0.01267    0.04153   -1.21549
 60 O     0.00532    0.02727    0.25376
 61 Ti   -0.00613   -0.11518   -0.44799
 62 Ti    0.00129    0.02834   -0.49995
 63 O     0.00484   -0.01352    0.08203
 64 O    -0.01362   -0.00702    0.08452
 65 O     0.01527   -0.02560    0.89457
 66 O    -0.00176   -0.05710    0.76691
 67 Ti   -0.00912    0.46917   -0.92579
 68 Ti    0.02051    0.86493   -1.09902
 69 O    -0.77087   -1.11449    0.74692
 70 O     0.74800   -1.10533    0.76883
 71 O     0.02200   -0.24728    0.14128
 72 O    -0.04799   -0.33499   -0.87145
 73 N     0.05187    0.67017    1.05108
 74 O    -0.02873    0.45685    1.69900
 75 N     0.04763   -0.40588   -0.92146

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.849536    2.471629   25.561469    ( 0.0000,  0.0000,  0.0000)
  73 N      2.913851    3.331547   26.295362    ( 0.0000,  0.0000,  0.0000)
  74 O      3.258507    4.924587   24.870290    ( 0.0000,  0.0000,  0.0000)
  75 N      3.200667    4.268450   23.884815    ( 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  07:19:11  -2.43   +inf  -620.658758    4      1      
iter:   2  07:22:38  -2.37  -2.41  -621.047050    4      1      
iter:   3  07:26:05  -3.32  -2.57  -620.644668    3      1      
iter:   4  07:29:29  -3.45  -2.76  -620.511090    3      1      
iter:   5  07:32:56  -4.13  -3.01  -620.557291    2      1      
iter:   6  07:36:21  -3.52  -2.88  -620.469464    3      1      
iter:   7  07:39:48  -4.17  -3.17  -620.479192    3      1      
iter:   8  07:43:14  -3.90  -3.13  -620.435055    3      1      
iter:   9  07:46:39  -4.34  -3.86  -620.448191    2      1      
iter:  10  07:50:07  -4.39  -3.61  -620.440495    3      1      
iter:  11  07:53:35  -4.66  -3.88  -620.440127    3      1      
iter:  12  07:57:00  -4.88  -3.89  -620.437215    3      1      
iter:  13  08:00:26  -5.31  -4.22  -620.437005    2      1      
iter:  14  08:03:45  -5.47  -4.27  -620.437818    2      1      
iter:  15  08:07:05  -5.75  -4.43  -620.437141    2      1      
iter:  16  08:10:25  -6.20  -4.58  -620.437217    2      1      
iter:  17  08:13:44  -6.21  -4.65  -620.437124    2      1      
iter:  18  08:17:04  -6.45  -4.77  -620.437430    2      1      
iter:  19  08:20:24  -6.85  -4.88  -620.437339    2      1      
iter:  20  08:23:44  -6.84  -4.95  -620.437396    2      1      
iter:  21  08:27:04  -7.14  -5.19  -620.437321    2      1      
iter:  22  08:30:23  -7.41  -5.33  -620.437367    2      1      

Converged after 22 iterations.

Dipole moment: (-36.900178, -37.051298, 1.011303) |e|*Ang

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

Kinetic:       +668.513821
Potential:     -827.759506
External:        +0.000000
XC:            -493.172546
Entropy (-ST):   -0.393223
Local:          +32.177475
--------------------------
Free energy:   -620.633979
Extrapolated:  -620.437367

Fermi level: -5.80461

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.99612    0.19369
  0   298     -5.85354    0.13776
  0   299     -5.72699    0.07003
  0   300     -5.18676    0.00046

  1   297     -6.05494    0.41083
  1   298     -5.91912    0.33716
  1   299     -5.72475    0.13792
  1   300     -5.18563    0.00091



Forces in eV/Ang:
  0 O    -0.00004   -0.00030    1.95986
  1 Ti   -0.00004   -0.00039   -3.02544
  2 Ti    0.00011   -0.00106    3.29446
  3 O    -2.35973   -0.00053   -1.03044
  4 O     2.35940   -0.00054   -1.03040
  5 O    -0.00082   -0.00914    0.69949
  6 O    -0.00036   -0.00027   -1.94140
  7 Ti    0.00230    0.01630    2.34749
  8 Ti    0.00021    0.09783   -0.39554
  9 O    -0.67414    0.00233   -0.07365
 10 O     0.66568    0.00593   -0.08429
 11 O    -0.01562    0.01097   -1.20350
 12 O    -0.00780   -0.06592    0.25547
 13 Ti   -0.00201    0.02577   -0.51071
 14 Ti   -0.00578   -0.02409   -0.54651
 15 O     0.00685    0.01276    0.09235
 16 O    -0.00997   -0.00947    0.10888
 17 O     0.00006    0.03754    0.96805
 18 O     0.00607    0.13573    0.77217
 19 Ti   -0.00989   -0.09393   -0.67246
 20 Ti   -0.03186   -0.95662   -1.78189
 21 O    -0.32190    0.15134    0.33663
 22 O     0.31036    0.15233    0.34839
 23 O    -0.00514    0.29797    0.19163
 24 O     0.00002    0.00060    1.95719
 25 Ti   -0.00000    0.00171   -3.01129
 26 Ti    0.00014   -0.00005    3.29158
 27 O    -2.35922    0.00064   -1.02992
 28 O     2.35888    0.00069   -1.02990
 29 O    -0.00131    0.00126    0.68123
 30 O    -0.00020    0.00579   -1.93807
 31 Ti    0.00252    0.01231    2.37987
 32 Ti   -0.00098   -0.04992   -0.41729
 33 O    -0.71255   -0.00531   -0.05400
 34 O     0.70594   -0.00714   -0.06240
 35 O    -0.01730    0.01338   -1.19705
 36 O    -0.00407    0.02789    0.30299
 37 Ti    0.00333    0.08643   -0.49518
 38 Ti   -0.00162    0.00528   -0.57487
 39 O    -0.04145    0.00941    0.09437
 40 O     0.05088   -0.00363    0.09828
 41 O    -0.00284    0.02517    0.47211
 42 O    -0.00686    0.01833    0.80377
 43 Ti    0.03541   -0.49126   -0.92937
 44 Ti    0.00822   -0.05506   -2.64282
 45 O    -0.63438    0.93111    0.71763
 46 O     0.61631    0.88453    0.63699
 47 O     0.01145   -0.03099    0.65956
 48 O     0.00002    0.00016    1.96019
 49 Ti   -0.00008   -0.00179   -3.01407
 50 Ti    0.00013    0.00180    3.29243
 51 O    -2.35952   -0.00022   -1.02993
 52 O     2.35917   -0.00019   -1.02985
 53 O    -0.00149    0.01229    0.69632
 54 O    -0.00032   -0.00134   -1.93701
 55 Ti    0.00393   -0.02259    2.36718
 56 Ti   -0.00096   -0.04598   -0.49079
 57 O    -0.71662    0.01617   -0.03403
 58 O     0.70832    0.01448   -0.04654
 59 O    -0.01266    0.04152   -1.21579
 60 O     0.00531    0.02698    0.25566
 61 Ti   -0.00614   -0.11327   -0.45197
 62 Ti    0.00129    0.02862   -0.50149
 63 O     0.00562   -0.01347    0.08182
 64 O    -0.01439   -0.00699    0.08427
 65 O     0.01527   -0.02586    0.89805
 66 O    -0.00180   -0.05764    0.76910
 67 Ti   -0.00918    0.46792   -0.91961
 68 Ti    0.02048    0.87387   -1.09879
 69 O    -0.77869   -1.12747    0.74303
 70 O     0.75635   -1.11881    0.76617
 71 O     0.02194   -0.24805    0.13576
 72 O    -0.05258   -0.15829   -0.64217
 73 N     0.04853    0.46745    0.80817
 74 O    -0.08891    0.08591    1.04594
 75 N     0.03882   -0.04165   -0.41808

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.848817    2.470405   25.561727    ( 0.0000,  0.0000,  0.0000)
  73 N      2.913773    3.332779   26.293355    ( 0.0000,  0.0000,  0.0000)
  74 O      3.258514    4.925207   24.867742    ( 0.0000,  0.0000,  0.0000)
  75 N      3.200275    4.267951   23.883738    ( 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  08:44:43  -4.24   +inf  -620.439823    3      1      
iter:   2  08:48:10  -4.75  -3.84  -620.425437    3      1      
iter:   3  08:51:36  -5.14  -3.70  -620.436864    2      1      
iter:   4  08:55:02  -5.53  -4.20  -620.434404    2      1      
iter:   5  08:58:30  -5.60  -4.67  -620.433717    2      1      
iter:   6  09:01:54  -6.04  -4.76  -620.433946    2      1      
iter:   7  09:05:21  -6.43  -4.88  -620.434121    2      1      
iter:   8  09:08:46  -6.58  -5.14  -620.434196    2      1      
iter:   9  09:12:04  -6.84  -5.17  -620.433954    2      1      
iter:  10  09:15:22  -7.28  -5.29  -620.434153    2      1      
iter:  11  09:18:41  -7.53  -5.42  -620.434020    2      1      

Converged after 11 iterations.

Dipole moment: (-36.900051, -37.050456, 1.010809) |e|*Ang

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

Kinetic:       +668.586251
Potential:     -827.816291
External:        +0.000000
XC:            -493.184852
Entropy (-ST):   -0.393513
Local:          +32.177628
--------------------------
Free energy:   -620.630776
Extrapolated:  -620.434020

Fermi level: -5.80516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.99661    0.19367
  0   298     -5.85398    0.13771
  0   299     -5.72767    0.07009
  0   300     -5.18888    0.00047

  1   297     -6.05541    0.41081
  1   298     -5.91957    0.33708
  1   299     -5.72545    0.13806
  1   300     -5.18775    0.00092



Forces in eV/Ang:
  0 O    -0.00004   -0.00031    1.96000
  1 Ti   -0.00004   -0.00039   -3.02717
  2 Ti    0.00011   -0.00106    3.29432
  3 O    -2.36002   -0.00053   -1.03017
  4 O     2.35970   -0.00054   -1.03013
  5 O    -0.00082   -0.00916    0.69998
  6 O    -0.00036   -0.00028   -1.94084
  7 Ti    0.00230    0.01632    2.34770
  8 Ti    0.00021    0.09786   -0.39594
  9 O    -0.67398    0.00234   -0.07307
 10 O     0.66552    0.00594   -0.08371
 11 O    -0.01563    0.01098   -1.20282
 12 O    -0.00780   -0.06601    0.25541
 13 Ti   -0.00201    0.02578   -0.51100
 14 Ti   -0.00576   -0.02405   -0.54715
 15 O     0.00666    0.01277    0.09263
 16 O    -0.00978   -0.00946    0.10918
 17 O     0.00007    0.03763    0.96764
 18 O     0.00608    0.13577    0.77106
 19 Ti   -0.00989   -0.09383   -0.67351
 20 Ti   -0.03202   -0.95605   -1.78301
 21 O    -0.32160    0.15111    0.33611
 22 O     0.31009    0.15209    0.34786
 23 O    -0.00524    0.29766    0.19145
 24 O     0.00002    0.00060    1.95734
 25 Ti   -0.00000    0.00171   -3.01303
 26 Ti    0.00014   -0.00006    3.29144
 27 O    -2.35952    0.00064   -1.02965
 28 O     2.35918    0.00068   -1.02962
 29 O    -0.00131    0.00126    0.68170
 30 O    -0.00020    0.00579   -1.93751
 31 Ti    0.00252    0.01235    2.38014
 32 Ti   -0.00098   -0.04991   -0.41760
 33 O    -0.71238   -0.00531   -0.05337
 34 O     0.70577   -0.00715   -0.06178
 35 O    -0.01730    0.01337   -1.19630
 36 O    -0.00408    0.02791    0.30277
 37 Ti    0.00332    0.08662   -0.49543
 38 Ti   -0.00160    0.00528   -0.57545
 39 O    -0.04157    0.00951    0.09470
 40 O     0.05099   -0.00352    0.09864
 41 O    -0.00280    0.02510    0.47057
 42 O    -0.00685    0.01831    0.80272
 43 Ti    0.03553   -0.49153   -0.93100
 44 Ti    0.00825   -0.05479   -2.66408
 45 O    -0.63266    0.92969    0.71587
 46 O     0.61465    0.88293    0.63457
 47 O     0.01120   -0.03035    0.66048
 48 O     0.00002    0.00017    1.96035
 49 Ti   -0.00008   -0.00180   -3.01581
 50 Ti    0.00012    0.00180    3.29228
 51 O    -2.35981   -0.00022   -1.02966
 52 O     2.35947   -0.00019   -1.02958
 53 O    -0.00149    0.01230    0.69680
 54 O    -0.00032   -0.00134   -1.93645
 55 Ti    0.00393   -0.02264    2.36744
 56 Ti   -0.00096   -0.04602   -0.49118
 57 O    -0.71645    0.01616   -0.03342
 58 O     0.70814    0.01447   -0.04593
 59 O    -0.01266    0.04151   -1.21511
 60 O     0.00531    0.02705    0.25563
 61 Ti   -0.00614   -0.11345   -0.45223
 62 Ti    0.00130    0.02856   -0.50211
 63 O     0.00548   -0.01357    0.08218
 64 O    -0.01425   -0.00709    0.08465
 65 O     0.01527   -0.02593    0.89759
 66 O    -0.00178   -0.05769    0.76793
 67 Ti   -0.00915    0.46814   -0.92058
 68 Ti    0.02045    0.87328   -1.09941
 69 O    -0.77806   -1.12613    0.74406
 70 O     0.75560   -1.11716    0.76688
 71 O     0.02188   -0.24830    0.13625
 72 O    -0.04557   -0.10482   -0.62065
 73 N     0.04393    0.42140    0.81586
 74 O    -0.09100    0.09717    1.09307
 75 N     0.04130   -0.08035   -0.46915

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.849017    2.469627   25.560894    ( 0.0000,  0.0000,  0.0000)
  73 N      2.913531    3.333053   26.294216    ( 0.0000,  0.0000,  0.0000)
  74 O      3.258776    4.926288   24.869075    ( 0.0000,  0.0000,  0.0000)
  75 N      3.200159    4.267714   23.884991    ( 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  09:32:13  -4.28   +inf  -620.416905    3      1      
iter:   2  09:35:41  -3.84  -3.08  -620.528850    3      1      
iter:   3  09:39:06  -4.51  -2.96  -620.442028    3      1      
iter:   4  09:42:32  -4.81  -3.83  -620.434231    3      1      
iter:   5  09:45:59  -5.56  -4.16  -620.437226    2      1      
iter:   6  09:49:22  -5.41  -4.27  -620.436917    2      1      
iter:   7  09:52:40  -5.66  -4.49  -620.436549    2      1      
iter:   8  09:55:58  -6.09  -4.59  -620.436319    2      1      
iter:   9  09:59:16  -6.17  -4.82  -620.436269    2      1      
iter:  10  10:02:35  -6.52  -4.92  -620.436216    2      1      
iter:  11  10:05:52  -6.92  -5.13  -620.436286    2      1      
iter:  12  10:09:05  -7.35  -5.22  -620.436253    2      1      
iter:  13  10:12:17  -7.67  -5.27  -620.436267    2      1      

Converged after 13 iterations.

Dipole moment: (-36.899433, -37.048225, 1.003885) |e|*Ang

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

Kinetic:       +668.212820
Potential:     -827.523329
External:        +0.000000
XC:            -493.102182
Entropy (-ST):   -0.393275
Local:          +32.173063
--------------------------
Free energy:   -620.632904
Extrapolated:  -620.436267

Fermi level: -5.81144

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.00295    0.19369
  0   298     -5.86029    0.13772
  0   299     -5.73383    0.07004
  0   300     -5.19682    0.00047

  1   297     -6.06176    0.41083
  1   298     -5.92590    0.33712
  1   299     -5.73161    0.13795
  1   300     -5.19569    0.00094



Forces in eV/Ang:
  0 O    -0.00004   -0.00030    1.96116
  1 Ti   -0.00004   -0.00039   -3.02649
  2 Ti    0.00011   -0.00106    3.29454
  3 O    -2.35992   -0.00053   -1.02979
  4 O     2.35959   -0.00054   -1.02975
  5 O    -0.00082   -0.00917    0.70017
  6 O    -0.00036   -0.00029   -1.94102
  7 Ti    0.00230    0.01631    2.34772
  8 Ti    0.00021    0.09786   -0.39558
  9 O    -0.67405    0.00233   -0.07316
 10 O     0.66559    0.00593   -0.08380
 11 O    -0.01564    0.01094   -1.20261
 12 O    -0.00781   -0.06599    0.25613
 13 Ti   -0.00201    0.02576   -0.51103
 14 Ti   -0.00577   -0.02426   -0.54602
 15 O     0.00660    0.01276    0.09290
 16 O    -0.00972   -0.00947    0.10946
 17 O     0.00007    0.03780    0.96878
 18 O     0.00607    0.13590    0.77091
 19 Ti   -0.00988   -0.09352   -0.67255
 20 Ti   -0.03192   -0.95751   -1.78358
 21 O    -0.32193    0.15108    0.33507
 22 O     0.31043    0.15208    0.34681
 23 O    -0.00526    0.29785    0.18959
 24 O     0.00002    0.00059    1.95853
 25 Ti   -0.00000    0.00170   -3.01233
 26 Ti    0.00014   -0.00006    3.29167
 27 O    -2.35941    0.00064   -1.02927
 28 O     2.35907    0.00068   -1.02925
 29 O    -0.00131    0.00126    0.68191
 30 O    -0.00020    0.00579   -1.93769
 31 Ti    0.00252    0.01236    2.38012
 32 Ti   -0.00098   -0.04990   -0.41733
 33 O    -0.71248   -0.00531   -0.05348
 34 O     0.70587   -0.00714   -0.06189
 35 O    -0.01731    0.01338   -1.19610
 36 O    -0.00409    0.02791    0.30365
 37 Ti    0.00331    0.08634   -0.49553
 38 Ti   -0.00161    0.00534   -0.57441
 39 O    -0.04139    0.00954    0.09498
 40 O     0.05080   -0.00350    0.09892
 41 O    -0.00281    0.02509    0.47174
 42 O    -0.00687    0.01833    0.80261
 43 Ti    0.03542   -0.49199   -0.92989
 44 Ti    0.00823   -0.05102   -2.64513
 45 O    -0.63451    0.93204    0.71559
 46 O     0.61662    0.88557    0.63454
 47 O     0.01115   -0.03001    0.65885
 48 O     0.00002    0.00015    1.96150
 49 Ti   -0.00007   -0.00179   -3.01512
 50 Ti    0.00012    0.00180    3.29251
 51 O    -2.35970   -0.00021   -1.02928
 52 O     2.35936   -0.00018   -1.02920
 53 O    -0.00149    0.01231    0.69699
 54 O    -0.00032   -0.00132   -1.93664
 55 Ti    0.00393   -0.02262    2.36744
 56 Ti   -0.00096   -0.04603   -0.49081
 57 O    -0.71655    0.01616   -0.03351
 58 O     0.70824    0.01447   -0.04602
 59 O    -0.01267    0.04155   -1.21489
 60 O     0.00530    0.02699    0.25635
 61 Ti   -0.00615   -0.11314   -0.45234
 62 Ti    0.00129    0.02873   -0.50096
 63 O     0.00561   -0.01360    0.08244
 64 O    -0.01439   -0.00712    0.08492
 65 O     0.01527   -0.02606    0.89844
 66 O    -0.00179   -0.05787    0.76780
 67 Ti   -0.00910    0.46822   -0.91925
 68 Ti    0.02035    0.87444   -1.09934
 69 O    -0.78000   -1.12884    0.74377
 70 O     0.75747   -1.11970    0.76642
 71 O     0.02183   -0.24873    0.13498
 72 O    -0.03664    0.04739   -0.49162
 73 N     0.03051    0.27390    0.68576
 74 O    -0.09722    0.04999    1.02330
 75 N     0.03925   -0.01996   -0.41961

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.848642    2.469029   25.560997    ( 0.0000,  0.0000,  0.0000)
  73 N      2.912773    3.333440   26.292487    ( 0.0000,  0.0000,  0.0000)
  74 O      3.259050    4.927695   24.868043    ( 0.0000,  0.0000,  0.0000)
  75 N      3.199522    4.267083   23.885097    ( 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  10:20:19  -4.55   +inf  -620.432382    3      1      
iter:   2  10:23:45  -5.06  -4.09  -620.437843    3      1      
iter:   3  10:27:11  -5.42  -4.11  -620.431269    2      1      
iter:   4  10:30:36  -5.73  -4.20  -620.433780    2      1      
iter:   5  10:34:02  -6.00  -4.83  -620.433931    2      1      
iter:   6  10:37:29  -6.16  -4.98  -620.434176    2      1      
iter:   7  10:40:53  -6.56  -5.03  -620.434096    2      1      
iter:   8  10:44:12  -6.85  -5.17  -620.433913    1      1      
iter:   9  10:47:32  -7.26  -5.33  -620.433874    2      1      
iter:  10  10:50:51  -7.36  -5.44  -620.434001    2      1      
iter:  11  10:54:09  -7.78  -5.68  -620.433961    2      1      

Converged after 11 iterations.

Dipole moment: (-36.899781, -37.049153, 1.005838) |e|*Ang

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

Kinetic:       +668.241227
Potential:     -827.546911
External:        +0.000000
XC:            -493.109710
Entropy (-ST):   -0.393278
Local:          +32.178073
--------------------------
Free energy:   -620.630600
Extrapolated:  -620.433961

Fermi level: -5.80972

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.00119    0.19368
  0   298     -5.85858    0.13772
  0   299     -5.73212    0.07004
  0   300     -5.19597    0.00048

  1   297     -6.06000    0.41082
  1   298     -5.92418    0.33712
  1   299     -5.72990    0.13796
  1   300     -5.19485    0.00095



Forces in eV/Ang:
  0 O    -0.00005   -0.00030    1.96032
  1 Ti   -0.00004   -0.00039   -3.02700
  2 Ti    0.00011   -0.00106    3.29438
  3 O    -2.36000   -0.00053   -1.02998
  4 O     2.35967   -0.00054   -1.02994
  5 O    -0.00082   -0.00916    0.70021
  6 O    -0.00036   -0.00028   -1.94086
  7 Ti    0.00230    0.01632    2.34759
  8 Ti    0.00021    0.09783   -0.39621
  9 O    -0.67401    0.00234   -0.07302
 10 O     0.66555    0.00594   -0.08366
 11 O    -0.01563    0.01096   -1.20276
 12 O    -0.00781   -0.06608    0.25580
 13 Ti   -0.00201    0.02573   -0.51160
 14 Ti   -0.00576   -0.02424   -0.54741
 15 O     0.00657    0.01276    0.09281
 16 O    -0.00969   -0.00947    0.10936
 17 O     0.00006    0.03770    0.96875
 18 O     0.00608    0.13590    0.77131
 19 Ti   -0.00986   -0.09373   -0.67275
 20 Ti   -0.03196   -0.95799   -1.78347
 21 O    -0.32199    0.15113    0.33584
 22 O     0.31050    0.15213    0.34761
 23 O    -0.00519    0.29800    0.19066
 24 O     0.00002    0.00060    1.95766
 25 Ti   -0.00000    0.00171   -3.01287
 26 Ti    0.00014   -0.00006    3.29150
 27 O    -2.35949    0.00064   -1.02946
 28 O     2.35915    0.00068   -1.02944
 29 O    -0.00131    0.00126    0.68193
 30 O    -0.00020    0.00579   -1.93752
 31 Ti    0.00252    0.01229    2.37995
 32 Ti   -0.00098   -0.04991   -0.41792
 33 O    -0.71243   -0.00532   -0.05335
 34 O     0.70582   -0.00715   -0.06175
 35 O    -0.01730    0.01337   -1.19629
 36 O    -0.00408    0.02791    0.30317
 37 Ti    0.00331    0.08654   -0.49611
 38 Ti   -0.00160    0.00535   -0.57572
 39 O    -0.04156    0.00948    0.09489
 40 O     0.05099   -0.00356    0.09883
 41 O    -0.00281    0.02507    0.47111
 42 O    -0.00688    0.01835    0.80303
 43 Ti    0.03546   -0.49190   -0.93000
 44 Ti    0.00802   -0.05203   -2.64681
 45 O    -0.63465    0.93219    0.71687
 46 O     0.61677    0.88576    0.63515
 47 O     0.01104   -0.03016    0.65976
 48 O     0.00002    0.00016    1.96066
 49 Ti   -0.00008   -0.00180   -3.01566
 50 Ti    0.00012    0.00180    3.29235
 51 O    -2.35979   -0.00022   -1.02947
 52 O     2.35944   -0.00019   -1.02939
 53 O    -0.00149    0.01230    0.69702
 54 O    -0.00032   -0.00134   -1.93647
 55 Ti    0.00393   -0.02258    2.36726
 56 Ti   -0.00096   -0.04599   -0.49144
 57 O    -0.71650    0.01616   -0.03340
 58 O     0.70819    0.01448   -0.04590
 59 O    -0.01267    0.04154   -1.21504
 60 O     0.00531    0.02710    0.25603
 61 Ti   -0.00614   -0.11333   -0.45285
 62 Ti    0.00131    0.02871   -0.50233
 63 O     0.00545   -0.01354    0.08236
 64 O    -0.01422   -0.00706    0.08483
 65 O     0.01526   -0.02595    0.89853
 66 O    -0.00178   -0.05779    0.76822
 67 Ti   -0.00894    0.46825   -0.91947
 68 Ti    0.02025    0.87471   -1.09947
 69 O    -0.78031   -1.12912    0.74487
 70 O     0.75750   -1.11965    0.76732
 71 O     0.02188   -0.24873    0.13570
 72 O    -0.03493    0.02757   -0.53383
 73 N     0.03666    0.31138    0.75574
 74 O    -0.10338    0.02001    1.01835
 75 N     0.04385   -0.01210   -0.42622

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.845596    2.462535   25.560644    ( 0.0000,  0.0000,  0.0000)
  73 N      2.907406    3.337439   26.281908    ( 0.0000,  0.0000,  0.0000)
  74 O      3.261105    4.939997   24.857672    ( 0.0000,  0.0000,  0.0000)
  75 N      3.194245    4.259550   23.884467    ( 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  11:18:57  -2.68   +inf  -620.406733    4      1      
iter:   2  11:22:24  -2.85  -2.75  -620.675060    3      1      
iter:   3  11:25:50  -3.51  -2.71  -620.456425    4      1      
iter:   4  11:29:16  -3.90  -3.18  -620.444752    3      1      
iter:   5  11:32:42  -4.10  -3.28  -620.430506    3      1      
iter:   6  11:36:07  -4.10  -3.46  -620.408663    3      1      
iter:   7  11:39:34  -4.45  -3.82  -620.419426    3      1      
iter:   8  11:43:01  -4.74  -3.82  -620.417932    2      1      
iter:   9  11:46:25  -5.15  -3.90  -620.419483    2      1      
iter:  10  11:49:53  -5.08  -3.89  -620.413636    2      1      
iter:  11  11:53:19  -5.38  -4.37  -620.414041    2      1      
iter:  12  11:56:44  -5.80  -4.49  -620.414066    2      1      
iter:  13  12:00:12  -5.94  -4.55  -620.413902    2      1      
iter:  14  12:03:35  -6.10  -4.81  -620.413947    2      1      
iter:  15  12:06:54  -6.52  -4.82  -620.413948    2      1      
iter:  16  12:10:13  -6.80  -4.86  -620.413895    2      1      
iter:  17  12:13:31  -6.73  -4.96  -620.414182    2      1      
iter:  18  12:16:47  -7.15  -4.98  -620.413892    2      1      
iter:  19  12:20:00  -7.49  -5.14  -620.413957    2      1      

Converged after 19 iterations.

Dipole moment: (-36.900421, -37.051208, 1.002249) |e|*Ang

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

Kinetic:       +667.770563
Potential:     -827.176607
External:        +0.000000
XC:            -492.990056
Entropy (-ST):   -0.393220
Local:          +32.178752
--------------------------
Free energy:   -620.610567
Extrapolated:  -620.413957

Fermi level: -5.81311

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.00454    0.19367
  0   298     -5.86182    0.13765
  0   299     -5.73542    0.07000
  0   300     -5.21287    0.00055

  1   297     -6.06336    0.41081
  1   298     -5.92745    0.33703
  1   299     -5.73321    0.13788
  1   300     -5.21176    0.00108



Forces in eV/Ang:
  0 O    -0.00004   -0.00031    1.96041
  1 Ti   -0.00004   -0.00039   -3.02563
  2 Ti    0.00011   -0.00106    3.29421
  3 O    -2.35999   -0.00053   -1.03004
  4 O     2.35967   -0.00054   -1.03000
  5 O    -0.00082   -0.00916    0.70024
  6 O    -0.00036   -0.00028   -1.94097
  7 Ti    0.00230    0.01633    2.34831
  8 Ti    0.00020    0.09786   -0.39490
  9 O    -0.67396    0.00234   -0.07311
 10 O     0.66550    0.00594   -0.08376
 11 O    -0.01563    0.01097   -1.20257
 12 O    -0.00780   -0.06622    0.25577
 13 Ti   -0.00201    0.02546   -0.51112
 14 Ti   -0.00574   -0.02397   -0.54744
 15 O     0.00667    0.01288    0.09262
 16 O    -0.00978   -0.00936    0.10918
 17 O     0.00010    0.03742    0.96923
 18 O     0.00600    0.13583    0.77166
 19 Ti   -0.00980   -0.09413   -0.67104
 20 Ti   -0.03193   -0.95926   -1.78284
 21 O    -0.32241    0.15125    0.33615
 22 O     0.31108    0.15236    0.34796
 23 O    -0.00487    0.29859    0.18989
 24 O     0.00002    0.00060    1.95774
 25 Ti   -0.00000    0.00173   -3.01145
 26 Ti    0.00014   -0.00006    3.29132
 27 O    -2.35948    0.00064   -1.02953
 28 O     2.35914    0.00069   -1.02950
 29 O    -0.00131    0.00126    0.68187
 30 O    -0.00020    0.00579   -1.93763
 31 Ti    0.00253    0.01232    2.38074
 32 Ti   -0.00099   -0.04990   -0.41622
 33 O    -0.71236   -0.00534   -0.05344
 34 O     0.70575   -0.00718   -0.06184
 35 O    -0.01731    0.01337   -1.19608
 36 O    -0.00409    0.02787    0.30229
 37 Ti    0.00332    0.08843   -0.49499
 38 Ti   -0.00158    0.00539   -0.57564
 39 O    -0.04187    0.00933    0.09456
 40 O     0.05128   -0.00371    0.09855
 41 O    -0.00273    0.02471    0.46590
 42 O    -0.00705    0.01814    0.80344
 43 Ti    0.03588   -0.49130   -0.92713
 44 Ti    0.00415   -0.05406   -2.67099
 45 O    -0.63659    0.93264    0.71944
 46 O     0.61961    0.88826    0.63431
 47 O     0.01063   -0.03042    0.65819
 48 O     0.00002    0.00017    1.96075
 49 Ti   -0.00008   -0.00182   -3.01424
 50 Ti    0.00013    0.00180    3.29217
 51 O    -2.35978   -0.00022   -1.02954
 52 O     2.35943   -0.00019   -1.02946
 53 O    -0.00149    0.01231    0.69704
 54 O    -0.00032   -0.00133   -1.93658
 55 Ti    0.00393   -0.02262    2.36805
 56 Ti   -0.00097   -0.04602   -0.49008
 57 O    -0.71643    0.01619   -0.03348
 58 O     0.70812    0.01450   -0.04599
 59 O    -0.01267    0.04153   -1.21486
 60 O     0.00531    0.02732    0.25588
 61 Ti   -0.00612   -0.11482   -0.45109
 62 Ti    0.00131    0.02834   -0.50202
 63 O     0.00514   -0.01348    0.08202
 64 O    -0.01393   -0.00699    0.08454
 65 O     0.01529   -0.02537    0.89854
 66 O    -0.00186   -0.05753    0.76832
 67 Ti   -0.00717    0.46796   -0.91665
 68 Ti    0.01909    0.87515   -1.09909
 69 O    -0.78314   -1.13113    0.74976
 70 O     0.75804   -1.11871    0.76970
 71 O     0.02184   -0.24872    0.13483
 72 O    -0.00514    0.29036   -0.46690
 73 N    -0.01314    0.14075    0.75297
 74 O    -0.13758   -0.21461    0.86011
 75 N     0.10063    0.19022   -0.35398

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.840347    2.455161   25.559722    ( 0.0000,  0.0000,  0.0000)
  73 N      2.901942    3.340709   26.268898    ( 0.0000,  0.0000,  0.0000)
  74 O      3.262281    4.956785   24.842748    ( 0.0000,  0.0000,  0.0000)
  75 N      3.187886    4.246711   23.885593    ( 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  12:45:41  -2.41   +inf  -620.398925    4      1      
iter:   2  12:49:10  -2.60  -2.63  -620.741034    4      1      
iter:   3  12:52:35  -3.25  -2.65  -620.456851    4      1      
iter:   4  12:56:02  -3.62  -3.00  -620.433291    3      1      
iter:   5  12:59:30  -3.78  -3.10  -620.405538    3      1      
iter:   6  13:02:54  -3.89  -3.27  -620.370386    3      1      
iter:   7  13:06:20  -4.20  -3.61  -620.386689    3      1      
iter:   8  13:09:47  -4.34  -3.53  -620.387587    3      1      
iter:   9  13:13:12  -4.79  -3.64  -620.390115    3      1      
iter:  10  13:16:39  -4.68  -3.58  -620.377039    3      1      
iter:  11  13:20:06  -5.03  -4.24  -620.377287    2      1      
iter:  12  13:23:30  -5.38  -4.33  -620.377698    2      1      
iter:  13  13:26:59  -5.56  -4.41  -620.377662    2      1      
iter:  14  13:30:24  -5.84  -4.65  -620.377456    2      1      
iter:  15  13:33:47  -6.20  -4.69  -620.377749    2      1      
iter:  16  13:37:07  -6.35  -4.80  -620.377325    2      1      
iter:  17  13:40:26  -6.76  -4.89  -620.377466    2      1      
iter:  18  13:43:46  -6.83  -4.95  -620.377538    2      1      
iter:  19  13:47:03  -6.94  -5.13  -620.377688    2      1      
iter:  20  13:50:16  -7.32  -5.19  -620.377624    2      1      
iter:  21  13:53:29  -7.52  -5.37  -620.377621    2      1      

Converged after 21 iterations.

Dipole moment: (-36.902005, -37.055940, 1.003587) |e|*Ang

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

Kinetic:       +667.302291
Potential:     -826.803875
External:        +0.000000
XC:            -492.860676
Entropy (-ST):   -0.392638
Local:          +32.180958
--------------------------
Free energy:   -620.573940
Extrapolated:  -620.377621

Fermi level: -5.81175

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.00328    0.19369
  0   298     -5.86073    0.13779
  0   299     -5.73359    0.06977
  0   300     -5.23140    0.00067

  1   297     -6.06209    0.41083
  1   298     -5.92641    0.33728
  1   299     -5.73134    0.13740
  1   300     -5.23030    0.00132



Forces in eV/Ang:
  0 O    -0.00004   -0.00032    1.96032
  1 Ti   -0.00004   -0.00039   -3.02559
  2 Ti    0.00011   -0.00106    3.29412
  3 O    -2.36000   -0.00053   -1.03013
  4 O     2.35967   -0.00054   -1.03009
  5 O    -0.00082   -0.00916    0.70037
  6 O    -0.00036   -0.00028   -1.94071
  7 Ti    0.00230    0.01631    2.34824
  8 Ti    0.00020    0.09788   -0.39574
  9 O    -0.67408    0.00234   -0.07311
 10 O     0.66562    0.00594   -0.08376
 11 O    -0.01563    0.01096   -1.20238
 12 O    -0.00781   -0.06691    0.25679
 13 Ti   -0.00199    0.02511   -0.51384
 14 Ti   -0.00574   -0.02382   -0.55008
 15 O     0.00669    0.01303    0.09301
 16 O    -0.00979   -0.00920    0.10956
 17 O     0.00000    0.03743    0.97401
 18 O     0.00600    0.13647    0.77476
 19 Ti   -0.00984   -0.09585   -0.67482
 20 Ti   -0.03084   -0.96359   -1.78895
 21 O    -0.32311    0.15178    0.33597
 22 O     0.31194    0.15286    0.34776
 23 O    -0.00460    0.30037    0.19049
 24 O     0.00002    0.00060    1.95765
 25 Ti   -0.00000    0.00173   -3.01137
 26 Ti    0.00014   -0.00005    3.29124
 27 O    -2.35950    0.00064   -1.02961
 28 O     2.35916    0.00069   -1.02959
 29 O    -0.00131    0.00126    0.68187
 30 O    -0.00020    0.00580   -1.93737
 31 Ti    0.00253    0.01234    2.38064
 32 Ti   -0.00100   -0.04991   -0.41674
 33 O    -0.71249   -0.00537   -0.05346
 34 O     0.70587   -0.00721   -0.06187
 35 O    -0.01731    0.01337   -1.19593
 36 O    -0.00410    0.02790    0.30236
 37 Ti    0.00338    0.09253   -0.49563
 38 Ti   -0.00158    0.00566   -0.57797
 39 O    -0.04218    0.00899    0.09495
 40 O     0.05160   -0.00405    0.09895
 41 O    -0.00268    0.02409    0.46138
 42 O    -0.00731    0.01785    0.80649
 43 Ti    0.03473   -0.49150   -0.93022
 44 Ti    0.00199   -0.05796   -2.70031
 45 O    -0.64118    0.93695    0.72254
 46 O     0.62552    0.89556    0.63413
 47 O     0.00924   -0.03133    0.65778
 48 O     0.00002    0.00017    1.96066
 49 Ti   -0.00007   -0.00182   -3.01414
 50 Ti    0.00013    0.00180    3.29208
 51 O    -2.35980   -0.00021   -1.02962
 52 O     2.35945   -0.00019   -1.02954
 53 O    -0.00149    0.01231    0.69715
 54 O    -0.00032   -0.00134   -1.93631
 55 Ti    0.00393   -0.02263    2.36795
 56 Ti   -0.00097   -0.04605   -0.49087
 57 O    -0.71654    0.01622   -0.03350
 58 O     0.70823    0.01454   -0.04602
 59 O    -0.01267    0.04157   -1.21467
 60 O     0.00530    0.02806    0.25667
 61 Ti   -0.00613   -0.11827   -0.45064
 62 Ti    0.00135    0.02805   -0.50410
 63 O     0.00476   -0.01334    0.08235
 64 O    -0.01357   -0.00686    0.08492
 65 O     0.01531   -0.02475    0.90221
 66 O    -0.00199   -0.05749    0.77099
 67 Ti   -0.00499    0.46913   -0.91986
 68 Ti    0.01710    0.87691   -1.10519
 69 O    -0.78864   -1.13750    0.75688
 70 O     0.76111   -1.12077    0.77286
 71 O     0.02153   -0.24910    0.13444
 72 O     0.01086    0.49045   -0.47133
 73 N    -0.01164    0.01977    0.89500
 74 O    -0.16090   -0.56614    0.72459
 75 N     0.15477    0.42846   -0.30772

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.842365    2.458445   25.559684    ( 0.0000,  0.0000,  0.0000)
  73 N      2.904046    3.338502   26.275466    ( 0.0000,  0.0000,  0.0000)
  74 O      3.261690    4.950156   24.846862    ( 0.0000,  0.0000,  0.0000)
  75 N      3.190800    4.249499   23.883273    ( 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  14:25:04  -3.27   +inf  -620.422697    3      1      
iter:   2  14:28:32  -3.68  -3.30  -620.368961    3      1      
iter:   3  14:31:58  -4.13  -3.07  -620.396768    3      1      
iter:   4  14:35:25  -4.52  -4.01  -620.393819    2      1      
iter:   5  14:38:52  -4.66  -4.23  -620.391904    3      1      
iter:   6  14:42:17  -4.91  -4.29  -620.393373    2      1      
iter:   7  14:45:44  -5.33  -4.43  -620.393829    2      1      
iter:   8  14:49:11  -5.65  -4.45  -620.393207    2      1      
iter:   9  14:52:36  -6.10  -4.71  -620.393415    2      1      
iter:  10  14:56:05  -6.26  -4.76  -620.393154    2      1      
iter:  11  14:59:31  -6.65  -5.01  -620.393224    2      1      
iter:  12  15:02:56  -6.85  -5.04  -620.393095    2      1      
iter:  13  15:06:22  -6.95  -5.24  -620.393147    2      1      
iter:  14  15:09:41  -7.27  -5.21  -620.393074    2      1      
iter:  15  15:12:54  -7.62  -5.32  -620.393090    2      1      

Converged after 15 iterations.

Dipole moment: (-36.901689, -37.055140, 1.001120) |e|*Ang

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

Kinetic:       +667.404776
Potential:     -826.892795
External:        +0.000000
XC:            -492.889026
Entropy (-ST):   -0.392982
Local:          +32.180447
--------------------------
Free energy:   -620.589581
Extrapolated:  -620.393090

Fermi level: -5.81406

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.00549    0.19367
  0   298     -5.86262    0.13757
  0   299     -5.73617    0.06990
  0   300     -5.22644    0.00062

  1   297     -6.06432    0.41081
  1   298     -5.92830    0.33694
  1   299     -5.73397    0.13770
  1   300     -5.22534    0.00123



Forces in eV/Ang:
  0 O    -0.00004   -0.00031    1.96050
  1 Ti   -0.00004   -0.00039   -3.02699
  2 Ti    0.00011   -0.00106    3.29433
  3 O    -2.35976   -0.00053   -1.02991
  4 O     2.35944   -0.00054   -1.02987
  5 O    -0.00082   -0.00916    0.70001
  6 O    -0.00036   -0.00028   -1.94080
  7 Ti    0.00230    0.01634    2.34740
  8 Ti    0.00020    0.09790   -0.39611
  9 O    -0.67389    0.00235   -0.07316
 10 O     0.66543    0.00595   -0.08381
 11 O    -0.01563    0.01095   -1.20306
 12 O    -0.00780   -0.06658    0.25497
 13 Ti   -0.00200    0.02514   -0.51211
 14 Ti   -0.00575   -0.02391   -0.54766
 15 O     0.00680    0.01301    0.09258
 16 O    -0.00991   -0.00922    0.10912
 17 O     0.00002    0.03767    0.97057
 18 O     0.00602    0.13613    0.77112
 19 Ti   -0.00992   -0.09566   -0.67303
 20 Ti   -0.03115   -0.96092   -1.78614
 21 O    -0.32261    0.15175    0.33522
 22 O     0.31138    0.15277    0.34694
 23 O    -0.00495    0.29940    0.18985
 24 O     0.00002    0.00059    1.95784
 25 Ti   -0.00000    0.00175   -3.01281
 26 Ti    0.00014   -0.00006    3.29145
 27 O    -2.35926    0.00064   -1.02939
 28 O     2.35892    0.00069   -1.02936
 29 O    -0.00131    0.00126    0.68153
 30 O    -0.00020    0.00579   -1.93747
 31 Ti    0.00253    0.01234    2.37981
 32 Ti   -0.00099   -0.04991   -0.41718
 33 O    -0.71229   -0.00537   -0.05351
 34 O     0.70568   -0.00721   -0.06191
 35 O    -0.01731    0.01336   -1.19665
 36 O    -0.00409    0.02785    0.30079
 37 Ti    0.00335    0.09117   -0.49453
 38 Ti   -0.00159    0.00558   -0.57546
 39 O    -0.04189    0.00913    0.09467
 40 O     0.05130   -0.00391    0.09866
 41 O    -0.00270    0.02424    0.46151
 42 O    -0.00725    0.01782    0.80273
 43 Ti    0.03464   -0.49053   -0.92859
 44 Ti    0.00485   -0.05708   -2.71570
 45 O    -0.63849    0.93423    0.71871
 46 O     0.62247    0.89126    0.63136
 47 O     0.00913   -0.03128    0.65635
 48 O     0.00002    0.00017    1.96084
 49 Ti   -0.00007   -0.00184   -3.01558
 50 Ti    0.00012    0.00180    3.29229
 51 O    -2.35955   -0.00022   -1.02940
 52 O     2.35921   -0.00019   -1.02932
 53 O    -0.00149    0.01231    0.69679
 54 O    -0.00032   -0.00133   -1.93641
 55 Ti    0.00393   -0.02265    2.36711
 56 Ti   -0.00097   -0.04605   -0.49124
 57 O    -0.71636    0.01621   -0.03356
 58 O     0.70804    0.01452   -0.04607
 59 O    -0.01267    0.04156   -1.21536
 60 O     0.00531    0.02782    0.25490
 61 Ti   -0.00615   -0.11704   -0.44973
 62 Ti    0.00134    0.02813   -0.50171
 63 O     0.00509   -0.01343    0.08210
 64 O    -0.01389   -0.00694    0.08464
 65 O     0.01530   -0.02515    0.89899
 66 O    -0.00192   -0.05740    0.76745
 67 Ti   -0.00605    0.46834   -0.91829
 68 Ti    0.01771    0.87470   -1.10253
 69 O    -0.78588   -1.13389    0.75295
 70 O     0.75939   -1.11834    0.77010
 71 O     0.02153   -0.24825    0.13363
 72 O     0.01063    0.42785   -0.44994
 73 N    -0.00648    0.07519    0.76366
 74 O    -0.14924   -0.48203    0.73769
 75 N     0.14388    0.36906   -0.21989

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.844882    2.463811   25.558886    ( 0.0000,  0.0000,  0.0000)
  73 N      2.907281    3.335132   26.285337    ( 0.0000,  0.0000,  0.0000)
  74 O      3.260341    4.939119   24.848891    ( 0.0000,  0.0000,  0.0000)
  75 N      3.195719    4.251088   23.879119    ( 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  15:47:56  -2.91   +inf  -620.501302    3      1      
iter:   2  15:51:23  -3.21  -2.95  -620.401458    3      1      
iter:   3  15:54:50  -3.70  -2.73  -620.428632    3      1      
iter:   4  15:58:15  -4.17  -3.49  -620.414039    3      1      
iter:   5  16:01:43  -4.36  -3.84  -620.409255    3      1      
iter:   6  16:05:08  -4.52  -4.12  -620.407450    2      1      
iter:   7  16:08:35  -4.80  -4.05  -620.409455    2      1      
iter:   8  16:12:00  -5.20  -4.24  -620.408508    3      1      
iter:   9  16:15:25  -5.42  -4.29  -620.410411    2      1      
iter:  10  16:18:50  -5.89  -4.49  -620.410351    2      1      
iter:  11  16:22:18  -6.00  -4.55  -620.410051    2      1      
iter:  12  16:25:43  -6.54  -4.92  -620.409995    2      1      
iter:  13  16:29:06  -6.83  -5.01  -620.410213    2      1      
iter:  14  16:32:25  -7.11  -5.00  -620.410095    2      1      
iter:  15  16:35:42  -7.00  -5.09  -620.410185    2      1      
iter:  16  16:38:55  -7.43  -5.12  -620.409982    2      1      

Converged after 16 iterations.

Dipole moment: (-36.900876, -37.052750, 0.998866) |e|*Ang

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

Kinetic:       +667.746004
Potential:     -827.167503
External:        +0.000000
XC:            -492.972586
Entropy (-ST):   -0.393164
Local:          +32.180686
--------------------------
Free energy:   -620.606564
Extrapolated:  -620.409982

Fermi level: -5.81613

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.00753    0.19366
  0   298     -5.86443    0.13744
  0   299     -5.73836    0.06996
  0   300     -5.22013    0.00057

  1   297     -6.06637    0.41080
  1   298     -5.93010    0.33672
  1   299     -5.73618    0.13784
  1   300     -5.21903    0.00113



Forces in eV/Ang:
  0 O    -0.00005   -0.00031    1.96040
  1 Ti   -0.00004   -0.00040   -3.02700
  2 Ti    0.00011   -0.00106    3.29445
  3 O    -2.35974   -0.00053   -1.02993
  4 O     2.35941   -0.00054   -1.02988
  5 O    -0.00082   -0.00916    0.69989
  6 O    -0.00036   -0.00028   -1.94106
  7 Ti    0.00230    0.01633    2.34763
  8 Ti    0.00021    0.09790   -0.39515
  9 O    -0.67375    0.00235   -0.07314
 10 O     0.66529    0.00595   -0.08378
 11 O    -0.01563    0.01094   -1.20319
 12 O    -0.00780   -0.06632    0.25408
 13 Ti   -0.00200    0.02516   -0.51046
 14 Ti   -0.00576   -0.02411   -0.54597
 15 O     0.00676    0.01302    0.09213
 16 O    -0.00987   -0.00921    0.10867
 17 O     0.00002    0.03780    0.96766
 18 O     0.00606    0.13588    0.76864
 19 Ti   -0.00992   -0.09514   -0.67058
 20 Ti   -0.03139   -0.95851   -1.78265
 21 O    -0.32227    0.15157    0.33490
 22 O     0.31090    0.15255    0.34661
 23 O    -0.00506    0.29872    0.18968
 24 O     0.00002    0.00060    1.95775
 25 Ti   -0.00000    0.00175   -3.01281
 26 Ti    0.00014   -0.00006    3.29158
 27 O    -2.35923    0.00064   -1.02940
 28 O     2.35889    0.00068   -1.02938
 29 O    -0.00131    0.00126    0.68144
 30 O    -0.00020    0.00579   -1.93774
 31 Ti    0.00253    0.01236    2.38002
 32 Ti   -0.00098   -0.04989   -0.41626
 33 O    -0.71215   -0.00536   -0.05349
 34 O     0.70554   -0.00719   -0.06189
 35 O    -0.01730    0.01336   -1.19682
 36 O    -0.00408    0.02784    0.30003
 37 Ti    0.00332    0.08970   -0.49378
 38 Ti   -0.00159    0.00550   -0.57391
 39 O    -0.04183    0.00925    0.09430
 40 O     0.05123   -0.00380    0.09825
 41 O    -0.00273    0.02437    0.46146
 42 O    -0.00710    0.01786    0.80012
 43 Ti    0.03471   -0.49052   -0.92655
 44 Ti    0.00887   -0.05974   -2.76381
 45 O    -0.63523    0.93101    0.71385
 46 O     0.61855    0.88664    0.62942
 47 O     0.00991   -0.03089    0.65680
 48 O     0.00002    0.00017    1.96075
 49 Ti   -0.00007   -0.00183   -3.01558
 50 Ti    0.00012    0.00179    3.29241
 51 O    -2.35953   -0.00021   -1.02941
 52 O     2.35918   -0.00019   -1.02933
 53 O    -0.00149    0.01231    0.69667
 54 O    -0.00032   -0.00134   -1.93668
 55 Ti    0.00393   -0.02266    2.36733
 56 Ti   -0.00096   -0.04607   -0.49027
 57 O    -0.71622    0.01620   -0.03354
 58 O     0.70790    0.01451   -0.04604
 59 O    -0.01267    0.04154   -1.21548
 60 O     0.00531    0.02759    0.25405
 61 Ti   -0.00619   -0.11570   -0.44916
 62 Ti    0.00131    0.02830   -0.50000
 63 O     0.00518   -0.01351    0.08170
 64 O    -0.01397   -0.00702    0.08421
 65 O     0.01530   -0.02531    0.89631
 66 O    -0.00189   -0.05731    0.76497
 67 Ti   -0.00702    0.46818   -0.91602
 68 Ti    0.01843    0.87312   -1.09932
 69 O    -0.78243   -1.12900    0.75089
 70 O     0.75761   -1.11561    0.77015
 71 O     0.02156   -0.24797    0.13406
 72 O     0.00401    0.32873   -0.40524
 73 N    -0.00035    0.13231    0.67502
 74 O    -0.12053   -0.25290    0.84579
 75 N     0.12311    0.23043   -0.20688

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.849604    2.474292   25.557286    ( 0.0000,  0.0000,  0.0000)
  73 N      2.913805    3.328695   26.304486    ( 0.0000,  0.0000,  0.0000)
  74 O      3.257544    4.917808   24.853668    ( 0.0000,  0.0000,  0.0000)
  75 N      3.205183    4.254685   23.871682    ( 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  17:33:24  -2.34   +inf  -620.597836    3      1      
iter:   2  17:36:52  -2.75  -2.78  -620.449807    3      1      
iter:   3  17:40:19  -3.20  -2.61  -620.469767    3      1      
