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

User:   hao@node251.cluster
Date:   Fri Jan 14 13:31:18 2022
Arch:   x86_64
Pid:    196906
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

Input parameters:
  h: 0.18
  kpts: [3 3 1]
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

O-setup:
  name: Oxygen
  id: 08071ca1eed670e7821b24b7eb4d558c
  Z: 8
  valence: 6
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz
  cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -24.041   0.688
    2p(4.00)    -8.984   0.598
    *s           3.170   0.688
    *p          18.228   0.598
    *d           0.000   0.619

  Using partial waves for O as LCAO basis

Ti-setup:
  name: Titanium
  id: 1b6312fe6618ebc651a5d1ca323325ce
  Z: 22
  valence: 12
  core: 10
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/Ti.RPBE.gz
  cutoffs: 1.22(comp), 2.23(filt), 1.02(core), lmax=2
  valence states:
                energy  radius
    3s(2.00)   -62.726   1.270
    4s(2.00)    -4.420   1.270
    3p(6.00)   -38.898   1.058
    4p(0.00)    -1.472   1.058
    3d(2.00)    -4.207   1.058
    *d          23.004   1.058

  Using partial waves for Ti as LCAO basis

N-setup:
  name: Nitrogen
  id: ee8436d228dc42b9589ef0e60c8ce05c
  Z: 7
  valence: 5
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/N.RPBE.gz
  cutoffs: 0.58(comp), 1.11(filt), 0.96(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -18.658   0.603
    2p(3.00)    -7.050   0.529
    *s           8.553   0.603
    *p          20.161   0.529
    *d           0.000   0.577

  Using partial waves for N as LCAO basis

Reference energy: -660564.172200

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

Convergence criteria:
  Maximum total energy change: 0.0005 eV / electron
  Maximum integral of absolute density change: 0.0001 electrons
  Maximum integral of absolute eigenstate change: 4e-08 eV^2
  Maximum number of iterations: 333

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

9 k-points: 3 x 3 x 1 Monkhorst-Pack grid
5 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/9
   1:     0.00000000    0.33333333    0.00000000          2/9
   2:     0.33333333   -0.33333333    0.00000000          2/9
   3:     0.33333333    0.00000000    0.00000000          2/9
   4:     0.33333333    0.33333333    0.00000000          2/9

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Eigensolver
   Davidson(niter=2, smin=None, normalize=True) 

Densities:
  Coarse grid: 36*48*180 grid
  Fine grid: 72*96*360 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 72*96*360 grid
  Using the RPBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    6*3+1=19 point O(h^6) finite-difference Laplacian stencil;
    FFT axes: [0, 1];
    FST axes: [2].
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 104.07 MiB
  Calculator: 672.44 MiB
    Density: 17.56 MiB
      Arrays: 3.77 MiB
      Localized functions: 12.34 MiB
      Mixer: 1.45 MiB
    Hamiltonian: 3.37 MiB
      Arrays: 2.47 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.91 MiB
    Wavefunctions: 651.51 MiB
      Arrays psit_nG: 522.07 MiB
      Eigensolver: 125.65 MiB
      Projections: 1.88 MiB
      Projectors: 1.91 MiB

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

Number of atoms: 75
Number of atomic orbitals: 516
Number of bands in calculation: 360
Bands to converge: occupied states only
Number of valence electrons: 592

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.079905    3.584100   26.376833    ( 0.0000,  0.0000,  0.0000)
  73 N      3.348009    4.211317   25.461411    ( 0.0000,  0.0000,  0.0000)
  74 O      3.105610    4.766843   24.327296    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:35:22  +0.73   +inf  -734.949839    7      1      
iter:   2  13:38:25  -0.13  -0.89  -694.664902    3      1      
iter:   3  13:41:28  +0.88  -0.93  -637.439778    36     1      
iter:   4  13:44:32  +0.29  -1.17  -617.107697    35     1      
iter:   5  13:47:36  -0.18  -1.31  -619.437333    5      1      
iter:   6  13:50:40  +0.03  -1.29  -650.426126    6      1      
iter:   7  13:53:44  -0.01  -1.15  -823.444530    35     1      
iter:   8  13:56:48  -0.36  -0.82  -623.728346    5      1      
iter:   9  13:59:50  -0.37  -1.31  -619.258847    10     1      
iter:  10  14:02:53  -0.94  -1.47  -628.530870    6      1      
iter:  11  14:05:57  -0.77  -1.58  -624.143519    8      1      
iter:  12  14:09:01  -0.16  -1.77  -619.163242    34     1      
iter:  13  14:12:02  -0.84  -1.70  -615.767816    35     1      
iter:  14  14:15:05  -0.92  -1.91  -615.456657    5      1      
iter:  15  14:18:09  -1.17  -2.01  -615.187909    4      1      
iter:  16  14:21:13  -1.43  -2.06  -615.435326    4      1      
iter:  17  14:24:16  -1.34  -2.07  -615.208231    4      1      
iter:  18  14:27:19  -1.57  -2.10  -615.371698    3      1      
iter:  19  14:30:22  -1.90  -2.11  -615.277641    3      1      
iter:  20  14:33:24  -1.94  -2.13  -615.195876    3      1      
iter:  21  14:36:27  -2.11  -2.17  -615.173853    3      1      
iter:  22  14:39:29  -2.25  -2.25  -615.216675    3      1      
iter:  23  14:42:32  -2.53  -2.27  -615.190762    3      1      
iter:  24  14:45:34  -2.37  -2.28  -615.293451    3      1      
iter:  25  14:48:35  -2.43  -2.35  -615.389406    3      1      
iter:  26  14:51:36  -2.99  -2.60  -615.343707    3      1      
iter:  27  14:54:37  -2.60  -2.70  -615.169198    3      1      
iter:  28  14:57:38  -2.73  -2.84  -615.233526    3      1      
iter:  29  15:00:40  -3.01  -3.10  -615.301897    3      1      
iter:  30  15:03:41  -3.43  -3.00  -615.282994    2      1      
iter:  31  15:06:43  -3.37  -3.08  -615.241308    3      1      
iter:  32  15:09:44  -3.50  -3.25  -615.232529    2      1      
iter:  33  15:12:47  -3.44  -3.43  -615.213414    3      1      
iter:  34  15:15:48  -3.47  -3.45  -615.225679    2      1      
iter:  35  15:18:50  -3.61  -3.54  -615.224366    2      1      
iter:  36  15:21:53  -3.61  -3.63  -615.223744    3      1      
iter:  37  15:24:54  -3.71  -3.92  -615.222175    2      1      
iter:  38  15:27:55  -3.70  -3.95  -615.224184    2      1      
iter:  39  15:30:56  -3.80  -4.06  -615.223550    2      1      
iter:  40  15:33:57  -3.90  -4.26  -615.222841    2      1      
iter:  41  15:36:58  -3.94  -4.28  -615.223303    2      1      
iter:  42  15:40:00  -4.02  -4.31  -615.223917    2      1      
iter:  43  15:43:01  -4.15  -4.35  -615.224173    2      1      
iter:  44  15:46:03  -4.20  -4.35  -615.223887    2      1      
iter:  45  15:49:04  -4.23  -4.33  -615.222104    2      1      
iter:  46  15:52:05  -4.37  -4.33  -615.222956    2      1      
iter:  47  15:55:07  -4.46  -4.40  -615.223290    2      1      
iter:  48  15:58:08  -4.55  -4.50  -615.222994    2      1      
iter:  49  16:01:16  -4.62  -4.45  -615.224051    2      1      
iter:  50  16:04:18  -4.72  -4.53  -615.224064    2      1      
iter:  51  16:07:19  -4.83  -4.56  -615.224295    2      1      
iter:  52  16:10:20  -4.99  -4.62  -615.224664    2      1      
iter:  53  16:13:26  -5.09  -4.79  -615.224318    2      1      
iter:  54  16:16:28  -5.19  -4.88  -615.224470    2      1      
iter:  55  16:19:29  -5.29  -4.91  -615.224458    2      1      
iter:  56  16:22:31  -5.41  -5.01  -615.224600    2      1      
iter:  57  16:25:32  -5.50  -5.04  -615.224426    2      1      
iter:  58  16:28:33  -5.62  -5.09  -615.224450    2      1      
iter:  59  16:31:34  -5.71  -5.09  -615.224528    2      1      
iter:  60  16:34:35  -5.82  -5.11  -615.224523    2      1      
iter:  61  16:37:36  -5.95  -5.18  -615.224567    2      1      
iter:  62  16:40:37  -6.07  -5.34  -615.224440    2      1      
iter:  63  16:43:38  -6.19  -5.41  -615.224542    2      1      
iter:  64  16:46:40  -6.29  -5.52  -615.224510    1      1      
iter:  65  16:49:42  -6.37  -5.68  -615.224519    1      1      
iter:  66  16:52:43  -6.43  -5.74  -615.224516    1      1      
iter:  67  16:55:45  -6.60  -5.78  -615.224516    1      1      
iter:  68  16:58:46  -6.72  -5.81  -615.224510    2      1      
iter:  69  17:01:49  -6.80  -5.97  -615.224518    2      1      
iter:  70  17:04:51  -6.91  -6.14  -615.224510    2      1      
iter:  71  17:07:52  -7.03  -6.30  -615.224522    1      1      
iter:  72  17:10:54  -7.08  -6.34  -615.224515    1      1      
iter:  73  17:13:55  -7.25  -6.36  -615.224517    2      1      
iter:  74  17:16:56  -7.33  -6.64  -615.224515    1      1      
iter:  75  17:19:57  -7.42  -6.69  -615.224518    1      1      

Converged after 75 iterations.

Dipole moment: (-48.250278, -51.059921, 1.212337) |e|*Ang

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

Kinetic:       +647.769184
Potential:     -806.329052
External:        +0.000000
XC:            -488.208243
Entropy (-ST):   -0.290845
Local:          +31.689016
--------------------------
Free energy:   -615.369941
Extrapolated:  -615.224518

Fermi level: -5.60471

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.81697    0.19846
  0   295     -5.79080    0.19231
  0   296     -5.45016    0.03905
  0   297     -5.26380    0.00711

  1   294     -5.86768    0.41456
  1   295     -5.82002    0.39820
  1   296     -5.44084    0.07229
  1   297     -5.24267    0.01159



Forces in eV/Ang:
  0 O    -0.00005    0.00199    2.00064
  1 Ti   -0.00011    0.00552   -3.11094
  2 Ti    0.00011   -0.00178    3.26199
  3 O    -2.38012   -0.00035   -1.02098
  4 O     2.37989   -0.00037   -1.02093
  5 O    -0.00017   -0.00270    0.79982
  6 O    -0.00036    0.00635   -1.87813
  7 Ti    0.00314    0.00348    2.32116
  8 Ti   -0.00174    0.07334   -0.75344
  9 O    -0.74240    0.00314   -0.02390
 10 O     0.73666    0.00992   -0.03510
 11 O    -0.01059    0.03038   -1.05676
 12 O    -0.00233   -0.05872    0.61606
 13 Ti   -0.00069    0.00224   -0.98696
 14 Ti    0.00028   -0.06567   -1.07103
 15 O    -0.02840   -0.02612    0.21596
 16 O     0.03489   -0.01442    0.20378
 17 O     0.00846    0.05450    1.37350
 18 O     0.01177    0.12687    1.22079
 19 Ti    0.00151   -0.04432   -1.04169
 20 Ti   -0.00903   -1.49054   -1.79804
 21 O    -0.29893    0.05467    0.22893
 22 O     0.30090    0.06408    0.20848
 23 O    -0.01069    0.41697    0.29980
 24 O     0.00001    0.00212    2.00134
 25 Ti    0.00000   -0.01194   -3.10398
 26 Ti    0.00014   -0.00030    3.25842
 27 O    -2.37920    0.00149   -1.02012
 28 O     2.37897    0.00153   -1.02012
 29 O    -0.00072    0.00867    0.82701
 30 O    -0.00036    0.00450   -1.87464
 31 Ti    0.00197    0.00294    2.33611
 32 Ti   -0.00344   -0.02773   -0.79372
 33 O    -0.78567    0.03215    0.00841
 34 O     0.78228    0.02913    0.00164
 35 O    -0.01160    0.04080   -1.03426
 36 O     0.00004   -0.01257    0.72846
 37 Ti   -0.00219    0.06869   -1.01450
 38 Ti    0.00143    0.01642   -1.16075
 39 O     0.01822   -0.00605    0.19843
 40 O    -0.00549   -0.00347    0.19708
 41 O    -0.00809   -0.01945    1.03112
 42 O    -0.00200   -0.04247    1.31904
 43 Ti    0.00922   -0.53065   -1.26203
 44 Ti   -0.04307    0.14704   -2.15177
 45 O    -0.90779    1.52473    1.03168
 46 O     0.93007    1.53243    0.98104
 47 O    -0.01619   -0.01525    0.79233
 48 O     0.00006   -0.00183    2.00241
 49 Ti   -0.00015    0.00407   -3.11054
 50 Ti    0.00014    0.00277    3.26136
 51 O    -2.37872   -0.00096   -1.01990
 52 O     2.37847   -0.00093   -1.01979
 53 O    -0.00131    0.01311    0.82355
 54 O    -0.00042   -0.00306   -1.87746
 55 Ti    0.00536   -0.00042    2.33551
 56 Ti   -0.00403   -0.04525   -0.78225
 57 O    -0.79310    0.02324    0.02010
 58 O     0.78657    0.02033    0.00567
 59 O    -0.00863    0.04794   -1.06070
 60 O     0.00381    0.03303    0.60575
 61 Ti   -0.00869   -0.05619   -1.02128
 62 Ti   -0.00611    0.05982   -1.07325
 63 O     0.00181   -0.02683    0.20398
 64 O     0.00432   -0.01019    0.19148
 65 O     0.00903   -0.04181    1.35512
 66 O     0.00208   -0.17738    1.21025
 67 Ti   -0.00458    0.66091   -1.20227
 68 Ti    0.02665    1.36631   -1.49152
 69 O    -0.95670   -1.60398    0.93601
 70 O     0.96303   -1.63230    0.94239
 71 O     0.00527   -0.42285    0.22721
 72 N     0.72140    0.12877    0.21445
 73 N    -1.69191    0.45455   -2.44781
 74 O     1.04336   -0.68056    1.39768

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.075584    3.582442   26.385151    ( 0.0000,  0.0000,  0.0000)
  73 N      3.346646    4.211957   25.458604    ( 0.0000,  0.0000,  0.0000)
  74 O      3.120338    4.758828   24.324233    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:47:06  -2.60   +inf  -615.227965    4      1      
iter:   2  17:50:06  -2.84  -2.75  -615.441923    3      1      
iter:   3  17:53:07  -3.49  -2.91  -615.285639    3      1      
iter:   4  17:56:07  -3.42  -3.28  -615.198479    3      1      
iter:   5  17:59:08  -3.97  -3.08  -615.289383    3      1      
iter:   6  18:02:10  -3.81  -3.30  -615.258573    3      1      
iter:   7  18:05:10  -4.20  -3.61  -615.270326    3      1      
iter:   8  18:08:11  -4.30  -3.50  -615.254726    2      1      
iter:   9  18:11:12  -4.25  -3.78  -615.231979    3      1      
iter:  10  18:14:13  -4.85  -3.85  -615.246219    2      1      
iter:  11  18:17:13  -5.23  -4.14  -615.242152    2      1      
iter:  12  18:20:15  -5.50  -4.42  -615.242816    2      1      
iter:  13  18:23:18  -5.61  -4.54  -615.242350    2      1      
iter:  14  18:26:20  -5.89  -4.72  -615.242240    2      1      
iter:  15  18:29:22  -6.22  -4.81  -615.242302    2      1      
iter:  16  18:32:23  -6.66  -4.85  -615.242702    2      1      
iter:  17  18:35:24  -6.62  -5.02  -615.242181    2      1      
iter:  18  18:38:28  -7.10  -5.10  -615.242531    2      1      
iter:  19  18:41:29  -7.20  -5.29  -615.242281    2      1      
iter:  20  18:44:31  -7.48  -5.41  -615.242409    2      1      

Converged after 20 iterations.

Dipole moment: (-48.253488, -51.055960, 1.203287) |e|*Ang

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

Kinetic:       +646.651837
Potential:     -805.424694
External:        +0.000000
XC:            -488.011052
Entropy (-ST):   -0.291078
Local:          +31.687039
--------------------------
Free energy:   -615.387948
Extrapolated:  -615.242409

Fermi level: -5.61317

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.82537    0.19845
  0   295     -5.79946    0.19236
  0   296     -5.45873    0.03909
  0   297     -5.27120    0.00704

  1   294     -5.87605    0.41453
  1   295     -5.82855    0.39823
  1   296     -5.44911    0.07217
  1   297     -5.25028    0.01149



Forces in eV/Ang:
  0 O    -0.00005    0.00198    2.00070
  1 Ti   -0.00011    0.00552   -3.11059
  2 Ti    0.00011   -0.00178    3.26166
  3 O    -2.38033   -0.00036   -1.02087
  4 O     2.38010   -0.00037   -1.02082
  5 O    -0.00017   -0.00269    0.80038
  6 O    -0.00036    0.00635   -1.87754
  7 Ti    0.00314    0.00348    2.32099
  8 Ti   -0.00174    0.07338   -0.75357
  9 O    -0.74242    0.00313   -0.02363
 10 O     0.73667    0.00991   -0.03483
 11 O    -0.01059    0.03039   -1.05618
 12 O    -0.00234   -0.05883    0.61676
 13 Ti   -0.00069    0.00245   -0.98741
 14 Ti    0.00027   -0.06555   -1.07170
 15 O    -0.02850   -0.02616    0.21635
 16 O     0.03499   -0.01446    0.20416
 17 O     0.00842    0.05450    1.37413
 18 O     0.01179    0.12693    1.22178
 19 Ti    0.00137   -0.04288   -1.04178
 20 Ti   -0.00932   -1.48946   -1.79739
 21 O    -0.29903    0.05412    0.22939
 22 O     0.30091    0.06349    0.20899
 23 O    -0.01071    0.41739    0.29900
 24 O    -0.00000    0.00212    2.00144
 25 Ti    0.00000   -0.01196   -3.10362
 26 Ti    0.00014   -0.00030    3.25811
 27 O    -2.37941    0.00150   -1.02000
 28 O     2.37918    0.00153   -1.02000
 29 O    -0.00072    0.00867    0.82752
 30 O    -0.00036    0.00450   -1.87405
 31 Ti    0.00197    0.00298    2.33597
 32 Ti   -0.00343   -0.02774   -0.79378
 33 O    -0.78568    0.03216    0.00869
 34 O     0.78229    0.02913    0.00192
 35 O    -0.01160    0.04081   -1.03367
 36 O     0.00004   -0.01253    0.72905
 37 Ti   -0.00218    0.06900   -1.01459
 38 Ti    0.00141    0.01634   -1.16164
 39 O     0.01804   -0.00607    0.19877
 40 O    -0.00531   -0.00351    0.19741
 41 O    -0.00814   -0.01945    1.03070
 42 O    -0.00203   -0.04222    1.32027
 43 Ti    0.00882   -0.53283   -1.26239
 44 Ti   -0.03843    0.13582   -2.17821
 45 O    -0.90858    1.52613    1.03135
 46 O     0.92948    1.53128    0.98260
 47 O    -0.01481   -0.01437    0.79490
 48 O     0.00007   -0.00183    2.00247
 49 Ti   -0.00015    0.00409   -3.11018
 50 Ti    0.00014    0.00277    3.26103
 51 O    -2.37893   -0.00096   -1.01978
 52 O     2.37868   -0.00093   -1.01967
 53 O    -0.00131    0.01309    0.82410
 54 O    -0.00042   -0.00307   -1.87687
 55 Ti    0.00536   -0.00046    2.33535
 56 Ti   -0.00403   -0.04528   -0.78239
 57 O    -0.79310    0.02323    0.02037
 58 O     0.78658    0.02033    0.00594
 59 O    -0.00863    0.04794   -1.06011
 60 O     0.00381    0.03307    0.60643
 61 Ti   -0.00866   -0.05679   -1.02138
 62 Ti   -0.00612    0.05980   -1.07410
 63 O     0.00166   -0.02677    0.20433
 64 O     0.00448   -0.01013    0.19181
 65 O     0.00899   -0.04174    1.35619
 66 O     0.00215   -0.17767    1.21133
 67 Ti   -0.00637    0.66163   -1.20396
 68 Ti    0.02768    1.36750   -1.49386
 69 O    -0.95533   -1.60179    0.93894
 70 O     0.96380   -1.63285    0.94555
 71 O     0.00530   -0.42396    0.22827
 72 N     0.91746    0.71217   -0.66180
 73 N    -1.84226   -0.19142   -1.48743
 74 O     1.01199   -0.64066    1.35645

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.073363    3.584745   26.387466    ( 0.0000,  0.0000,  0.0000)
  73 N      3.343036    4.208749   25.459828    ( 0.0000,  0.0000,  0.0000)
  74 O      3.134619    4.750980   24.322445    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:11:18  -3.00   +inf  -615.353601    3      1      
iter:   2  19:14:18  -3.49  -3.12  -615.228769    3      1      
iter:   3  19:17:18  -3.93  -3.22  -615.287975    3      1      
iter:   4  19:20:19  -3.84  -3.53  -615.245628    3      1      
iter:   5  19:23:20  -4.30  -3.51  -615.281309    3      1      
iter:   6  19:26:20  -4.55  -3.65  -615.275236    3      1      
iter:   7  19:29:21  -4.77  -3.78  -615.260693    3      1      
iter:   8  19:32:21  -5.29  -4.18  -615.262872    2      1      
iter:   9  19:35:22  -5.39  -4.32  -615.262465    3      1      
iter:  10  19:38:22  -5.74  -4.46  -615.261653    2      1      
iter:  11  19:41:24  -6.09  -4.54  -615.261886    2      1      
iter:  12  19:44:24  -6.35  -4.65  -615.262465    2      1      
iter:  13  19:47:26  -6.34  -4.87  -615.262425    2      1      
iter:  14  19:50:27  -6.74  -5.03  -615.262341    2      1      
iter:  15  19:53:29  -7.07  -5.08  -615.262441    2      1      
iter:  16  19:56:29  -7.19  -5.25  -615.262122    2      1      
iter:  17  19:59:30  -7.36  -5.25  -615.262342    2      1      
iter:  18  20:02:30  -7.71  -5.39  -615.262358    2      1      

Converged after 18 iterations.

Dipole moment: (-48.254772, -51.056430, 1.227546) |e|*Ang

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

Kinetic:       +647.064272
Potential:     -805.741135
External:        +0.000000
XC:            -488.128846
Entropy (-ST):   -0.290187
Local:          +31.688445
--------------------------
Free energy:   -615.407452
Extrapolated:  -615.262358

Fermi level: -5.59021

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.80300    0.19857
  0   295     -5.77771    0.19267
  0   296     -5.43543    0.03898
  0   297     -5.24726    0.00697

  1   294     -5.85353    0.41465
  1   295     -5.80647    0.39860
  1   296     -5.42517    0.07158
  1   297     -5.22688    0.01144



Forces in eV/Ang:
  0 O    -0.00005    0.00199    2.00083
  1 Ti   -0.00011    0.00552   -3.11203
  2 Ti    0.00011   -0.00178    3.26214
  3 O    -2.38046   -0.00035   -1.02081
  4 O     2.38023   -0.00037   -1.02075
  5 O    -0.00017   -0.00268    0.80080
  6 O    -0.00036    0.00635   -1.87733
  7 Ti    0.00314    0.00349    2.32034
  8 Ti   -0.00174    0.07333   -0.75674
  9 O    -0.74268    0.00314   -0.02344
 10 O     0.73694    0.00992   -0.03464
 11 O    -0.01059    0.03039   -1.05488
 12 O    -0.00235   -0.05932    0.61888
 13 Ti   -0.00069    0.00257   -0.99128
 14 Ti    0.00027   -0.06549   -1.07776
 15 O    -0.02906   -0.02620    0.21712
 16 O     0.03557   -0.01449    0.20492
 17 O     0.00831    0.05403    1.37741
 18 O     0.01187    0.12686    1.22692
 19 Ti    0.00129   -0.04289   -1.04928
 20 Ti   -0.00867   -1.48602   -1.80300
 21 O    -0.29773    0.05399    0.23091
 22 O     0.29958    0.06330    0.21054
 23 O    -0.01060    0.41753    0.30407
 24 O     0.00001    0.00212    2.00155
 25 Ti    0.00000   -0.01200   -3.10506
 26 Ti    0.00013   -0.00030    3.25858
 27 O    -2.37954    0.00150   -1.01994
 28 O     2.37931    0.00153   -1.01994
 29 O    -0.00072    0.00866    0.82792
 30 O    -0.00036    0.00450   -1.87383
 31 Ti    0.00197    0.00291    2.33527
 32 Ti   -0.00344   -0.02774   -0.79687
 33 O    -0.78594    0.03215    0.00886
 34 O     0.78255    0.02912    0.00209
 35 O    -0.01161    0.04083   -1.03235
 36 O     0.00004   -0.01247    0.73084
 37 Ti   -0.00216    0.07063   -1.01705
 38 Ti    0.00141    0.01642   -1.16758
 39 O     0.01744   -0.00619    0.19947
 40 O    -0.00470   -0.00363    0.19805
 41 O    -0.00832   -0.01941    1.02991
 42 O    -0.00202   -0.04224    1.32569
 43 Ti    0.00748   -0.53409   -1.27127
 44 Ti   -0.03430    0.12475   -2.21283
 45 O    -0.90549    1.52351    1.03093
 46 O     0.92715    1.52915    0.98457
 47 O    -0.01263   -0.01412    0.80202
 48 O     0.00006   -0.00184    2.00260
 49 Ti   -0.00015    0.00412   -3.11162
 50 Ti    0.00014    0.00277    3.26152
 51 O    -2.37906   -0.00097   -1.01972
 52 O     2.37881   -0.00093   -1.01961
 53 O    -0.00131    0.01309    0.82451
 54 O    -0.00042   -0.00307   -1.87666
 55 Ti    0.00536   -0.00040    2.33466
 56 Ti   -0.00402   -0.04525   -0.78551
 57 O    -0.79335    0.02324    0.02055
 58 O     0.78683    0.02033    0.00612
 59 O    -0.00863    0.04798   -1.05882
 60 O     0.00380    0.03354    0.60850
 61 Ti   -0.00868   -0.05846   -1.02386
 62 Ti   -0.00611    0.05980   -1.08013
 63 O     0.00106   -0.02667    0.20507
 64 O     0.00510   -0.01005    0.19251
 65 O     0.00893   -0.04128    1.35978
 66 O     0.00217   -0.17787    1.21655
 67 Ti   -0.00689    0.66301   -1.21312
 68 Ti    0.02766    1.36512   -1.50073
 69 O    -0.95274   -1.59921    0.94137
 70 O     0.96220   -1.63049    0.94865
 71 O     0.00537   -0.42407    0.23300
 72 N     0.86227    0.61023   -0.51190
 73 N    -1.76472   -0.09728   -1.66848
 74 O     0.91791   -0.63828    1.43521

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.068270    3.593116   26.390108    ( 0.0000,  0.0000,  0.0000)
  73 N      3.333817    4.197404   25.465022    ( 0.0000,  0.0000,  0.0000)
  74 O      3.168865    4.730443   24.320115    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:27:38  -2.19   +inf  -615.653345    4      1      
iter:   2  20:30:38  -2.83  -2.78  -615.383842    3      1      
iter:   3  20:33:39  -3.16  -3.04  -615.364173    4      1      
iter:   4  20:36:40  -2.79  -3.21  -615.256796    5      1      
iter:   5  20:39:40  -3.25  -2.91  -615.389185    3      1      
iter:   6  20:42:41  -3.78  -3.15  -615.341413    3      1      
iter:   7  20:45:42  -3.57  -3.35  -615.276679    4      1      
iter:   8  20:48:43  -4.21  -3.27  -615.299013    3      1      
iter:   9  20:51:43  -4.67  -3.59  -615.300517    2      1      
iter:  10  20:54:43  -4.70  -3.74  -615.298917    3      1      
iter:  11  20:57:44  -4.61  -3.84  -615.302078    2      1      
iter:  12  21:00:44  -5.00  -3.99  -615.306053    2      1      
iter:  13  21:03:45  -5.26  -4.11  -615.301676    3      1      
iter:  14  21:06:45  -5.62  -4.33  -615.303174    2      1      
iter:  15  21:09:46  -5.79  -4.42  -615.302011    2      1      
iter:  16  21:12:47  -6.13  -4.50  -615.302745    2      1      
iter:  17  21:15:47  -6.16  -4.62  -615.303208    2      1      
iter:  18  21:18:47  -6.47  -4.71  -615.303061    2      1      
iter:  19  21:21:48  -6.67  -4.90  -615.302513    2      1      
iter:  20  21:24:49  -7.20  -5.07  -615.302865    2      1      
iter:  21  21:27:51  -7.37  -5.16  -615.302677    2      1      
iter:  22  21:30:52  -7.40  -5.35  -615.302661    2      1      
iter:  23  21:33:48  -7.52  -5.41  -615.302640    2      1      

Converged after 23 iterations.

Dipole moment: (-48.256953, -51.060084, 1.303989) |e|*Ang

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

Kinetic:       +648.961676
Potential:     -807.214066
External:        +0.000000
XC:            -488.597835
Entropy (-ST):   -0.287917
Local:          +31.691543
--------------------------
Free energy:   -615.446598
Extrapolated:  -615.302640

Fermi level: -5.51854

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.73289    0.19890
  0   295     -5.70974    0.19361
  0   296     -5.36277    0.03866
  0   297     -5.17392    0.00686

  1   294     -5.78291    0.41495
  1   295     -5.73738    0.39965
  1   296     -5.35070    0.06991
  1   297     -5.15510    0.01143



Forces in eV/Ang:
  0 O    -0.00005    0.00201    2.00100
  1 Ti   -0.00011    0.00553   -3.11418
  2 Ti    0.00011   -0.00179    3.26316
  3 O    -2.38185   -0.00036   -1.02104
  4 O     2.38162   -0.00037   -1.02099
  5 O    -0.00017   -0.00265    0.80294
  6 O    -0.00036    0.00636   -1.87544
  7 Ti    0.00314    0.00351    2.31787
  8 Ti   -0.00173    0.07327   -0.76463
  9 O    -0.74343    0.00315   -0.02239
 10 O     0.73770    0.00993   -0.03359
 11 O    -0.01060    0.03043   -1.05019
 12 O    -0.00237   -0.06060    0.62612
 13 Ti   -0.00065    0.00292   -1.00069
 14 Ti    0.00022   -0.06517   -1.09325
 15 O    -0.03068   -0.02629    0.22030
 16 O     0.03718   -0.01457    0.20811
 17 O     0.00812    0.05277    1.38680
 18 O     0.01207    0.12658    1.24192
 19 Ti    0.00126   -0.04310   -1.06992
 20 Ti   -0.00638   -1.47774   -1.81920
 21 O    -0.29424    0.05377    0.23622
 22 O     0.29587    0.06285    0.21612
 23 O    -0.01001    0.41687    0.31697
 24 O     0.00001    0.00212    2.00176
 25 Ti    0.00000   -0.01209   -3.10723
 26 Ti    0.00013   -0.00030    3.25958
 27 O    -2.38092    0.00150   -1.02017
 28 O     2.38069    0.00154   -1.02017
 29 O    -0.00072    0.00866    0.82994
 30 O    -0.00036    0.00450   -1.87193
 31 Ti    0.00197    0.00282    2.33274
 32 Ti   -0.00342   -0.02778   -0.80452
 33 O    -0.78665    0.03214    0.00988
 34 O     0.78326    0.02912    0.00311
 35 O    -0.01162    0.04090   -1.02758
 36 O     0.00004   -0.01229    0.73729
 37 Ti   -0.00205    0.07483   -1.02304
 38 Ti    0.00138    0.01651   -1.18286
 39 O     0.01565   -0.00654    0.20235
 40 O    -0.00291   -0.00399    0.20086
 41 O    -0.00848   -0.01926    1.02894
 42 O    -0.00194   -0.04238    1.34085
 43 Ti    0.00426   -0.53730   -1.29708
 44 Ti   -0.02333    0.09971   -2.29424
 45 O    -0.89700    1.51534    1.02886
 46 O     0.92033    1.52406    0.99032
 47 O    -0.00638   -0.01332    0.81976
 48 O     0.00006   -0.00185    2.00276
 49 Ti   -0.00015    0.00422   -3.11380
 50 Ti    0.00014    0.00278    3.26252
 51 O    -2.38044   -0.00097   -1.01996
 52 O     2.38018   -0.00094   -1.01985
 53 O    -0.00131    0.01305    0.82662
 54 O    -0.00042   -0.00308   -1.87478
 55 Ti    0.00536   -0.00034    2.33212
 56 Ti   -0.00401   -0.04523   -0.79328
 57 O    -0.79405    0.02323    0.02157
 58 O     0.78754    0.02032    0.00714
 59 O    -0.00864    0.04806   -1.05415
 60 O     0.00377    0.03469    0.61561
 61 Ti   -0.00868   -0.06279   -1.03009
 62 Ti   -0.00611    0.05973   -1.09564
 63 O    -0.00073   -0.02639    0.20798
 64 O     0.00688   -0.00980    0.19540
 65 O     0.00890   -0.04006    1.36975
 66 O     0.00214   -0.17825    1.23163
 67 Ti   -0.00682    0.66691   -1.23777
 68 Ti    0.02712    1.35937   -1.51799
 69 O    -0.94665   -1.59284    0.94726
 70 O     0.95667   -1.62336    0.95733
 71 O     0.00571   -0.42357    0.24490
 72 N     0.58027   -0.09186    0.51125
 73 N    -1.45569    0.60854   -2.79346
 74 O     0.86195   -0.59518    1.56355

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.059987    3.596533   26.400461    ( 0.0000,  0.0000,  0.0000)
  73 N      3.328473    4.189994   25.464329    ( 0.0000,  0.0000,  0.0000)
  74 O      3.202917    4.709642   24.317328    ( 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  21:47:26  -2.28   +inf  -615.421541    3      1      
iter:   2  21:50:26  -2.94  -3.12  -615.311650    3      1      
iter:   3  21:53:26  -3.31  -3.14  -615.370889    3      1      
iter:   4  21:56:26  -3.24  -3.42  -615.328843    3      1      
iter:   5  21:59:28  -3.96  -3.55  -615.370808    2      1      
iter:   6  22:02:28  -4.26  -3.47  -615.368335    2      1      
iter:   7  22:05:30  -4.19  -3.50  -615.333115    2      1      
iter:   8  22:08:31  -4.78  -3.83  -615.344563    2      1      
iter:   9  22:11:32  -5.05  -4.14  -615.341852    2      1      
iter:  10  22:14:32  -5.31  -4.28  -615.341971    2      1      
iter:  11  22:17:32  -5.64  -4.53  -615.341227    2      1      
iter:  12  22:20:33  -6.02  -4.60  -615.341311    2      1      
iter:  13  22:23:33  -6.38  -4.73  -615.341158    2      1      
iter:  14  22:26:33  -6.56  -4.78  -615.341601    2      1      
iter:  15  22:29:34  -6.84  -5.00  -615.341379    2      1      
iter:  16  22:32:34  -6.99  -5.11  -615.341547    2      1      
iter:  17  22:35:34  -7.44  -5.30  -615.341452    2      1      

Converged after 17 iterations.

Dipole moment: (-48.260776, -51.058348, 1.332674) |e|*Ang

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

Kinetic:       +648.762586
Potential:     -807.016523
External:        +0.000000
XC:            -488.633498
Entropy (-ST):   -0.287112
Local:          +31.689540
--------------------------
Free energy:   -615.485008
Extrapolated:  -615.341452

Fermi level: -5.49158

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.70686    0.19910
  0   295     -5.68525    0.19422
  0   296     -5.33492    0.03838
  0   297     -5.14582    0.00679

  1   294     -5.75645    0.41508
  1   295     -5.71207    0.40031
  1   296     -5.32147    0.06859
  1   297     -5.12800    0.01142



Forces in eV/Ang:
  0 O    -0.00005    0.00201    2.00085
  1 Ti   -0.00011    0.00553   -3.11607
  2 Ti    0.00011   -0.00180    3.26252
  3 O    -2.38249   -0.00036   -1.02127
  4 O     2.38226   -0.00037   -1.02121
  5 O    -0.00017   -0.00264    0.80460
  6 O    -0.00036    0.00637   -1.87385
  7 Ti    0.00313    0.00350    2.31625
  8 Ti   -0.00174    0.07328   -0.76974
  9 O    -0.74397    0.00314   -0.02162
 10 O     0.73823    0.00992   -0.03282
 11 O    -0.01061    0.03046   -1.04697
 12 O    -0.00238   -0.06136    0.63111
 13 Ti   -0.00066    0.00337   -1.00723
 14 Ti    0.00020   -0.06492   -1.10301
 15 O    -0.03161   -0.02639    0.22235
 16 O     0.03811   -0.01466    0.21014
 17 O     0.00797    0.05227    1.39233
 18 O     0.01219    0.12641    1.25046
 19 Ti    0.00091   -0.04180   -1.07875
 20 Ti   -0.00532   -1.47221   -1.82465
 21 O    -0.29274    0.05313    0.24077
 22 O     0.29420    0.06212    0.22065
 23 O    -0.01005    0.41782    0.32501
 24 O     0.00000    0.00212    2.00165
 25 Ti    0.00000   -0.01217   -3.10914
 26 Ti    0.00014   -0.00030    3.25893
 27 O    -2.38156    0.00151   -1.02039
 28 O     2.38133    0.00154   -1.02039
 29 O    -0.00071    0.00866    0.83153
 30 O    -0.00037    0.00451   -1.87032
 31 Ti    0.00197    0.00278    2.33111
 32 Ti   -0.00343   -0.02780   -0.80952
 33 O    -0.78717    0.03215    0.01065
 34 O     0.78379    0.02913    0.00388
 35 O    -0.01163    0.04095   -1.02428
 36 O     0.00001   -0.01218    0.74195
 37 Ti   -0.00201    0.07692   -1.02752
 38 Ti    0.00133    0.01652   -1.19269
 39 O     0.01469   -0.00670    0.20422
 40 O    -0.00192   -0.00417    0.20268
 41 O    -0.00839   -0.01916    1.02950
 42 O    -0.00216   -0.04213    1.35013
 43 Ti    0.00155   -0.54056   -1.30776
 44 Ti   -0.01517    0.07739   -2.36346
 45 O    -0.89397    1.51327    1.02994
 46 O     0.91680    1.52052    0.99741
 47 O    -0.00270   -0.01250    0.83393
 48 O     0.00006   -0.00185    2.00262
 49 Ti   -0.00015    0.00429   -3.11569
 50 Ti    0.00014    0.00279    3.26189
 51 O    -2.38108   -0.00098   -1.02017
 52 O     2.38082   -0.00094   -1.02006
 53 O    -0.00130    0.01303    0.82828
 54 O    -0.00042   -0.00309   -1.87318
 55 Ti    0.00536   -0.00029    2.33049
 56 Ti   -0.00400   -0.04526   -0.79833
 57 O    -0.79457    0.02322    0.02234
 58 O     0.78806    0.02032    0.00791
 59 O    -0.00865    0.04810   -1.05091
 60 O     0.00377    0.03528    0.62049
 61 Ti   -0.00869   -0.06529   -1.03468
 62 Ti   -0.00610    0.05970   -1.10565
 63 O    -0.00169   -0.02624    0.20991
 64 O     0.00786   -0.00964    0.19731
 65 O     0.00885   -0.03949    1.37629
 66 O     0.00219   -0.17875    1.24030
 67 Ti   -0.00894    0.66915   -1.25018
 68 Ti    0.02778    1.35797   -1.52797
 69 O    -0.94214   -1.58872    0.95580
 70 O     0.95444   -1.62045    0.96650
 71 O     0.00536   -0.42483    0.25398
 72 N     0.66882    0.18336    0.07024
 73 N    -1.44286    0.25504   -2.28841
 74 O     0.74957   -0.50760    1.56010

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.051636    3.600787   26.410121    ( 0.0000,  0.0000,  0.0000)
  73 N      3.323591    4.180740   25.463782    ( 0.0000,  0.0000,  0.0000)
  74 O      3.236771    4.688394   24.315763    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:57:24  -2.26   +inf  -615.464093    3      1      
iter:   2  23:00:24  -2.93  -3.10  -615.342077    3      1      
iter:   3  23:03:24  -3.31  -3.13  -615.405139    3      1      
iter:   4  23:06:24  -3.25  -3.43  -615.357164    3      1      
iter:   5  23:09:24  -3.90  -3.46  -615.412193    2      1      
iter:   6  23:12:25  -4.19  -3.41  -615.411656    2      1      
iter:   7  23:15:23  -4.23  -3.42  -615.369633    2      1      
iter:   8  23:18:07  -4.74  -3.84  -615.373590    2      1      
iter:   9  23:20:51  -4.99  -4.16  -615.375144    2      1      
iter:  10  23:23:34  -5.23  -4.30  -615.375601    2      1      
iter:  11  23:26:18  -5.49  -4.56  -615.375068    2      1      
iter:  12  23:29:02  -6.12  -4.54  -615.375760    2      1      
iter:  13  23:31:46  -6.40  -4.61  -615.375337    2      1      
iter:  14  23:34:29  -6.70  -4.71  -615.375642    2      1      
iter:  15  23:37:13  -6.82  -4.77  -615.375122    2      1      
iter:  16  23:39:57  -6.59  -5.01  -615.375241    2      1      
iter:  17  23:42:41  -7.38  -5.18  -615.375223    2      1      
iter:  18  23:45:25  -7.58  -5.25  -615.375289    2      1      

Converged after 18 iterations.

Dipole moment: (-48.263648, -51.057782, 1.364174) |e|*Ang

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

Kinetic:       +648.789262
Potential:     -806.998886
External:        +0.000000
XC:            -488.707607
Entropy (-ST):   -0.286343
Local:          +31.685113
--------------------------
Free energy:   -615.518461
Extrapolated:  -615.375289

Fermi level: -5.46174

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.67810    0.19932
  0   295     -5.65769    0.19477
  0   296     -5.30379    0.03797
  0   297     -5.11540    0.00675

  1   294     -5.72733    0.41528
  1   295     -5.68385    0.40095
  1   296     -5.28891    0.06703
  1   297     -5.09855    0.01146



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00151
  1 Ti   -0.00011    0.00553   -3.11727
  2 Ti    0.00011   -0.00181    3.26294
  3 O    -2.38324   -0.00036   -1.02098
  4 O     2.38301   -0.00037   -1.02093
  5 O    -0.00016   -0.00262    0.80642
  6 O    -0.00036    0.00637   -1.87243
  7 Ti    0.00313    0.00351    2.31494
  8 Ti   -0.00175    0.07322   -0.77488
  9 O    -0.74452    0.00314   -0.02060
 10 O     0.73879    0.00992   -0.03180
 11 O    -0.01061    0.03049   -1.04340
 12 O    -0.00239   -0.06211    0.63642
 13 Ti   -0.00064    0.00375   -1.01394
 14 Ti    0.00017   -0.06485   -1.11367
 15 O    -0.03269   -0.02652    0.22434
 16 O     0.03918   -0.01478    0.21214
 17 O     0.00789    0.05159    1.39840
 18 O     0.01231    0.12632    1.25989
 19 Ti    0.00096   -0.04081   -1.08955
 20 Ti   -0.00380   -1.46805   -1.83344
 21 O    -0.29105    0.05241    0.24421
 22 O     0.29218    0.06116    0.22437
 23 O    -0.00953    0.41782    0.33164
 24 O     0.00001    0.00212    2.00234
 25 Ti    0.00000   -0.01226   -3.11037
 26 Ti    0.00014   -0.00030    3.25934
 27 O    -2.38230    0.00151   -1.02011
 28 O     2.38207    0.00154   -1.02012
 29 O    -0.00071    0.00866    0.83332
 30 O    -0.00037    0.00451   -1.86888
 31 Ti    0.00197    0.00271    2.32976
 32 Ti   -0.00343   -0.02782   -0.81467
 33 O    -0.78771    0.03216    0.01164
 34 O     0.78432    0.02913    0.00488
 35 O    -0.01164    0.04100   -1.02059
 36 O    -0.00003   -0.01202    0.74710
 37 Ti   -0.00195    0.07861   -1.03277
 38 Ti    0.00130    0.01653   -1.20345
 39 O     0.01360   -0.00683    0.20595
 40 O    -0.00082   -0.00433    0.20438
 41 O    -0.00828   -0.01906    1.03126
 42 O    -0.00212   -0.04203    1.35996
 43 Ti    0.00021   -0.54443   -1.32237
 44 Ti   -0.01116    0.06000   -2.42998
 45 O    -0.88957    1.50911    1.02663
 46 O     0.91148    1.51772    1.00265
 47 O     0.00430   -0.01098    0.84589
 48 O     0.00006   -0.00187    2.00329
 49 Ti   -0.00015    0.00438   -3.11692
 50 Ti    0.00014    0.00280    3.26231
 51 O    -2.38182   -0.00098   -1.01990
 52 O     2.38156   -0.00095   -1.01978
 53 O    -0.00130    0.01300    0.83008
 54 O    -0.00042   -0.00309   -1.87176
 55 Ti    0.00536   -0.00023    2.32914
 56 Ti   -0.00400   -0.04524   -0.80341
 57 O    -0.79510    0.02320    0.02335
 58 O     0.78859    0.02030    0.00892
 59 O    -0.00865    0.04814   -1.04731
 60 O     0.00377    0.03586    0.62573
 61 Ti   -0.00870   -0.06732   -1.04007
 62 Ti   -0.00611    0.05984   -1.11655
 63 O    -0.00275   -0.02609    0.21168
 64 O     0.00893   -0.00950    0.19908
 65 O     0.00888   -0.03882    1.38309
 66 O     0.00218   -0.17924    1.24995
 67 Ti   -0.00868    0.67226   -1.26485
 68 Ti    0.02816    1.35719   -1.53913
 69 O    -0.93796   -1.58383    0.96128
 70 O     0.95098   -1.61786    0.97588
 71 O     0.00599   -0.42576    0.26154
 72 N     0.72766    0.33703   -0.12395
 73 N    -1.38555    0.05382   -1.96824
 74 O     0.64953   -0.44045    1.53683

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.044326    3.607309   26.417421    ( 0.0000,  0.0000,  0.0000)
  73 N      3.318195    4.168606   25.465022    ( 0.0000,  0.0000,  0.0000)
  74 O      3.270324    4.666620   24.315655    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:03:03  -2.24   +inf  -615.552712    3      1      
iter:   2  00:05:46  -2.91  -2.98  -615.378519    3      1      
iter:   3  00:08:30  -3.34  -3.10  -615.447401    3      1      
iter:   4  00:11:13  -3.23  -3.35  -615.361816    4      1      
iter:   5  00:13:57  -3.71  -3.13  -615.450123    2      1      
iter:   6  00:16:41  -3.84  -3.36  -615.462989    3      1      
iter:   7  00:19:25  -4.18  -3.28  -615.420928    2      1      
iter:   8  00:22:08  -4.49  -3.64  -615.396382    3      1      
iter:   9  00:24:52  -4.88  -3.74  -615.417208    3      1      
iter:  10  00:27:35  -4.91  -3.76  -615.399279    2      1      
iter:  11  00:30:18  -5.15  -3.94  -615.406668    3      1      
iter:  12  00:33:02  -5.30  -4.34  -615.404824    2      1      
iter:  13  00:35:46  -5.87  -4.46  -615.405327    2      1      
iter:  14  00:38:30  -6.28  -4.54  -615.404949    2      1      
iter:  15  00:41:14  -6.46  -4.71  -615.404907    2      1      
iter:  16  00:43:57  -6.64  -4.77  -615.404742    2      1      
iter:  17  00:46:41  -6.69  -4.83  -615.405349    2      1      
iter:  18  00:49:25  -6.99  -4.97  -615.405103    2      1      
iter:  19  00:52:09  -7.29  -5.07  -615.405202    2      1      
iter:  20  00:54:46  -7.49  -5.18  -615.405075    2      1      

Converged after 20 iterations.

Dipole moment: (-48.266078, -51.059620, 1.410039) |e|*Ang

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

Kinetic:       +649.480373
Potential:     -807.511891
External:        +0.000000
XC:            -488.914763
Entropy (-ST):   -0.285257
Local:          +31.683835
--------------------------
Free energy:   -615.547704
Extrapolated:  -615.405075

Fermi level: -5.41848

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.63629    0.19961
  0   295     -5.61743    0.19549
  0   296     -5.25870    0.03740
  0   297     -5.07215    0.00675

  1   294     -5.68490    0.41550
  1   295     -5.64274    0.40178
  1   296     -5.24216    0.06506
  1   297     -5.05633    0.01158



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00183
  1 Ti   -0.00011    0.00554   -3.11939
  2 Ti    0.00011   -0.00181    3.26318
  3 O    -2.38419   -0.00036   -1.02078
  4 O     2.38396   -0.00037   -1.02073
  5 O    -0.00016   -0.00259    0.80890
  6 O    -0.00037    0.00640   -1.87046
  7 Ti    0.00314    0.00353    2.31299
  8 Ti   -0.00176    0.07316   -0.78168
  9 O    -0.74507    0.00315   -0.01972
 10 O     0.73935    0.00993   -0.03092
 11 O    -0.01062    0.03054   -1.03971
 12 O    -0.00239   -0.06283    0.64256
 13 Ti   -0.00065    0.00418   -1.02155
 14 Ti    0.00015   -0.06492   -1.12540
 15 O    -0.03374   -0.02660    0.22675
 16 O     0.04022   -0.01485    0.21455
 17 O     0.00779    0.05106    1.40574
 18 O     0.01246    0.12621    1.27073
 19 Ti    0.00085   -0.04042   -1.10333
 20 Ti   -0.00169   -1.46219   -1.84406
 21 O    -0.28903    0.05195    0.24790
 22 O     0.28983    0.06050    0.22821
 23 O    -0.00917    0.41781    0.34154
 24 O     0.00001    0.00212    2.00270
 25 Ti    0.00000   -0.01234   -3.11253
 26 Ti    0.00013   -0.00031    3.25957
 27 O    -2.38325    0.00152   -1.01990
 28 O     2.38302    0.00155   -1.01990
 29 O    -0.00071    0.00865    0.83582
 30 O    -0.00037    0.00451   -1.86691
 31 Ti    0.00197    0.00261    2.32772
 32 Ti   -0.00344   -0.02787   -0.82160
 33 O    -0.78824    0.03221    0.01254
 34 O     0.78486    0.02917    0.00577
 35 O    -0.01165    0.04104   -1.01684
 36 O    -0.00008   -0.01192    0.75331
 37 Ti   -0.00193    0.08031   -1.03868
 38 Ti    0.00130    0.01656   -1.21530
 39 O     0.01288   -0.00699    0.20813
 40 O    -0.00006   -0.00453    0.20649
 41 O    -0.00813   -0.01889    1.03430
 42 O    -0.00216   -0.04200    1.37110
 43 Ti   -0.00235   -0.54791   -1.33982
 44 Ti   -0.00561    0.04361   -2.49317
 45 O    -0.88480    1.50464    1.02457
 46 O     0.90658    1.51528    1.00850
 47 O     0.00952   -0.01009    0.85986
 48 O     0.00006   -0.00188    2.00360
 49 Ti   -0.00015    0.00445   -3.11908
 50 Ti    0.00014    0.00280    3.26254
 51 O    -2.38276   -0.00099   -1.01968
 52 O     2.38251   -0.00095   -1.01957
 53 O    -0.00129    0.01297    0.83253
 54 O    -0.00042   -0.00312   -1.86979
 55 Ti    0.00536   -0.00016    2.32709
 56 Ti   -0.00400   -0.04519   -0.81015
 57 O    -0.79563    0.02314    0.02423
 58 O     0.78912    0.02025    0.00980
 59 O    -0.00866    0.04819   -1.04364
 60 O     0.00377    0.03645    0.63176
 61 Ti   -0.00878   -0.06934   -1.04624
 62 Ti   -0.00607    0.06015   -1.12847
 63 O    -0.00352   -0.02597    0.21390
 64 O     0.00973   -0.00937    0.20128
 65 O     0.00893   -0.03826    1.39122
 66 O     0.00213   -0.17976    1.26098
 67 Ti   -0.00843    0.67567   -1.28245
 68 Ti    0.02791    1.35460   -1.55183
 69 O    -0.93428   -1.58088    0.96752
 70 O     0.94702   -1.61443    0.98382
 71 O     0.00599   -0.42611    0.27122
 72 N     0.60782    0.19686    0.11784
 73 N    -1.19111    0.13032   -2.21687
 74 O     0.57111   -0.43141    1.61294

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.035862    3.613050   26.426827    ( 0.0000,  0.0000,  0.0000)
  73 N      3.314708    4.156202   25.464250    ( 0.0000,  0.0000,  0.0000)
  74 O      3.303323    4.644042   24.316806    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:10:40  -2.23   +inf  -615.523513    2      1      
iter:   2  01:13:24  -2.92  -3.10  -615.400798    3      1      
iter:   3  01:16:15  -3.31  -3.12  -615.463991    3      1      
iter:   4  01:19:02  -3.25  -3.45  -615.416014    3      1      
iter:   5  01:21:47  -3.85  -3.45  -615.476364    3      1      
iter:   6  01:24:31  -4.18  -3.40  -615.474082    2      1      
iter:   7  01:27:14  -4.26  -3.41  -615.429240    2      1      
iter:   8  01:30:00  -4.71  -3.81  -615.435603    2      1      
iter:   9  01:32:43  -4.89  -4.16  -615.434652    2      1      
iter:  10  01:35:29  -5.26  -4.24  -615.436856    2      1      
iter:  11  01:38:13  -5.59  -4.43  -615.434677    1      1      
iter:  12  01:40:57  -5.79  -4.45  -615.435221    2      1      
iter:  13  01:43:41  -6.16  -4.67  -615.435358    2      1      
iter:  14  01:46:25  -6.32  -4.73  -615.435810    2      1      
iter:  15  01:49:09  -6.59  -4.94  -615.435763    2      1      
iter:  16  01:51:53  -6.85  -5.02  -615.435820    2      1      
iter:  17  01:54:38  -7.04  -5.18  -615.435500    2      1      
iter:  18  01:57:21  -7.71  -5.31  -615.435808    2      1      

Converged after 18 iterations.

Dipole moment: (-48.268099, -51.060030, 1.441497) |e|*Ang

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

Kinetic:       +649.684353
Potential:     -807.644450
External:        +0.000000
XC:            -489.015085
Entropy (-ST):   -0.284525
Local:          +31.681636
--------------------------
Free energy:   -615.578070
Extrapolated:  -615.435808

Fermi level: -5.38862

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.60782    0.19989
  0   295     -5.59019    0.19610
  0   296     -5.22635    0.03663
  0   297     -5.04339    0.00682

  1   294     -5.65584    0.41572
  1   295     -5.61479    0.40251
  1   296     -5.20828    0.06286
  1   297     -5.02822    0.01177



Forces in eV/Ang:
  0 O    -0.00005    0.00205    2.00248
  1 Ti   -0.00011    0.00555   -3.12121
  2 Ti    0.00011   -0.00181    3.26307
  3 O    -2.38513   -0.00036   -1.02069
  4 O     2.38490   -0.00037   -1.02063
  5 O    -0.00015   -0.00257    0.81104
  6 O    -0.00037    0.00642   -1.86872
  7 Ti    0.00314    0.00353    2.31112
  8 Ti   -0.00177    0.07310   -0.78785
  9 O    -0.74565    0.00315   -0.01872
 10 O     0.73993    0.00993   -0.02991
 11 O    -0.01062    0.03060   -1.03609
 12 O    -0.00238   -0.06339    0.64845
 13 Ti   -0.00063    0.00461   -1.02902
 14 Ti    0.00013   -0.06491   -1.13681
 15 O    -0.03465   -0.02672    0.22887
 16 O     0.04112   -0.01496    0.21666
 17 O     0.00774    0.05073    1.41154
 18 O     0.01260    0.12612    1.27969
 19 Ti    0.00074   -0.03947   -1.11344
 20 Ti    0.00026   -1.45852   -1.85201
 21 O    -0.28745    0.05133    0.25173
 22 O     0.28793    0.05973    0.23220
 23 O    -0.00883    0.41793    0.34857
 24 O     0.00001    0.00212    2.00338
 25 Ti   -0.00000   -0.01242   -3.11440
 26 Ti    0.00013   -0.00030    3.25945
 27 O    -2.38418    0.00153   -1.01980
 28 O     2.38396    0.00156   -1.01980
 29 O    -0.00070    0.00865    0.83802
 30 O    -0.00037    0.00452   -1.86516
 31 Ti    0.00197    0.00254    2.32583
 32 Ti   -0.00345   -0.02789   -0.82801
 33 O    -0.78880    0.03225    0.01355
 34 O     0.78542    0.02922    0.00678
 35 O    -0.01166    0.04110   -1.01310
 36 O    -0.00013   -0.01179    0.75964
 37 Ti   -0.00189    0.08068   -1.04547
 38 Ti    0.00126    0.01656   -1.22671
 39 O     0.01220   -0.00700    0.21006
 40 O     0.00064   -0.00457    0.20839
 41 O    -0.00788   -0.01869    1.03874
 42 O    -0.00224   -0.04184    1.38053
 43 Ti   -0.00458   -0.55101   -1.35323
 44 Ti   -0.00158    0.03063   -2.55288
 45 O    -0.88025    1.50009    1.02321
 46 O     0.90156    1.51250    1.01506
 47 O     0.01465   -0.00892    0.87206
 48 O     0.00006   -0.00190    2.00426
 49 Ti   -0.00015    0.00453   -3.12094
 50 Ti    0.00014    0.00281    3.26244
 51 O    -2.38370   -0.00099   -1.01959
 52 O     2.38345   -0.00096   -1.01947
 53 O    -0.00129    0.01293    0.83466
 54 O    -0.00042   -0.00314   -1.86805
 55 Ti    0.00537   -0.00009    2.32519
 56 Ti   -0.00401   -0.04517   -0.81626
 57 O    -0.79618    0.02308    0.02525
 58 O     0.78968    0.02020    0.01082
 59 O    -0.00866    0.04820   -1.04000
 60 O     0.00378    0.03683    0.63759
 61 Ti   -0.00882   -0.07008   -1.05332
 62 Ti   -0.00606    0.06037   -1.14018
 63 O    -0.00420   -0.02595    0.21588
 64 O     0.01043   -0.00934    0.20327
 65 O     0.00901   -0.03798    1.39799
 66 O     0.00209   -0.18032    1.27016
 67 Ti   -0.00821    0.67809   -1.29640
 68 Ti    0.02787    1.35459   -1.56229
 69 O    -0.93032   -1.57746    0.97435
 70 O     0.94275   -1.61088    0.99281
 71 O     0.00607   -0.42677    0.27889
 72 N     0.64071    0.28973   -0.01529
 73 N    -1.19493    0.08030   -1.97182
 74 O     0.51561   -0.41291    1.52389

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.027806    3.619570   26.435656    ( 0.0000,  0.0000,  0.0000)
  73 N      3.310883    4.143446   25.464091    ( 0.0000,  0.0000,  0.0000)
  74 O      3.335759    4.620693   24.318469    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:05:16  -2.23   +inf  -615.545909    3      1      
iter:   2  02:08:01  -2.92  -3.12  -615.427425    3      1      
iter:   3  02:10:44  -3.33  -3.14  -615.487809    3      1      
iter:   4  02:13:29  -3.29  -3.48  -615.443458    3      1      
iter:   5  02:16:13  -3.82  -3.46  -615.504346    3      1      
iter:   6  02:18:57  -4.16  -3.40  -615.501406    2      1      
iter:   7  02:21:41  -4.28  -3.42  -615.455702    2      1      
iter:   8  02:24:24  -4.67  -3.80  -615.463816    2      1      
iter:   9  02:27:08  -4.91  -4.15  -615.461349    2      1      
iter:  10  02:29:51  -5.25  -4.20  -615.463839    2      1      
iter:  11  02:32:35  -5.59  -4.41  -615.461448    2      1      
iter:  12  02:35:19  -5.78  -4.41  -615.462205    2      1      
iter:  13  02:38:03  -6.13  -4.59  -615.462296    2      1      
iter:  14  02:40:47  -6.23  -4.68  -615.462962    2      1      
iter:  15  02:43:31  -6.65  -4.90  -615.462667    2      1      
iter:  16  02:46:15  -6.93  -5.00  -615.462672    2      1      
iter:  17  02:48:51  -7.11  -5.12  -615.462550    2      1      
iter:  18  02:51:27  -7.44  -5.19  -615.462941    2      1      

Converged after 18 iterations.

Dipole moment: (-48.269804, -51.061162, 1.472425) |e|*Ang

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

Kinetic:       +650.018308
Potential:     -807.886290
External:        +0.000000
XC:            -489.135232
Entropy (-ST):   -0.283743
Local:          +31.682145
--------------------------
Free energy:   -615.604812
Extrapolated:  -615.462941

Fermi level: -5.35922

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.57993    0.20020
  0   295     -5.56332    0.19667
  0   296     -5.19419    0.03579
  0   297     -5.01540    0.00692

  1   294     -5.62729    0.41594
  1   295     -5.58732    0.40324
  1   296     -5.17457    0.06057
  1   297     -5.00076    0.01200



Forces in eV/Ang:
  0 O    -0.00005    0.00207    2.00332
  1 Ti   -0.00011    0.00555   -3.12299
  2 Ti    0.00011   -0.00182    3.26281
  3 O    -2.38596   -0.00036   -1.02054
  4 O     2.38573   -0.00037   -1.02048
  5 O    -0.00015   -0.00255    0.81337
  6 O    -0.00037    0.00643   -1.86691
  7 Ti    0.00314    0.00355    2.30937
  8 Ti   -0.00178    0.07299   -0.79382
  9 O    -0.74622    0.00315   -0.01785
 10 O     0.74051    0.00992   -0.02904
 11 O    -0.01063    0.03065   -1.03264
 12 O    -0.00238   -0.06388    0.65409
 13 Ti   -0.00064    0.00502   -1.03562
 14 Ti    0.00010   -0.06504   -1.14693
 15 O    -0.03557   -0.02684    0.23089
 16 O     0.04203   -0.01507    0.21868
 17 O     0.00769    0.05031    1.41702
 18 O     0.01271    0.12600    1.28842
 19 Ti    0.00068   -0.03868   -1.12317
 20 Ti    0.00237   -1.45501   -1.85919
 21 O    -0.28603    0.05078    0.25527
 22 O     0.28618    0.05901    0.23589
 23 O    -0.00843    0.41791    0.35587
 24 O     0.00001    0.00212    2.00426
 25 Ti   -0.00000   -0.01250   -3.11623
 26 Ti    0.00013   -0.00031    3.25917
 27 O    -2.38501    0.00153   -1.01965
 28 O     2.38478    0.00156   -1.01965
 29 O    -0.00070    0.00865    0.84044
 30 O    -0.00037    0.00452   -1.86333
 31 Ti    0.00197    0.00244    2.32402
 32 Ti   -0.00346   -0.02792   -0.83429
 33 O    -0.78936    0.03230    0.01442
 34 O     0.78598    0.02926    0.00765
 35 O    -0.01167    0.04114   -1.00956
 36 O    -0.00019   -0.01167    0.76587
 37 Ti   -0.00186    0.08081   -1.05165
 38 Ti    0.00123    0.01657   -1.23690
 39 O     0.01162   -0.00703    0.21187
 40 O     0.00126   -0.00463    0.21016
 41 O    -0.00760   -0.01845    1.04422
 42 O    -0.00230   -0.04172    1.38941
 43 Ti   -0.00653   -0.55441   -1.36627
 44 Ti   -0.00020    0.02031   -2.60471
 45 O    -0.87552    1.49515    1.02156
 46 O     0.89636    1.51009    1.02171
 47 O     0.02007   -0.00775    0.88385
 48 O     0.00006   -0.00192    2.00509
 49 Ti   -0.00016    0.00460   -3.12277
 50 Ti    0.00014    0.00282    3.26217
 51 O    -2.38452   -0.00100   -1.01943
 52 O     2.38427   -0.00096   -1.01932
 53 O    -0.00128    0.01290    0.83698
 54 O    -0.00042   -0.00316   -1.86624
 55 Ti    0.00537   -0.00001    2.32338
 56 Ti   -0.00401   -0.04509   -0.82216
 57 O    -0.79673    0.02302    0.02612
 58 O     0.79023    0.02014    0.01169
 59 O    -0.00867    0.04823   -1.03653
 60 O     0.00379    0.03715    0.64319
 61 Ti   -0.00888   -0.07056   -1.05983
 62 Ti   -0.00604    0.06070   -1.15057
 63 O    -0.00479   -0.02591    0.21773
 64 O     0.01105   -0.00930    0.20514
 65 O     0.00910   -0.03769    1.40432
 66 O     0.00200   -0.18080    1.27912
 67 Ti   -0.00739    0.68092   -1.30969
 68 Ti    0.02771    1.35447   -1.57118
 69 O    -0.92677   -1.57442    0.98101
 70 O     0.93848   -1.60769    1.00182
 71 O     0.00615   -0.42739    0.28642
 72 N     0.66077    0.29162   -0.06295
 73 N    -1.12250   -0.00365   -1.82478
 74 O     0.41283   -0.34765    1.49346

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.020095    3.626250   26.444496    ( 0.0000,  0.0000,  0.0000)
  73 N      3.307334    4.129362   25.464134    ( 0.0000,  0.0000,  0.0000)
  74 O      3.367723    4.596809   24.321263    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:59:48  -2.23   +inf  -615.558153    3      1      
iter:   2  03:02:32  -2.92  -3.16  -615.454066    3      1      
iter:   3  03:05:17  -3.32  -3.17  -615.508800    3      1      
iter:   4  03:08:01  -3.30  -3.52  -615.473572    3      1      
iter:   5  03:10:45  -3.82  -3.53  -615.522539    3      1      
iter:   6  03:13:29  -4.17  -3.46  -615.518823    2      1      
iter:   7  03:16:13  -4.31  -3.49  -615.479636    2      1      
iter:   8  03:18:57  -4.59  -3.79  -615.492234    3      1      
iter:   9  03:21:41  -5.01  -4.06  -615.487599    2      1      
iter:  10  03:24:26  -5.29  -4.20  -615.488029    2      1      
iter:  11  03:27:10  -5.57  -4.43  -615.486643    2      1      
iter:  12  03:29:55  -5.82  -4.39  -615.487621    2      1      
iter:  13  03:32:39  -6.17  -4.56  -615.487694    2      1      
iter:  14  03:35:22  -6.27  -4.70  -615.488441    2      1      
iter:  15  03:38:06  -6.45  -4.80  -615.487975    2      1      
iter:  16  03:40:41  -6.74  -5.05  -615.488021    2      1      
iter:  17  03:43:16  -7.09  -5.14  -615.488186    2      1      
iter:  18  03:45:52  -7.39  -5.26  -615.487974    2      1      
iter:  19  03:48:27  -7.55  -5.35  -615.488141    2      1      

Converged after 19 iterations.

Dipole moment: (-48.271281, -51.062699, 1.502179) |e|*Ang

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

Kinetic:       +650.395019
Potential:     -808.165081
External:        +0.000000
XC:            -489.258396
Entropy (-ST):   -0.283782
Local:          +31.682207
--------------------------
Free energy:   -615.630032
Extrapolated:  -615.488141

Fermi level: -5.33141

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.55336    0.20044
  0   295     -5.53770    0.19716
  0   296     -5.16374    0.03501
  0   297     -4.99012    0.00709

  1   294     -5.59972    0.41601
  1   295     -5.56110    0.40383
  1   296     -5.14263    0.05844
  1   297     -4.97575    0.01233



Forces in eV/Ang:
  0 O    -0.00005    0.00207    2.00327
  1 Ti   -0.00011    0.00556   -3.12539
  2 Ti    0.00011   -0.00183    3.26226
  3 O    -2.38671   -0.00036   -1.02069
  4 O     2.38648   -0.00037   -1.02063
  5 O    -0.00014   -0.00252    0.81517
  6 O    -0.00037    0.00645   -1.86510
  7 Ti    0.00315    0.00354    2.30679
  8 Ti   -0.00180    0.07290   -0.80040
  9 O    -0.74679    0.00314   -0.01707
 10 O     0.74108    0.00992   -0.02826
 11 O    -0.01063    0.03071   -1.02941
 12 O    -0.00237   -0.06425    0.65950
 13 Ti   -0.00063    0.00542   -1.04224
 14 Ti    0.00008   -0.06521   -1.15697
 15 O    -0.03644   -0.02697    0.23275
 16 O     0.04288   -0.01518    0.22055
 17 O     0.00767    0.05005    1.42209
 18 O     0.01285    0.12601    1.29625
 19 Ti    0.00070   -0.03797   -1.13332
 20 Ti    0.00456   -1.45189   -1.86783
 21 O    -0.28447    0.05021    0.25785
 22 O     0.28424    0.05827    0.23872
 23 O    -0.00788    0.41740    0.36137
 24 O     0.00001    0.00212    2.00420
 25 Ti   -0.00000   -0.01257   -3.11869
 26 Ti    0.00014   -0.00031    3.25860
 27 O    -2.38575    0.00154   -1.01980
 28 O     2.38553    0.00157   -1.01980
 29 O    -0.00069    0.00865    0.84234
 30 O    -0.00037    0.00452   -1.86150
 31 Ti    0.00198    0.00236    2.32140
 32 Ti   -0.00347   -0.02794   -0.84127
 33 O    -0.78992    0.03237    0.01523
 34 O     0.78654    0.02932    0.00845
 35 O    -0.01168    0.04120   -1.00617
 36 O    -0.00024   -0.01155    0.77200
 37 Ti   -0.00183    0.08030   -1.05829
 38 Ti    0.00123    0.01657   -1.24693
 39 O     0.01118   -0.00699    0.21351
 40 O     0.00173   -0.00463    0.21176
 41 O    -0.00737   -0.01813    1.04963
 42 O    -0.00224   -0.04161    1.39752
 43 Ti   -0.00842   -0.55724   -1.38016
 44 Ti    0.00218    0.01184   -2.65445
 45 O    -0.87041    1.48983    1.01838
 46 O     0.89077    1.50780    1.02689
 47 O     0.02554   -0.00635    0.89312
 48 O     0.00006   -0.00192    2.00505
 49 Ti   -0.00016    0.00467   -3.12523
 50 Ti    0.00014    0.00282    3.26162
 51 O    -2.38527   -0.00100   -1.01958
 52 O     2.38502   -0.00097   -1.01947
 53 O    -0.00128    0.01288    0.83877
 54 O    -0.00042   -0.00318   -1.86442
 55 Ti    0.00538    0.00007    2.32076
 56 Ti   -0.00402   -0.04505   -0.82868
 57 O    -0.79728    0.02295    0.02693
 58 O     0.79079    0.02008    0.01250
 59 O    -0.00867    0.04823   -1.03328
 60 O     0.00380    0.03733    0.64856
 61 Ti   -0.00895   -0.07038   -1.06692
 62 Ti   -0.00602    0.06107   -1.16091
 63 O    -0.00524   -0.02592    0.21940
 64 O     0.01152   -0.00930    0.20682
 65 O     0.00921   -0.03760    1.41022
 66 O     0.00194   -0.18139    1.28724
 67 Ti   -0.00624    0.68329   -1.32351
 68 Ti    0.02737    1.35461   -1.58089
 69 O    -0.92342   -1.57156    0.98626
 70 O     0.93389   -1.60431    1.00943
 71 O     0.00633   -0.42773    0.29223
 72 N     0.60246    0.29530   -0.06262
 73 N    -1.00133   -0.00590   -1.66471
 74 O     0.36224   -0.32893    1.36849

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.012392    3.632957   26.453510    ( 0.0000,  0.0000,  0.0000)
  73 N      3.304036    4.115223   25.463994    ( 0.0000,  0.0000,  0.0000)
  74 O      3.399454    4.572653   24.324369    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:59:38  -2.25   +inf  -615.569612    2      1      
iter:   2  04:02:21  -2.94  -3.21  -615.475726    3      1      
iter:   3  04:05:06  -3.33  -3.20  -615.528101    3      1      
iter:   4  04:07:50  -3.31  -3.56  -615.498741    3      1      
iter:   5  04:10:34  -3.87  -3.62  -615.536865    3      1      
iter:   6  04:13:18  -4.20  -3.54  -615.533585    3      1      
iter:   7  04:16:02  -4.34  -3.59  -615.503386    3      1      
iter:   8  04:18:46  -4.71  -3.87  -615.512631    2      1      
iter:   9  04:21:30  -5.11  -4.15  -615.510808    2      1      
iter:  10  04:24:14  -5.34  -4.24  -615.510776    2      1      
iter:  11  04:26:59  -5.58  -4.52  -615.508904    2      1      
iter:  12  04:29:43  -5.91  -4.47  -615.509966    2      1      
iter:  13  04:32:27  -6.22  -4.67  -615.510199    2      1      
iter:  14  04:35:10  -6.34  -4.78  -615.510970    2      1      
iter:  15  04:37:45  -6.67  -4.90  -615.510854    2      1      
iter:  16  04:40:21  -6.90  -4.98  -615.510625    2      1      
iter:  17  04:42:56  -7.14  -5.16  -615.510416    2      1      
iter:  18  04:45:32  -7.54  -5.30  -615.510723    2      1      

Converged after 18 iterations.

Dipole moment: (-48.272621, -51.064197, 1.524670) |e|*Ang

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

Kinetic:       +650.631193
Potential:     -808.331098
External:        +0.000000
XC:            -489.347799
Entropy (-ST):   -0.283045
Local:          +31.678503
--------------------------
Free energy:   -615.652246
Extrapolated:  -615.510723

Fermi level: -5.30978

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.53320    0.20073
  0   295     -5.51797    0.19758
  0   296     -5.13905    0.03411
  0   297     -4.97117    0.00727

  1   294     -5.57890    0.41622
  1   295     -5.54106    0.40441
  1   296     -5.11662    0.05625
  1   297     -4.95691    0.01267



Forces in eV/Ang:
  0 O    -0.00005    0.00209    2.00437
  1 Ti   -0.00011    0.00556   -3.12649
  2 Ti    0.00011   -0.00183    3.26246
  3 O    -2.38734   -0.00036   -1.02031
  4 O     2.38712   -0.00037   -1.02026
  5 O    -0.00014   -0.00249    0.81692
  6 O    -0.00037    0.00648   -1.86382
  7 Ti    0.00315    0.00357    2.30558
  8 Ti   -0.00181    0.07280   -0.80538
  9 O    -0.74731    0.00315   -0.01625
 10 O     0.74162    0.00992   -0.02743
 11 O    -0.01064    0.03075   -1.02664
 12 O    -0.00237   -0.06454    0.66422
 13 Ti   -0.00064    0.00585   -1.04738
 14 Ti    0.00007   -0.06548   -1.16465
 15 O    -0.03701   -0.02707    0.23438
 16 O     0.04345   -0.01527    0.22216
 17 O     0.00761    0.05000    1.42631
 18 O     0.01301    0.12590    1.30288
 19 Ti    0.00060   -0.03728   -1.14138
 20 Ti    0.00669   -1.44858   -1.87352
 21 O    -0.28350    0.04976    0.25998
 22 O     0.28295    0.05769    0.24093
 23 O    -0.00761    0.41714    0.36661
 24 O     0.00001    0.00212    2.00534
 25 Ti   -0.00001   -0.01262   -3.11983
 26 Ti    0.00014   -0.00031    3.25880
 27 O    -2.38638    0.00154   -1.01942
 28 O     2.38616    0.00157   -1.01942
 29 O    -0.00069    0.00864    0.84423
 30 O    -0.00037    0.00453   -1.86022
 31 Ti    0.00198    0.00226    2.32009
 32 Ti   -0.00348   -0.02798   -0.84672
 33 O    -0.79043    0.03243    0.01603
 34 O     0.78706    0.02938    0.00925
 35 O    -0.01168    0.04124   -1.00331
 36 O    -0.00030   -0.01145    0.77761
 37 Ti   -0.00183    0.07960   -1.06334
 38 Ti    0.00123    0.01652   -1.25475
 39 O     0.01107   -0.00695    0.21503
 40 O     0.00187   -0.00462    0.21323
 41 O    -0.00715   -0.01777    1.05633
 42 O    -0.00228   -0.04143    1.40421
 43 Ti   -0.01082   -0.56018   -1.39093
 44 Ti    0.00397    0.00475   -2.69389
 45 O    -0.86666    1.48591    1.01660
 46 O     0.88685    1.50633    1.03231
 47 O     0.02936   -0.00525    0.90159
 48 O     0.00006   -0.00194    2.00615
 49 Ti   -0.00016    0.00472   -3.12638
 50 Ti    0.00014    0.00282    3.26182
 51 O    -2.38589   -0.00101   -1.01920
 52 O     2.38564   -0.00097   -1.01909
 53 O    -0.00127    0.01284    0.84052
 54 O    -0.00042   -0.00320   -1.86315
 55 Ti    0.00538    0.00014    2.31943
 56 Ti   -0.00402   -0.04495   -0.83364
 57 O    -0.79779    0.02288    0.02773
 58 O     0.79130    0.02001    0.01330
 59 O    -0.00868    0.04824   -1.03049
 60 O     0.00381    0.03748    0.65327
 61 Ti   -0.00904   -0.07006   -1.07244
 62 Ti   -0.00598    0.06155   -1.16892
 63 O    -0.00535   -0.02594    0.22097
 64 O     0.01166   -0.00931    0.20837
 65 O     0.00928   -0.03770    1.41545
 66 O     0.00191   -0.18188    1.29415
 67 Ti   -0.00564    0.68577   -1.33481
 68 Ti    0.02701    1.35474   -1.58819
 69 O    -0.92104   -1.57030    0.99168
 70 O     0.93052   -1.60189    1.01599
 71 O     0.00618   -0.42821    0.29774
 72 N     0.56408    0.31764   -0.17175
 73 N    -0.96385   -0.07570   -1.53369
 74 O     0.28695   -0.27144    1.29463

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.004341    3.640012   26.461755    ( 0.0000,  0.0000,  0.0000)
  73 N      3.300653    4.100390   25.463827    ( 0.0000,  0.0000,  0.0000)
  74 O      3.430839    4.548104   24.327880    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:54:13  -2.23   +inf  -615.572069    3      1      
iter:   2  04:56:57  -2.93  -3.29  -615.500111    3      1      
iter:   3  04:59:41  -3.33  -3.27  -615.542090    3      1      
iter:   4  05:02:26  -3.34  -3.61  -615.523492    3      1      
iter:   5  05:05:09  -3.84  -3.74  -615.546182    3      1      
iter:   6  05:07:53  -4.19  -3.67  -615.542616    3      1      
iter:   7  05:10:37  -4.37  -3.74  -615.521166    3      1      
iter:   8  05:13:21  -4.77  -3.88  -615.530870    2      1      
iter:   9  05:16:05  -5.15  -4.19  -615.529353    2      1      
iter:  10  05:18:49  -5.21  -4.27  -615.530239    2      1      
iter:  11  05:21:33  -5.64  -4.56  -615.528816    2      1      
iter:  12  05:24:16  -5.97  -4.64  -615.529049    2      1      
iter:  13  05:27:00  -6.11  -4.78  -615.529100    2      1      
iter:  14  05:29:44  -6.43  -4.85  -615.529632    2      1      
iter:  15  05:32:19  -6.77  -4.98  -615.529337    2      1      
iter:  16  05:34:54  -6.86  -5.08  -615.529485    2      1      
iter:  17  05:37:29  -7.11  -5.22  -615.529265    2      1      
iter:  18  05:40:04  -7.34  -5.24  -615.529339    2      1      
iter:  19  05:42:39  -7.39  -5.38  -615.529467    2      1      
iter:  20  05:45:14  -7.66  -5.64  -615.529525    1      1      

Converged after 20 iterations.

Dipole moment: (-48.273750, -51.066083, 1.543860) |e|*Ang

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

Kinetic:       +650.896261
Potential:     -808.519708
External:        +0.000000
XC:            -489.437879
Entropy (-ST):   -0.282875
Local:          +31.673238
--------------------------
Free energy:   -615.670963
Extrapolated:  -615.529525

Fermi level: -5.29174

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.51634    0.20096
  0   295     -5.50140    0.19790
  0   296     -5.11836    0.03336
  0   297     -4.95666    0.00753

  1   294     -5.56117    0.41631
  1   295     -5.52424    0.40486
  1   296     -5.09475    0.05440
  1   297     -4.94240    0.01311



Forces in eV/Ang:
  0 O    -0.00005    0.00210    2.00477
  1 Ti   -0.00011    0.00556   -3.12824
  2 Ti    0.00011   -0.00183    3.26194
  3 O    -2.38789   -0.00036   -1.02036
  4 O     2.38766   -0.00037   -1.02030
  5 O    -0.00013   -0.00248    0.81861
  6 O    -0.00037    0.00649   -1.86238
  7 Ti    0.00315    0.00357    2.30388
  8 Ti   -0.00182    0.07272   -0.81012
  9 O    -0.74773    0.00315   -0.01563
 10 O     0.74203    0.00992   -0.02681
 11 O    -0.01064    0.03081   -1.02414
 12 O    -0.00237   -0.06471    0.66847
 13 Ti   -0.00063    0.00623   -1.05220
 14 Ti    0.00003   -0.06571   -1.17191
 15 O    -0.03761   -0.02719    0.23573
 16 O     0.04404   -0.01537    0.22353
 17 O     0.00760    0.04979    1.42966
 18 O     0.01313    0.12578    1.30818
 19 Ti    0.00061   -0.03642   -1.14775
 20 Ti    0.00886   -1.44667   -1.87904
 21 O    -0.28261    0.04923    0.26191
 22 O     0.28173    0.05704    0.24313
 23 O    -0.00697    0.41634    0.37036
 24 O     0.00001    0.00212    2.00574
 25 Ti   -0.00001   -0.01267   -3.12165
 26 Ti    0.00014   -0.00031    3.25826
 27 O    -2.38692    0.00155   -1.01946
 28 O     2.38670    0.00158   -1.01947
 29 O    -0.00069    0.00864    0.84604
 30 O    -0.00037    0.00453   -1.85876
 31 Ti    0.00198    0.00218    2.31836
 32 Ti   -0.00348   -0.02800   -0.85188
 33 O    -0.79084    0.03248    0.01667
 34 O     0.78747    0.02943    0.00990
 35 O    -0.01169    0.04127   -1.00071
 36 O    -0.00034   -0.01135    0.78269
 37 Ti   -0.00178    0.07839   -1.06873
 38 Ti    0.00120    0.01649   -1.26204
 39 O     0.01089   -0.00687    0.21620
 40 O     0.00208   -0.00455    0.21439
 41 O    -0.00696   -0.01737    1.06213
 42 O    -0.00222   -0.04123    1.40959
 43 Ti   -0.01256   -0.56258   -1.40015
 44 Ti    0.00503   -0.00037   -2.72508
 45 O    -0.86235    1.48108    1.01312
 46 O     0.88218    1.50475    1.03693
 47 O     0.03471   -0.00375    0.90796
 48 O     0.00006   -0.00195    2.00655
 49 Ti   -0.00016    0.00477   -3.12820
 50 Ti    0.00014    0.00283    3.26130
 51 O    -2.38643   -0.00101   -1.01925
 52 O     2.38619   -0.00098   -1.01914
 53 O    -0.00126    0.01282    0.84220
 54 O    -0.00042   -0.00322   -1.86170
 55 Ti    0.00538    0.00021    2.31771
 56 Ti   -0.00403   -0.04489   -0.83834
 57 O    -0.79820    0.02282    0.02838
 58 O     0.79171    0.01996    0.01395
 59 O    -0.00868    0.04824   -1.02797
 60 O     0.00381    0.03748    0.65752
 61 Ti   -0.00909   -0.06919   -1.07841
 62 Ti   -0.00598    0.06195   -1.17648
 63 O    -0.00554   -0.02598    0.22216
 64 O     0.01186   -0.00935    0.20960
 65 O     0.00939   -0.03774    1.41964
 66 O     0.00184   -0.18231    1.29976
 67 Ti   -0.00445    0.68749   -1.34386
 68 Ti    0.02676    1.35588   -1.59411
 69 O    -0.91884   -1.56820    0.99609
 70 O     0.92714   -1.59942    1.02277
 71 O     0.00643   -0.42855    0.30193
 72 N     0.52862    0.28960   -0.14484
 73 N    -0.83278   -0.01082   -1.44244
 74 O     0.25824   -0.23686    1.22905

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.996446    3.647078   26.470022    ( 0.0000,  0.0000,  0.0000)
  73 N      3.298064    4.086093   25.463552    ( 0.0000,  0.0000,  0.0000)
  74 O      3.461941    4.523328   24.332222    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:57:39  -2.22   +inf  -615.576998    2      1      
iter:   2  06:00:25  -2.94  -3.36  -615.520147    3      1      
iter:   3  06:03:09  -3.34  -3.33  -615.557707    3      1      
iter:   4  06:05:52  -3.34  -3.62  -615.542723    2      1      
iter:   5  06:08:36  -3.92  -3.87  -615.553626    3      1      
iter:   6  06:11:20  -4.20  -3.84  -615.550065    3      1      
iter:   7  06:14:05  -4.36  -3.96  -615.539742    3      1      
iter:   8  06:16:49  -4.89  -4.06  -615.545496    2      1      
iter:   9  06:19:32  -5.24  -4.31  -615.545162    2      1      
iter:  10  06:22:16  -5.38  -4.38  -615.546357    2      1      
iter:  11  06:25:00  -5.67  -4.55  -615.545015    2      1      
iter:  12  06:27:43  -6.13  -4.77  -615.545005    2      1      
iter:  13  06:30:19  -6.40  -4.81  -615.545035    1      1      
iter:  14  06:32:54  -6.53  -4.89  -615.545469    2      1      
iter:  15  06:35:30  -6.84  -5.05  -615.545089    2      1      
iter:  16  06:38:05  -7.05  -5.16  -615.545254    2      1      
iter:  17  06:40:40  -7.22  -5.20  -615.545051    2      1      
iter:  18  06:43:16  -7.37  -5.34  -615.545173    2      1      
iter:  19  06:45:51  -7.63  -5.58  -615.545199    2      1      

Converged after 19 iterations.

Dipole moment: (-48.274391, -51.067482, 1.555114) |e|*Ang

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

Kinetic:       +651.059228
Potential:     -808.630255
External:        +0.000000
XC:            -489.502718
Entropy (-ST):   -0.282597
Local:          +31.669844
--------------------------
Free energy:   -615.686498
Extrapolated:  -615.545199

Fermi level: -5.28103

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.50665    0.20115
  0   295     -5.49179    0.19814
  0   296     -5.10528    0.03269
  0   297     -4.94941    0.00778

  1   294     -5.55078    0.41639
  1   295     -5.51450    0.40521
  1   296     -5.08076    0.05286
  1   297     -4.93509    0.01355



Forces in eV/Ang:
  0 O    -0.00005    0.00211    2.00515
  1 Ti   -0.00011    0.00556   -3.12954
  2 Ti    0.00011   -0.00184    3.26145
  3 O    -2.38832   -0.00036   -1.02029
  4 O     2.38809   -0.00037   -1.02023
  5 O    -0.00013   -0.00246    0.81992
  6 O    -0.00037    0.00651   -1.86121
  7 Ti    0.00315    0.00357    2.30268
  8 Ti   -0.00183    0.07265   -0.81376
  9 O    -0.74807    0.00315   -0.01504
 10 O     0.74238    0.00992   -0.02622
 11 O    -0.01064    0.03085   -1.02215
 12 O    -0.00236   -0.06475    0.67181
 13 Ti   -0.00063    0.00659   -1.05586
 14 Ti   -0.00001   -0.06599   -1.17745
 15 O    -0.03808   -0.02729    0.23682
 16 O     0.04450   -0.01546    0.22462
 17 O     0.00755    0.04969    1.43218
 18 O     0.01325    0.12568    1.31238
 19 Ti    0.00049   -0.03537   -1.15174
 20 Ti    0.01084   -1.44510   -1.88210
 21 O    -0.28210    0.04883    0.26376
 22 O     0.28096    0.05655    0.24507
 23 O    -0.00659    0.41595    0.37392
 24 O     0.00001    0.00212    2.00614
 25 Ti   -0.00001   -0.01271   -3.12299
 26 Ti    0.00014   -0.00031    3.25777
 27 O    -2.38735    0.00155   -1.01939
 28 O     2.38713    0.00158   -1.01939
 29 O    -0.00068    0.00864    0.84749
 30 O    -0.00037    0.00453   -1.85758
 31 Ti    0.00198    0.00213    2.31711
 32 Ti   -0.00349   -0.02801   -0.85591
 33 O    -0.79119    0.03254    0.01728
 34 O     0.78781    0.02948    0.01051
 35 O    -0.01169    0.04131   -0.99864
 36 O    -0.00037   -0.01126    0.78688
 37 Ti   -0.00173    0.07703   -1.07309
 38 Ti    0.00116    0.01643   -1.26774
 39 O     0.01085   -0.00679    0.21713
 40 O     0.00215   -0.00449    0.21528
 41 O    -0.00683   -0.01695    1.06740
 42 O    -0.00226   -0.04101    1.41383
 43 Ti   -0.01459   -0.56509   -1.40616
 44 Ti    0.00528   -0.00406   -2.74884
 45 O    -0.85892    1.47753    1.01132
 46 O     0.87872    1.50350    1.04202
 47 O     0.03882   -0.00252    0.91397
 48 O     0.00006   -0.00196    2.00693
 49 Ti   -0.00016    0.00481   -3.12953
 50 Ti    0.00014    0.00283    3.26081
 51 O    -2.38686   -0.00101   -1.01917
 52 O     2.38662   -0.00098   -1.01906
 53 O    -0.00126    0.01280    0.84352
 54 O    -0.00043   -0.00324   -1.86053
 55 Ti    0.00539    0.00027    2.31646
 56 Ti   -0.00403   -0.04485   -0.84195
 57 O    -0.79854    0.02276    0.02900
 58 O     0.79206    0.01990    0.01457
 59 O    -0.00868    0.04823   -1.02596
 60 O     0.00382    0.03741    0.66087
 61 Ti   -0.00912   -0.06818   -1.08334
 62 Ti   -0.00598    0.06239   -1.18235
 63 O    -0.00557   -0.02601    0.22312
 64 O     0.01191   -0.00939    0.21057
 65 O     0.00945   -0.03788    1.42309
 66 O     0.00178   -0.18274    1.30421
 67 Ti   -0.00402    0.68916   -1.35031
 68 Ti    0.02669    1.35750   -1.59801
 69 O    -0.91694   -1.56716    1.00086
 70 O     0.92472   -1.59776    1.02895
 71 O     0.00643   -0.42916    0.30573
 72 N     0.50256    0.32423   -0.21963
 73 N    -0.78580    0.00554   -1.13939
 74 O     0.18756   -0.17982    1.06852

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.988784    3.654875   26.477840    ( 0.0000,  0.0000,  0.0000)
  73 N      3.295045    4.072113   25.464326    ( 0.0000,  0.0000,  0.0000)
  74 O      3.492530    4.498056   24.337283    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:52:37  -2.24   +inf  -615.589015    2      1      
iter:   2  06:55:22  -2.96  -3.37  -615.531189    2      1      
iter:   3  06:58:06  -3.37  -3.34  -615.566619    3      1      
iter:   4  07:00:50  -3.42  -3.68  -615.553877    2      1      
iter:   5  07:03:34  -3.85  -3.83  -615.568615    3      1      
iter:   6  07:06:18  -4.23  -3.79  -615.565339    3      1      
iter:   7  07:09:02  -4.41  -3.89  -615.550968    3      1      
iter:   8  07:11:47  -4.95  -4.00  -615.558077    2      1      
iter:   9  07:14:31  -5.25  -4.30  -615.557289    2      1      
iter:  10  07:17:15  -5.35  -4.38  -615.558024    2      1      
iter:  11  07:19:59  -5.65  -4.64  -615.557000    2      1      
iter:  12  07:22:43  -5.95  -4.73  -615.557380    2      1      
iter:  13  07:25:18  -6.30  -4.94  -615.557381    2      1      
iter:  14  07:27:54  -6.57  -4.96  -615.558041    2      1      
iter:  15  07:30:29  -6.76  -5.00  -615.557262    2      1      
iter:  16  07:33:05  -6.97  -5.15  -615.557485    2      1      
iter:  17  07:35:40  -7.25  -5.30  -615.557536    2      1      
iter:  18  07:38:15  -7.46  -5.44  -615.557599    2      1      

Converged after 18 iterations.

Dipole moment: (-48.275267, -51.069055, 1.564285) |e|*Ang

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

Kinetic:       +651.330703
Potential:     -808.835643
External:        +0.000000
XC:            -489.580543
Entropy (-ST):   -0.282231
Local:          +31.668999
--------------------------
Free energy:   -615.698715
Extrapolated:  -615.557599

Fermi level: -5.27228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.49888    0.20134
  0   295     -5.48399    0.19834
  0   296     -5.09461    0.03216
  0   297     -4.94371    0.00801

  1   294     -5.54224    0.41644
  1   295     -5.50664    0.40552
  1   296     -5.06935    0.05163
  1   297     -4.92934    0.01395



Forces in eV/Ang:
  0 O    -0.00005    0.00212    2.00541
  1 Ti   -0.00011    0.00556   -3.13090
  2 Ti    0.00011   -0.00184    3.26110
  3 O    -2.38861   -0.00036   -1.02021
  4 O     2.38839   -0.00037   -1.02016
  5 O    -0.00013   -0.00244    0.82096
  6 O    -0.00037    0.00652   -1.86035
  7 Ti    0.00315    0.00359    2.30134
  8 Ti   -0.00183    0.07256   -0.81727
  9 O    -0.74839    0.00315   -0.01472
 10 O     0.74270    0.00992   -0.02589
 11 O    -0.01065    0.03088   -1.02057
 12 O    -0.00236   -0.06486    0.67459
 13 Ti   -0.00065    0.00696   -1.05870
 14 Ti   -0.00001   -0.06611   -1.18120
 15 O    -0.03836   -0.02739    0.23771
 16 O     0.04478   -0.01555    0.22551
 17 O     0.00747    0.04971    1.43424
 18 O     0.01340    0.12563    1.31572
 19 Ti    0.00045   -0.03470   -1.15634
 20 Ti    0.01251   -1.44278   -1.88539
 21 O    -0.28163    0.04843    0.26448
 22 O     0.28024    0.05604    0.24592
 23 O    -0.00625    0.41546    0.37601
 24 O     0.00001    0.00212    2.00640
 25 Ti   -0.00001   -0.01273   -3.12440
 26 Ti    0.00014   -0.00031    3.25741
 27 O    -2.38764    0.00156   -1.01932
 28 O     2.38742    0.00159   -1.01932
 29 O    -0.00068    0.00863    0.84864
 30 O    -0.00037    0.00453   -1.85671
 31 Ti    0.00198    0.00205    2.31571
 32 Ti   -0.00349   -0.02803   -0.85982
 33 O    -0.79149    0.03258    0.01759
 34 O     0.78812    0.02952    0.01082
 35 O    -0.01170    0.04134   -0.99698
 36 O    -0.00040   -0.01117    0.79045
 37 Ti   -0.00174    0.07606   -1.07597
 38 Ti    0.00119    0.01633   -1.27156
 39 O     0.01093   -0.00669    0.21801
 40 O     0.00210   -0.00440    0.21610
 41 O    -0.00679   -0.01650    1.07246
 42 O    -0.00219   -0.04079    1.41735
 43 Ti   -0.01658   -0.56677   -1.41236
 44 Ti    0.00738   -0.00830   -2.76795
 45 O    -0.85639    1.47512    1.00858
 46 O     0.87608    1.50292    1.04547
 47 O     0.04215   -0.00121    0.91762
 48 O     0.00006   -0.00197    2.00718
 49 Ti   -0.00016    0.00484   -3.13094
 50 Ti    0.00014    0.00283    3.26046
 51 O    -2.38715   -0.00102   -1.01910
 52 O     2.38690   -0.00098   -1.01899
 53 O    -0.00126    0.01278    0.84456
 54 O    -0.00043   -0.00325   -1.85967
 55 Ti    0.00539    0.00032    2.31504
 56 Ti   -0.00403   -0.04476   -0.84545
 57 O    -0.79884    0.02271    0.02931
 58 O     0.79236    0.01985    0.01488
 59 O    -0.00869    0.04823   -1.02435
 60 O     0.00382    0.03740    0.66368
 61 Ti   -0.00920   -0.06756   -1.08682
 62 Ti   -0.00594    0.06270   -1.18646
 63 O    -0.00547   -0.02605    0.22404
 64 O     0.01184   -0.00942    0.21146
 65 O     0.00946   -0.03817    1.42611
 66 O     0.00180   -0.18318    1.30792
 67 Ti   -0.00383    0.69036   -1.35699
 68 Ti    0.02660    1.35844   -1.60235
 69 O    -0.91574   -1.56685    1.00435
 70 O     0.92319   -1.59700    1.03335
 71 O     0.00645   -0.42968    0.30830
 72 N     0.47144    0.26561   -0.27313
 73 N    -0.68014    0.07346   -1.00349
 74 O     0.13699   -0.13654    0.94539

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.981302    3.662385   26.484798    ( 0.0000,  0.0000,  0.0000)
  73 N      3.292555    4.058768   25.465327    ( 0.0000,  0.0000,  0.0000)
  74 O      3.522627    4.472312   24.342892    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:45:00  -2.25   +inf  -615.593290    3      1      
iter:   2  07:47:45  -2.99  -3.41  -615.542854    2      1      
iter:   3  07:50:29  -3.41  -3.38  -615.574767    3      1      
iter:   4  07:53:13  -3.48  -3.70  -615.564056    2      1      
iter:   5  07:56:03  -3.89  -3.88  -615.575165    3      1      
iter:   6  07:58:52  -4.25  -3.86  -615.572021    3      1      
iter:   7  08:01:35  -4.43  -3.98  -615.561623    3      1      
iter:   8  08:04:20  -4.98  -4.08  -615.567096    2      1      
iter:   9  08:07:04  -5.29  -4.33  -615.566742    2      1      
iter:  10  08:09:48  -5.39  -4.40  -615.567584    2      1      
iter:  11  08:12:32  -5.71  -4.61  -615.566360    2      1      
iter:  12  08:15:16  -6.00  -4.78  -615.566525    2      1      
iter:  13  08:18:00  -6.45  -4.90  -615.566436    1      1      
iter:  14  08:20:42  -6.65  -4.90  -615.566647    2      1      
iter:  15  08:23:18  -6.60  -5.07  -615.566897    2      1      
iter:  16  08:25:53  -7.03  -5.18  -615.566829    2      1      
iter:  17  08:28:28  -7.19  -5.30  -615.566774    2      1      
iter:  18  08:31:04  -7.50  -5.39  -615.566774    2      1      

Converged after 18 iterations.

Dipole moment: (-48.275708, -51.070447, 1.568807) |e|*Ang

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

Kinetic:       +651.634191
Potential:     -809.071502
External:        +0.000000
XC:            -489.656957
Entropy (-ST):   -0.281968
Local:          +31.668478
--------------------------
Free energy:   -615.707758
Extrapolated:  -615.566774

Fermi level: -5.26791

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.49514    0.20146
  0   295     -5.48018    0.19846
  0   296     -5.08892    0.03180
  0   297     -4.94170    0.00820

  1   294     -5.53801    0.41648
  1   295     -5.50281    0.40571
  1   296     -5.06313    0.05079
  1   297     -4.92728    0.01427



Forces in eV/Ang:
  0 O    -0.00005    0.00212    2.00574
  1 Ti   -0.00011    0.00555   -3.13149
  2 Ti    0.00011   -0.00184    3.26095
  3 O    -2.38885   -0.00036   -1.02009
  4 O     2.38862   -0.00037   -1.02003
  5 O    -0.00012   -0.00243    0.82187
  6 O    -0.00037    0.00653   -1.85964
  7 Ti    0.00315    0.00361    2.30063
  8 Ti   -0.00183    0.07250   -0.81959
  9 O    -0.74858    0.00315   -0.01432
 10 O     0.74289    0.00992   -0.02550
 11 O    -0.01065    0.03090   -1.01937
 12 O    -0.00236   -0.06488    0.67667
 13 Ti   -0.00065    0.00731   -1.06089
 14 Ti   -0.00003   -0.06626   -1.18429
 15 O    -0.03861   -0.02748    0.23835
 16 O     0.04504   -0.01564    0.22615
 17 O     0.00741    0.04966    1.43563
 18 O     0.01353    0.12555    1.31805
 19 Ti    0.00043   -0.03376   -1.15922
 20 Ti    0.01406   -1.44131   -1.88771
 21 O    -0.28142    0.04798    0.26517
 22 O     0.27979    0.05551    0.24675
 23 O    -0.00577    0.41486    0.37720
 24 O     0.00001    0.00211    2.00673
 25 Ti   -0.00001   -0.01276   -3.12503
 26 Ti    0.00014   -0.00031    3.25725
 27 O    -2.38788    0.00156   -1.01919
 28 O     2.38765    0.00159   -1.01919
 29 O    -0.00068    0.00863    0.84963
 30 O    -0.00037    0.00454   -1.85601
 31 Ti    0.00198    0.00199    2.31497
 32 Ti   -0.00349   -0.02805   -0.86244
 33 O    -0.79168    0.03262    0.01799
 34 O     0.78831    0.02956    0.01122
 35 O    -0.01170    0.04136   -0.99570
 36 O    -0.00042   -0.01108    0.79316
 37 Ti   -0.00171    0.07501   -1.07851
 38 Ti    0.00117    0.01621   -1.27480
 39 O     0.01096   -0.00661    0.21859
 40 O     0.00210   -0.00433    0.21664
 41 O    -0.00679   -0.01608    1.07610
 42 O    -0.00212   -0.04055    1.41979
 43 Ti   -0.01808   -0.56872   -1.41681
 44 Ti    0.00867   -0.01103   -2.78057
 45 O    -0.85418    1.47293    1.00545
 46 O     0.87367    1.50255    1.04862
 47 O     0.04604    0.00029    0.92013
 48 O     0.00006   -0.00198    2.00751
 49 Ti   -0.00016    0.00487   -3.13157
 50 Ti    0.00014    0.00284    3.26031
 51 O    -2.38739   -0.00102   -1.01897
 52 O     2.38714   -0.00099   -1.01886
 53 O    -0.00126    0.01277    0.84547
 54 O    -0.00043   -0.00327   -1.85897
 55 Ti    0.00539    0.00036    2.31429
 56 Ti   -0.00403   -0.04471   -0.84777
 57 O    -0.79903    0.02267    0.02971
 58 O     0.79255    0.01981    0.01528
 59 O    -0.00869    0.04822   -1.02311
 60 O     0.00382    0.03732    0.66579
 61 Ti   -0.00922   -0.06688   -1.08995
 62 Ti   -0.00594    0.06303   -1.18989
 63 O    -0.00541   -0.02608    0.22465
 64 O     0.01180   -0.00945    0.21206
 65 O     0.00948   -0.03837    1.42831
 66 O     0.00181   -0.18356    1.31057
 67 Ti   -0.00364    0.69153   -1.36153
 68 Ti    0.02678    1.36005   -1.60517
 69 O    -0.91494   -1.56641    1.00749
 70 O     0.92233   -1.59691    1.03806
 71 O     0.00663   -0.43035    0.31011
 72 N     0.41665    0.25597   -0.20861
 73 N    -0.59002    0.05221   -0.87390
 74 O     0.08699   -0.14679    0.80882

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.973943    3.669895   26.491852    ( 0.0000,  0.0000,  0.0000)
  73 N      3.290019    4.045530   25.466297    ( 0.0000,  0.0000,  0.0000)
  74 O      3.552590    4.446395   24.348411    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:45:11  -2.23   +inf  -615.582699    2      1      
iter:   2  08:47:56  -3.00  -3.62  -615.563485    2      1      
iter:   3  08:50:40  -3.41  -3.60  -615.584036    2      1      
iter:   4  08:53:24  -3.51  -3.70  -615.574384    2      1      
iter:   5  08:56:08  -3.96  -4.01  -615.573123    2      1      
iter:   6  08:58:52  -4.24  -4.07  -615.572914    3      1      
iter:   7  09:01:36  -4.42  -4.23  -615.573753    2      1      
iter:   8  09:04:20  -5.05  -4.42  -615.573310    2      1      
iter:   9  09:07:03  -5.30  -4.40  -615.573358    2      1      
iter:  10  09:09:47  -5.56  -4.51  -615.572928    2      1      
iter:  11  09:12:32  -5.90  -4.57  -615.574158    2      1      
iter:  12  09:15:17  -6.31  -4.83  -615.573959    2      1      
iter:  13  09:18:02  -6.39  -4.81  -615.573851    2      1      
iter:  14  09:20:45  -6.51  -4.80  -615.574165    2      1      
iter:  15  09:23:21  -6.52  -4.98  -615.574215    2      1      
iter:  16  09:25:56  -7.16  -5.16  -615.574143    2      1      
iter:  17  09:28:31  -7.09  -5.44  -615.574172    2      1      
iter:  18  09:31:06  -7.36  -5.46  -615.574219    2      1      
iter:  19  09:33:41  -7.60  -5.66  -615.574240    2      1      

Converged after 19 iterations.

Dipole moment: (-48.276300, -51.071956, 1.570058) |e|*Ang

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

Kinetic:       +651.794913
Potential:     -809.201714
External:        +0.000000
XC:            -489.695741
Entropy (-ST):   -0.281585
Local:          +31.669094
--------------------------
Free energy:   -615.715033
Extrapolated:  -615.574240

Fermi level: -5.26661

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.49436    0.20155
  0   295     -5.47932    0.19856
  0   296     -5.08671    0.03155
  0   297     -4.94196    0.00832

  1   294     -5.53688    0.41653
  1   295     -5.50195    0.40587
  1   296     -5.06057    0.05022
  1   297     -4.92748    0.01447



Forces in eV/Ang:
  0 O    -0.00005    0.00213    2.00617
  1 Ti   -0.00011    0.00556   -3.13206
  2 Ti    0.00011   -0.00184    3.26041
  3 O    -2.38906   -0.00036   -1.02011
  4 O     2.38884   -0.00037   -1.02006
  5 O    -0.00012   -0.00242    0.82262
  6 O    -0.00037    0.00654   -1.85898
  7 Ti    0.00316    0.00362    2.30030
  8 Ti   -0.00184    0.07250   -0.82096
  9 O    -0.74867    0.00316   -0.01401
 10 O     0.74299    0.00993   -0.02518
 11 O    -0.01064    0.03093   -1.01851
 12 O    -0.00236   -0.06481    0.67821
 13 Ti   -0.00063    0.00764   -1.06229
 14 Ti   -0.00009   -0.06640   -1.18668
 15 O    -0.03881   -0.02758    0.23883
 16 O     0.04523   -0.01573    0.22665
 17 O     0.00738    0.04947    1.43634
 18 O     0.01359    0.12539    1.31948
 19 Ti    0.00031   -0.03237   -1.15989
 20 Ti    0.01576   -1.44069   -1.88876
 21 O    -0.28145    0.04742    0.26600
 22 O     0.27958    0.05492    0.24784
 23 O    -0.00500    0.41398    0.37765
 24 O     0.00001    0.00211    2.00716
 25 Ti   -0.00001   -0.01278   -3.12563
 26 Ti    0.00014   -0.00032    3.25671
 27 O    -2.38809    0.00156   -1.01921
 28 O     2.38787    0.00159   -1.01921
 29 O    -0.00068    0.00862    0.85045
 30 O    -0.00037    0.00453   -1.85534
 31 Ti    0.00199    0.00197    2.31465
 32 Ti   -0.00349   -0.02805   -0.86400
 33 O    -0.79178    0.03264    0.01833
 34 O     0.78841    0.02958    0.01155
 35 O    -0.01170    0.04137   -0.99476
 36 O    -0.00042   -0.01099    0.79515
 37 Ti   -0.00162    0.07390   -1.08050
 38 Ti    0.00109    0.01617   -1.27730
 39 O     0.01096   -0.00651    0.21894
 40 O     0.00210   -0.00422    0.21701
 41 O    -0.00676   -0.01566    1.07856
 42 O    -0.00208   -0.04023    1.42126
 43 Ti   -0.01948   -0.57057   -1.41866
 44 Ti    0.01018   -0.01349   -2.78612
 45 O    -0.85215    1.47078    1.00142
 46 O     0.87140    1.50231    1.05178
 47 O     0.05096    0.00204    0.92150
 48 O     0.00006   -0.00199    2.00793
 49 Ti   -0.00016    0.00489   -3.13216
 50 Ti    0.00014    0.00284    3.25977
 51 O    -2.38760   -0.00102   -1.01900
 52 O     2.38736   -0.00099   -1.01888
 53 O    -0.00125    0.01276    0.84622
 54 O    -0.00042   -0.00327   -1.85831
 55 Ti    0.00539    0.00036    2.31398
 56 Ti   -0.00403   -0.04471   -0.84912
 57 O    -0.79913    0.02263    0.03005
 58 O     0.79265    0.01978    0.01562
 59 O    -0.00869    0.04821   -1.02222
 60 O     0.00382    0.03716    0.66740
 61 Ti   -0.00919   -0.06612   -1.09251
 62 Ti   -0.00597    0.06326   -1.19249
 63 O    -0.00540   -0.02610    0.22507
 64 O     0.01179   -0.00949    0.21252
 65 O     0.00953   -0.03851    1.42976
 66 O     0.00178   -0.18387    1.31226
 67 Ti   -0.00356    0.69210   -1.36338
 68 Ti    0.02725    1.36237   -1.60624
 69 O    -0.91462   -1.56580    1.01074
 70 O     0.92204   -1.59694    1.04350
 71 O     0.00702   -0.43106    0.31120
 72 N     0.34815    0.21824   -0.27898
 73 N    -0.50044    0.07582   -0.73978
 74 O     0.03182   -0.13581    0.70744

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.966298    3.677304   26.497746    ( 0.0000,  0.0000,  0.0000)
  73 N      3.287899    4.032713   25.467329    ( 0.0000,  0.0000,  0.0000)
  74 O      3.581584    4.419554   24.354652    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:42:37  -2.27   +inf  -615.588335    2      1      
iter:   2  09:45:22  -3.03  -3.61  -615.567502    2      1      
iter:   3  09:48:07  -3.46  -3.59  -615.587039    3      1      
iter:   4  09:50:51  -3.57  -3.73  -615.578939    2      1      
iter:   5  09:53:35  -3.98  -3.99  -615.578722    2      1      
iter:   6  09:56:19  -4.27  -4.09  -615.577556    3      1      
iter:   7  09:59:03  -4.45  -4.15  -615.578225    2      1      
iter:   8  10:01:47  -5.05  -4.40  -615.579403    2      1      
iter:   9  10:04:31  -5.34  -4.39  -615.579095    2      1      
iter:  10  10:07:15  -5.54  -4.41  -615.578281    2      1      
iter:  11  10:09:59  -5.92  -4.51  -615.577685    2      1      
iter:  12  10:12:43  -6.21  -4.49  -615.577966    2      1      
iter:  13  10:15:28  -6.37  -4.52  -615.578944    2      1      
iter:  14  10:18:12  -6.08  -4.50  -615.580797    2      1      
iter:  15  10:20:56  -6.06  -4.39  -615.579682    2      1      
iter:  16  10:23:40  -6.10  -4.53  -615.579006    2      1      
iter:  17  10:26:24  -6.52  -4.75  -615.578540    2      1      
iter:  18  10:28:59  -6.57  -4.86  -615.578861    2      1      
iter:  19  10:31:34  -6.79  -4.92  -615.578548    2      1      
iter:  20  10:34:10  -7.15  -4.91  -615.578742    2      1      
iter:  21  10:36:44  -7.50  -5.11  -615.578807    1      1      

Converged after 21 iterations.

Dipole moment: (-48.276828, -51.072704, 1.567967) |e|*Ang

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

Kinetic:       +652.046543
Potential:     -809.401972
External:        +0.000000
XC:            -489.753064
Entropy (-ST):   -0.281431
Local:          +31.670402
--------------------------
Free energy:   -615.719522
Extrapolated:  -615.578807

Fermi level: -5.26865

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.49666    0.20160
  0   295     -5.48154    0.19859
  0   296     -5.08838    0.03145
  0   297     -4.94508    0.00841

  1   294     -5.53892    0.41653
  1   295     -5.50417    0.40593
  1   296     -5.06202    0.04996
  1   297     -4.93056    0.01462



Forces in eV/Ang:
  0 O    -0.00005    0.00214    2.00616
  1 Ti   -0.00011    0.00554   -3.13230
  2 Ti    0.00011   -0.00185    3.26076
  3 O    -2.38926   -0.00036   -1.01927
  4 O     2.38903   -0.00037   -1.01921
  5 O    -0.00012   -0.00241    0.82296
  6 O    -0.00037    0.00654   -1.85800
  7 Ti    0.00315    0.00361    2.29962
  8 Ti   -0.00183    0.07247   -0.82271
  9 O    -0.74875    0.00316   -0.01349
 10 O     0.74306    0.00993   -0.02466
 11 O    -0.01063    0.03092   -1.01784
 12 O    -0.00237   -0.06490    0.67926
 13 Ti   -0.00066    0.00798   -1.06357
 14 Ti   -0.00008   -0.06638   -1.18769
 15 O    -0.03893   -0.02766    0.23913
 16 O     0.04536   -0.01580    0.22695
 17 O     0.00727    0.04940    1.43668
 18 O     0.01375    0.12525    1.32055
 19 Ti    0.00014   -0.03149   -1.16105
 20 Ti    0.01705   -1.43900   -1.88880
 21 O    -0.28123    0.04715    0.26602
 22 O     0.27925    0.05456    0.24789
 23 O    -0.00493    0.41366    0.37728
 24 O     0.00000    0.00211    2.00713
 25 Ti   -0.00001   -0.01280   -3.12590
 26 Ti    0.00013   -0.00031    3.25704
 27 O    -2.38828    0.00156   -1.01835
 28 O     2.38806    0.00159   -1.01836
 29 O    -0.00068    0.00863    0.85084
 30 O    -0.00037    0.00453   -1.85434
 31 Ti    0.00198    0.00194    2.31397
 32 Ti   -0.00349   -0.02806   -0.86590
 33 O    -0.79185    0.03266    0.01884
 34 O     0.78848    0.02960    0.01207
 35 O    -0.01171    0.04139   -0.99407
 36 O    -0.00043   -0.01095    0.79648
 37 Ti   -0.00163    0.07327   -1.08168
 38 Ti    0.00111    0.01602   -1.27855
 39 O     0.01101   -0.00645    0.21928
 40 O     0.00208   -0.00415    0.21732
 41 O    -0.00684   -0.01525    1.08070
 42 O    -0.00200   -0.03996    1.42273
 43 Ti   -0.02199   -0.57207   -1.41953
 44 Ti    0.01616   -0.01919   -2.79284
 45 O    -0.85088    1.47022    0.99926
 46 O     0.87039    1.50250    1.05375
 47 O     0.05216    0.00323    0.92277
 48 O     0.00007   -0.00200    2.00792
 49 Ti   -0.00016    0.00494   -3.13244
 50 Ti    0.00014    0.00284    3.26012
 51 O    -2.38779   -0.00102   -1.01814
 52 O     2.38755   -0.00099   -1.01803
 53 O    -0.00126    0.01275    0.84657
 54 O    -0.00043   -0.00326   -1.85730
 55 Ti    0.00539    0.00040    2.31328
 56 Ti   -0.00402   -0.04468   -0.85088
 57 O    -0.79920    0.02261    0.03057
 58 O     0.79272    0.01975    0.01614
 59 O    -0.00869    0.04819   -1.02152
 60 O     0.00383    0.03715    0.66845
 61 Ti   -0.00924   -0.06586   -1.09430
 62 Ti   -0.00594    0.06345   -1.19388
 63 O    -0.00533   -0.02612    0.22538
 64 O     0.01173   -0.00951    0.21282
 65 O     0.00951   -0.03871    1.43123
 66 O     0.00187   -0.18419    1.31386
 67 Ti   -0.00461    0.69295   -1.36603
 68 Ti    0.02748    1.36434   -1.60899
 69 O    -0.91404   -1.56634    1.01305
 70 O     0.92206   -1.59737    1.04615
 71 O     0.00694   -0.43177    0.31203
 72 N     0.22986    0.18186   -0.21313
 73 N    -0.32543    0.06696   -0.64458
 74 O    -0.00374   -0.15932    0.55502

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.958399    3.684817   26.503692    ( 0.0000,  0.0000,  0.0000)
  73 N      3.286024    4.020007   25.467779    ( 0.0000,  0.0000,  0.0000)
  74 O      3.610581    4.392615   24.360437    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:43:29  -2.27   +inf  -615.571325    3      1      
iter:   2  10:46:13  -3.04  -3.62  -615.592644    2      1      
iter:   3  10:48:58  -3.47  -3.65  -615.573923    2      1      
iter:   4  10:51:42  -3.60  -3.70  -615.581781    2      1      
iter:   5  10:54:30  -3.96  -4.00  -615.580966    2      1      
iter:   6  10:57:25  -4.27  -4.11  -615.582313    2      1      
iter:   7  11:00:19  -4.45  -4.15  -615.581222    2      1      
iter:   8  11:03:10  -4.99  -4.42  -615.580969    2      1      
iter:   9  11:06:05  -5.22  -4.44  -615.581087    2      1      
iter:  10  11:09:00  -5.61  -4.47  -615.581111    2      1      
iter:  11  11:11:56  -5.77  -4.72  -615.582752    2      1      
iter:  12  11:14:52  -6.24  -4.69  -615.581536    2      1      
iter:  13  11:17:48  -6.43  -4.97  -615.581480    2      1      
iter:  14  11:20:44  -6.52  -5.12  -615.581252    2      1      
iter:  15  11:23:38  -6.98  -5.16  -615.581508    2      1      
iter:  16  11:26:32  -7.07  -5.24  -615.581598    2      1      
iter:  17  11:29:15  -7.23  -5.36  -615.581519    2      1      
iter:  18  11:31:57  -7.47  -5.53  -615.581374    2      1      

Converged after 18 iterations.

Dipole moment: (-48.276949, -51.074128, 1.563898) |e|*Ang

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

Kinetic:       +652.076042
Potential:     -809.427407
External:        +0.000000
XC:            -489.759229
Entropy (-ST):   -0.281252
Local:          +31.669846
--------------------------
Free energy:   -615.722000
Extrapolated:  -615.581374

Fermi level: -5.27237

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.50056    0.20164
  0   295     -5.48537    0.19862
  0   296     -5.09217    0.03147
  0   297     -4.94885    0.00841

  1   294     -5.54259    0.41651
  1   295     -5.50802    0.40598
  1   296     -5.06572    0.04995
  1   297     -4.93430    0.01462



Forces in eV/Ang:
  0 O    -0.00005    0.00214    2.00631
  1 Ti   -0.00011    0.00553   -3.13293
  2 Ti    0.00011   -0.00185    3.25959
  3 O    -2.38918   -0.00036   -1.02014
  4 O     2.38895   -0.00037   -1.02008
  5 O    -0.00012   -0.00241    0.82322
  6 O    -0.00037    0.00655   -1.85831
  7 Ti    0.00314    0.00359    2.29941
  8 Ti   -0.00183    0.07242   -0.82302
  9 O    -0.74887    0.00316   -0.01384
 10 O     0.74319    0.00993   -0.02501
 11 O    -0.01064    0.03094   -1.01775
 12 O    -0.00237   -0.06482    0.67962
 13 Ti   -0.00063    0.00823   -1.06387
 14 Ti   -0.00014   -0.06647   -1.18831
 15 O    -0.03889   -0.02775    0.23923
 16 O     0.04532   -0.01588    0.22706
 17 O     0.00717    0.04941    1.43654
 18 O     0.01387    0.12525    1.32052
 19 Ti    0.00002   -0.03018   -1.16083
 20 Ti    0.01848   -1.43813   -1.88856
 21 O    -0.28178    0.04659    0.26646
 22 O     0.27961    0.05397    0.24852
 23 O    -0.00439    0.41332    0.37719
 24 O     0.00001    0.00211    2.00731
 25 Ti   -0.00001   -0.01281   -3.12653
 26 Ti    0.00014   -0.00031    3.25589
 27 O    -2.38820    0.00156   -1.01924
 28 O     2.38798    0.00159   -1.01924
 29 O    -0.00068    0.00862    0.85113
 30 O    -0.00037    0.00453   -1.85467
 31 Ti    0.00198    0.00193    2.31370
 32 Ti   -0.00348   -0.02802   -0.86629
 33 O    -0.79196    0.03267    0.01848
 34 O     0.78859    0.02961    0.01171
 35 O    -0.01170    0.04140   -0.99393
 36 O    -0.00042   -0.01085    0.79711
 37 Ti   -0.00154    0.07260   -1.08209
 38 Ti    0.00104    0.01593   -1.27939
 39 O     0.01108   -0.00638    0.21932
 40 O     0.00202   -0.00408    0.21731
 41 O    -0.00698   -0.01485    1.08129
 42 O    -0.00196   -0.03960    1.42265
 43 Ti   -0.02334   -0.57418   -1.42052
 44 Ti    0.01820   -0.02106   -2.79362
 45 O    -0.84978    1.46907    0.99587
 46 O     0.86977    1.50273    1.05635
 47 O     0.05613    0.00470    0.92276
 48 O     0.00006   -0.00199    2.00807
 49 Ti   -0.00016    0.00495   -3.13305
 50 Ti    0.00014    0.00284    3.25896
 51 O    -2.38771   -0.00102   -1.01902
 52 O     2.38747   -0.00099   -1.01891
 53 O    -0.00125    0.01274    0.84683
 54 O    -0.00043   -0.00328   -1.85763
 55 Ti    0.00539    0.00043    2.31303
 56 Ti   -0.00402   -0.04467   -0.85115
 57 O    -0.79932    0.02260    0.03021
 58 O     0.79284    0.01974    0.01578
 59 O    -0.00869    0.04820   -1.02142
 60 O     0.00382    0.03706    0.66888
 61 Ti   -0.00919   -0.06551   -1.09518
 62 Ti   -0.00598    0.06362   -1.19487
 63 O    -0.00521   -0.02610    0.22552
 64 O     0.01161   -0.00950    0.21292
 65 O     0.00946   -0.03892    1.43183
 66 O     0.00188   -0.18459    1.31395
 67 Ti   -0.00482    0.69377   -1.36689
 68 Ti    0.02787    1.36631   -1.60887
 69 O    -0.91436   -1.56663    1.01562
 70 O     0.92271   -1.59796    1.05012
 71 O     0.00717   -0.43262    0.31227
 72 N     0.23893    0.14761   -0.30072
 73 N    -0.28494    0.10306   -0.45256
 74 O    -0.03247   -0.11547    0.45110

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.950948    3.692030   26.507883    ( 0.0000,  0.0000,  0.0000)
  73 N      3.284760    4.008225   25.468943    ( 0.0000,  0.0000,  0.0000)
  74 O      3.638641    4.364872   24.366990    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:40:25  -2.26   +inf  -615.584886    2      1      
iter:   2  11:43:21  -3.06  -3.74  -615.575278    2      1      
iter:   3  11:46:17  -3.50  -3.73  -615.587492    2      1      
iter:   4  11:49:12  -3.72  -3.79  -615.580664    2      1      
iter:   5  11:52:07  -4.01  -4.01  -615.580953    2      1      
iter:   6  11:55:01  -4.29  -4.14  -615.580831    3      1      
iter:   7  11:57:55  -4.54  -4.35  -615.581442    2      1      
iter:   8  12:00:49  -5.10  -4.50  -615.581967    2      1      
iter:   9  12:03:42  -5.35  -4.50  -615.580778    2      1      
iter:  10  12:06:36  -5.64  -4.59  -615.582350    2      1      
iter:  11  12:09:31  -5.98  -4.59  -615.581186    2      1      
iter:  12  12:12:25  -6.15  -4.82  -615.581615    2      1      
iter:  13  12:15:20  -6.49  -4.96  -615.581631    2      1      
iter:  14  12:18:15  -6.46  -5.07  -615.581425    2      1      
iter:  15  12:21:10  -6.83  -5.22  -615.581670    2      1      
iter:  16  12:24:04  -7.01  -5.25  -615.581487    2      1      
iter:  17  12:26:59  -7.13  -5.50  -615.581444    1      1      
iter:  18  12:29:53  -7.38  -5.48  -615.581435    2      1      
iter:  19  12:32:47  -7.53  -5.69  -615.581483    2      1      

Converged after 19 iterations.

Dipole moment: (-48.277030, -51.075120, 1.559317) |e|*Ang

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

Kinetic:       +652.328678
Potential:     -809.625085
External:        +0.000000
XC:            -489.812475
Entropy (-ST):   -0.280947
Local:          +31.667874
--------------------------
Free energy:   -615.721956
Extrapolated:  -615.581483

Fermi level: -5.27653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.50483    0.20166
  0   295     -5.48961    0.19864
  0   296     -5.09669    0.03157
  0   297     -4.95252    0.00837

  1   294     -5.54676    0.41652
  1   295     -5.51227    0.40601
  1   296     -5.07019    0.05009
  1   297     -4.93796    0.01455



Forces in eV/Ang:
  0 O    -0.00005    0.00214    2.00658
  1 Ti   -0.00011    0.00553   -3.13294
  2 Ti    0.00011   -0.00185    3.25955
  3 O    -2.38918   -0.00036   -1.01992
  4 O     2.38895   -0.00037   -1.01987
  5 O    -0.00012   -0.00240    0.82350
  6 O    -0.00037    0.00654   -1.85820
  7 Ti    0.00315    0.00362    2.29941
  8 Ti   -0.00183    0.07244   -0.82316
  9 O    -0.74893    0.00315   -0.01368
 10 O     0.74324    0.00992   -0.02485
 11 O    -0.01064    0.03093   -1.01747
 12 O    -0.00238   -0.06479    0.68002
 13 Ti   -0.00065    0.00859   -1.06417
 14 Ti   -0.00016   -0.06641   -1.18883
 15 O    -0.03892   -0.02786    0.23933
 16 O     0.04536   -0.01599    0.22717
 17 O     0.00708    0.04926    1.43657
 18 O     0.01398    0.12513    1.32072
 19 Ti   -0.00003   -0.02897   -1.16078
 20 Ti    0.01983   -1.43702   -1.88877
 21 O    -0.28184    0.04600    0.26624
 22 O     0.27949    0.05338    0.24846
 23 O    -0.00373    0.41265    0.37640
 24 O     0.00001    0.00211    2.00759
 25 Ti   -0.00001   -0.01283   -3.12655
 26 Ti    0.00014   -0.00031    3.25584
 27 O    -2.38820    0.00156   -1.01902
 28 O     2.38798    0.00159   -1.01902
 29 O    -0.00068    0.00861    0.85142
 30 O    -0.00037    0.00454   -1.85456
 31 Ti    0.00198    0.00192    2.31373
 32 Ti   -0.00348   -0.02803   -0.86646
 33 O    -0.79202    0.03268    0.01865
 34 O     0.78865    0.02962    0.01188
 35 O    -0.01170    0.04142   -0.99362
 36 O    -0.00041   -0.01073    0.79764
 37 Ti   -0.00150    0.07207   -1.08235
 38 Ti    0.00103    0.01583   -1.28001
 39 O     0.01106   -0.00633    0.21940
 40 O     0.00206   -0.00401    0.21737
 41 O    -0.00711   -0.01448    1.08162
 42 O    -0.00186   -0.03929    1.42309
 43 Ti   -0.02485   -0.57562   -1.42085
 44 Ti    0.02330   -0.02446   -2.79478
 45 O    -0.84894    1.46849    0.99196
 46 O     0.86907    1.50361    1.05804
 47 O     0.05943    0.00647    0.92265
 48 O     0.00006   -0.00200    2.00834
 49 Ti   -0.00016    0.00497   -3.13307
 50 Ti    0.00014    0.00284    3.25891
 51 O    -2.38771   -0.00102   -1.01881
 52 O     2.38746   -0.00099   -1.01869
 53 O    -0.00126    0.01273    0.84712
 54 O    -0.00042   -0.00328   -1.85753
 55 Ti    0.00539    0.00041    2.31305
 56 Ti   -0.00402   -0.04467   -0.85131
 57 O    -0.79937    0.02260    0.03038
 58 O     0.79290    0.01974    0.01595
 59 O    -0.00869    0.04820   -1.02109
 60 O     0.00381    0.03696    0.66932
 61 Ti   -0.00920   -0.06540   -1.09594
 62 Ti   -0.00597    0.06369   -1.19560
 63 O    -0.00517   -0.02605    0.22563
 64 O     0.01159   -0.00947    0.21302
 65 O     0.00943   -0.03907    1.43256
 66 O     0.00191   -0.18486    1.31446
 67 Ti   -0.00524    0.69411   -1.36749
 68 Ti    0.02827    1.36819   -1.60978
 69 O    -0.91494   -1.56710    1.01776
 70 O     0.92353   -1.59895    1.05367
 71 O     0.00742   -0.43356    0.31230
 72 N     0.14882    0.11595   -0.29541
 73 N    -0.20838    0.07820   -0.38929
 74 O    -0.07827   -0.10489    0.33545

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.942960    3.699233   26.511701    ( 0.0000,  0.0000,  0.0000)
  73 N      3.283389    3.996170   25.469815    ( 0.0000,  0.0000,  0.0000)
  74 O      3.666498    4.336832   24.373135    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:42:32  -2.26   +inf  -615.566974    2      1      
iter:   2  12:45:26  -3.05  -3.63  -615.594980    3      1      
iter:   3  12:48:20  -3.51  -3.62  -615.579548    2      1      
iter:   4  12:51:15  -3.81  -3.88  -615.579562    2      1      
iter:   5  12:54:09  -3.93  -3.97  -615.582945    2      1      
iter:   6  12:57:03  -4.27  -4.07  -615.581902    2      1      
iter:   7  12:59:57  -4.55  -4.17  -615.580649    2      1      
iter:   8  13:02:51  -4.98  -4.40  -615.579168    2      1      
iter:   9  13:05:45  -5.29  -4.47  -615.581123    2      1      
iter:  10  13:08:39  -5.56  -4.55  -615.579599    2      1      
iter:  11  13:11:33  -5.74  -4.71  -615.580310    2      1      
iter:  12  13:14:27  -6.03  -4.89  -615.580162    2      1      
iter:  13  13:17:21  -6.30  -5.04  -615.580130    2      1      
iter:  14  13:20:15  -6.66  -5.11  -615.580225    2      1      
iter:  15  13:23:09  -6.75  -5.26  -615.580160    2      1      
iter:  16  13:26:02  -7.06  -5.43  -615.580260    2      1      
iter:  17  13:28:56  -7.32  -5.48  -615.580038    2      1      
iter:  18  13:31:50  -7.40  -5.58  -615.580245    2      1      

Converged after 18 iterations.

Dipole moment: (-48.277368, -51.076413, 1.554734) |e|*Ang

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

Kinetic:       +652.449717
Potential:     -809.720896
External:        +0.000000
XC:            -489.832083
Entropy (-ST):   -0.280614
Local:          +31.663324
--------------------------
Free energy:   -615.720552
Extrapolated:  -615.580245

Fermi level: -5.28074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.50905    0.20166
  0   295     -5.49384    0.19864
  0   296     -5.10151    0.03173
  0   297     -4.95561    0.00828

  1   294     -5.55102    0.41653
  1   295     -5.51650    0.40601
  1   296     -5.07503    0.05037
  1   297     -4.94106    0.01440



Forces in eV/Ang:
  0 O    -0.00005    0.00214    2.00673
  1 Ti   -0.00011    0.00553   -3.13274
  2 Ti    0.00011   -0.00185    3.25941
  3 O    -2.38923   -0.00036   -1.01990
  4 O     2.38901   -0.00037   -1.01985
  5 O    -0.00012   -0.00240    0.82364
  6 O    -0.00037    0.00654   -1.85814
  7 Ti    0.00314    0.00361    2.29944
  8 Ti   -0.00182    0.07242   -0.82319
  9 O    -0.74891    0.00316   -0.01367
 10 O     0.74323    0.00993   -0.02484
 11 O    -0.01064    0.03093   -1.01748
 12 O    -0.00238   -0.06482    0.68006
 13 Ti   -0.00064    0.00885   -1.06410
 14 Ti   -0.00019   -0.06630   -1.18837
 15 O    -0.03886   -0.02792    0.23936
 16 O     0.04531   -0.01604    0.22721
 17 O     0.00696    0.04920    1.43618
 18 O     0.01412    0.12503    1.32052
 19 Ti   -0.00018   -0.02786   -1.16037
 20 Ti    0.02121   -1.43542   -1.88774
 21 O    -0.28219    0.04560    0.26629
 22 O     0.27972    0.05293    0.24862
 23 O    -0.00337    0.41238    0.37538
 24 O     0.00001    0.00211    2.00776
 25 Ti   -0.00001   -0.01285   -3.12635
 26 Ti    0.00014   -0.00030    3.25571
 27 O    -2.38824    0.00156   -1.01900
 28 O     2.38802    0.00159   -1.01900
 29 O    -0.00068    0.00861    0.85155
 30 O    -0.00037    0.00454   -1.85450
 31 Ti    0.00198    0.00192    2.31375
 32 Ti   -0.00347   -0.02801   -0.86650
 33 O    -0.79200    0.03268    0.01865
 34 O     0.78863    0.02962    0.01187
 35 O    -0.01169    0.04142   -0.99362
 36 O    -0.00040   -0.01067    0.79767
 37 Ti   -0.00145    0.07182   -1.08194
 38 Ti    0.00100    0.01565   -1.27982
 39 O     0.01107   -0.00629    0.21947
 40 O     0.00205   -0.00396    0.21739
 41 O    -0.00726   -0.01410    1.08141
 42 O    -0.00177   -0.03900    1.42309
 43 Ti   -0.02681   -0.57721   -1.42054
 44 Ti    0.02939   -0.02893   -2.79345
 45 O    -0.84837    1.46815    0.98882
 46 O     0.86912    1.50439    1.05957
 47 O     0.06159    0.00764    0.92210
 48 O     0.00006   -0.00200    2.00849
 49 Ti   -0.00016    0.00500   -3.13286
 50 Ti    0.00014    0.00284    3.25878
 51 O    -2.38776   -0.00102   -1.01878
 52 O     2.38751   -0.00099   -1.01867
 53 O    -0.00126    0.01272    0.84727
 54 O    -0.00043   -0.00328   -1.85746
 55 Ti    0.00539    0.00042    2.31306
 56 Ti   -0.00401   -0.04466   -0.85134
 57 O    -0.79935    0.02259    0.03038
 58 O     0.79288    0.01973    0.01595
 59 O    -0.00869    0.04819   -1.02108
 60 O     0.00381    0.03695    0.66940
 61 Ti   -0.00918   -0.06549   -1.09604
 62 Ti   -0.00599    0.06376   -1.19559
 63 O    -0.00511   -0.02603    0.22572
 64 O     0.01153   -0.00947    0.21309
 65 O     0.00938   -0.03919    1.43303
 66 O     0.00197   -0.18513    1.31453
 67 Ti   -0.00594    0.69463   -1.36794
 68 Ti    0.02859    1.36987   -1.61037
 69 O    -0.91555   -1.56796    1.01956
 70 O     0.92447   -1.59973    1.05629
 71 O     0.00752   -0.43429    0.31223
 72 N     0.08583    0.09086   -0.27391
 73 N    -0.07843    0.07205   -0.33838
 74 O    -0.12022   -0.07490    0.25954

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.934252    3.706820   26.513952    ( 0.0000,  0.0000,  0.0000)
  73 N      3.283921    3.983897   25.469995    ( 0.0000,  0.0000,  0.0000)
  74 O      3.692869    4.307605   24.380231    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:40:22  -2.27   +inf  -615.573216    2      1      
iter:   2  13:43:18  -3.08  -3.75  -615.581886    2      1      
iter:   3  13:46:15  -3.51  -3.78  -615.569017    2      1      
iter:   4  13:49:10  -3.70  -3.72  -615.580469    2      1      
iter:   5  13:52:05  -4.06  -3.99  -615.576840    2      1      
iter:   6  13:54:58  -4.24  -4.15  -615.576718    2      1      
iter:   7  13:57:52  -4.47  -4.36  -615.578000    2      1      
iter:   8  14:00:47  -5.10  -4.52  -615.578195    2      1      
iter:   9  14:03:40  -5.29  -4.57  -615.577572    2      1      
iter:  10  14:06:33  -5.71  -4.68  -615.578523    2      1      
iter:  11  14:09:26  -5.91  -4.71  -615.576738    2      1      
iter:  12  14:12:20  -6.17  -4.82  -615.577775    2      1      
iter:  13  14:15:14  -6.47  -5.09  -615.577734    2      1      
iter:  14  14:18:09  -6.68  -5.15  -615.577713    2      1      
iter:  15  14:21:03  -6.79  -5.22  -615.577563    2      1      
iter:  16  14:23:57  -7.02  -5.35  -615.577602    2      1      
iter:  17  14:26:50  -7.27  -5.52  -615.577687    2      1      
iter:  18  14:29:44  -7.36  -5.61  -615.577627    2      1      
iter:  19  14:32:38  -7.44  -5.66  -615.577696    2      1      

Converged after 19 iterations.

Dipole moment: (-48.276368, -51.077083, 1.544644) |e|*Ang

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

Kinetic:       +652.735583
Potential:     -809.942627
External:        +0.000000
XC:            -489.889998
Entropy (-ST):   -0.280508
Local:          +31.659601
--------------------------
Free energy:   -615.717950
Extrapolated:  -615.577696

Fermi level: -5.29012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.51824    0.20162
  0   295     -5.50304    0.19860
  0   296     -5.11204    0.03204
  0   297     -4.96312    0.00814

  1   294     -5.56027    0.41650
  1   295     -5.52569    0.40595
  1   296     -5.08565    0.05093
  1   297     -4.94863    0.01415



Forces in eV/Ang:
  0 O    -0.00005    0.00214    2.00688
  1 Ti   -0.00011    0.00552   -3.13285
  2 Ti    0.00011   -0.00185    3.25929
  3 O    -2.38910   -0.00036   -1.01983
  4 O     2.38888   -0.00037   -1.01978
  5 O    -0.00013   -0.00239    0.82346
  6 O    -0.00037    0.00654   -1.85824
  7 Ti    0.00314    0.00362    2.29939
  8 Ti   -0.00182    0.07245   -0.82290
  9 O    -0.74890    0.00317   -0.01375
 10 O     0.74321    0.00994   -0.02491
 11 O    -0.01064    0.03091   -1.01765
 12 O    -0.00239   -0.06481    0.67966
 13 Ti   -0.00065    0.00913   -1.06389
 14 Ti   -0.00022   -0.06625   -1.18798
 15 O    -0.03881   -0.02801    0.23922
 16 O     0.04527   -0.01613    0.22707
 17 O     0.00686    0.04904    1.43573
 18 O     0.01424    0.12498    1.31994
 19 Ti   -0.00020   -0.02660   -1.15943
 20 Ti    0.02264   -1.43464   -1.88775
 21 O    -0.28240    0.04495    0.26567
 22 O     0.27977    0.05233    0.24822
 23 O    -0.00260    0.41186    0.37351
 24 O     0.00001    0.00210    2.00792
 25 Ti   -0.00001   -0.01287   -3.12646
 26 Ti    0.00014   -0.00031    3.25560
 27 O    -2.38811    0.00156   -1.01893
 28 O     2.38789    0.00159   -1.01893
 29 O    -0.00069    0.00860    0.85134
 30 O    -0.00037    0.00453   -1.85460
 31 Ti    0.00198    0.00194    2.31371
 32 Ti   -0.00346   -0.02800   -0.86612
 33 O    -0.79198    0.03267    0.01857
 34 O     0.78861    0.02961    0.01180
 35 O    -0.01169    0.04143   -0.99376
 36 O    -0.00038   -0.01060    0.79721
 37 Ti   -0.00140    0.07156   -1.08153
 38 Ti    0.00097    0.01558   -1.27965
 39 O     0.01103   -0.00625    0.21931
 40 O     0.00211   -0.00390    0.21719
 41 O    -0.00743   -0.01378    1.08022
 42 O    -0.00166   -0.03870    1.42281
 43 Ti   -0.02821   -0.57902   -1.42011
 44 Ti    0.03623   -0.03224   -2.79427
 45 O    -0.84772    1.46775    0.98455
 46 O     0.86892    1.50579    1.06091
 47 O     0.06492    0.00954    0.92098
 48 O     0.00006   -0.00200    2.00863
 49 Ti   -0.00016    0.00503   -3.13297
 50 Ti    0.00014    0.00284    3.25866
 51 O    -2.38763   -0.00102   -1.01871
 52 O     2.38739   -0.00099   -1.01860
 53 O    -0.00126    0.01272    0.84709
 54 O    -0.00042   -0.00327   -1.85756
 55 Ti    0.00539    0.00039    2.31304
 56 Ti   -0.00401   -0.04469   -0.85104
 57 O    -0.79934    0.02259    0.03031
 58 O     0.79286    0.01973    0.01588
 59 O    -0.00868    0.04820   -1.02121
 60 O     0.00379    0.03691    0.66908
 61 Ti   -0.00917   -0.06561   -1.09609
 62 Ti   -0.00598    0.06378   -1.19537
 63 O    -0.00511   -0.02597    0.22559
 64 O     0.01153   -0.00943    0.21296
 65 O     0.00933   -0.03929    1.43317
 66 O     0.00200   -0.18540    1.31428
 67 Ti   -0.00617    0.69524   -1.36730
 68 Ti    0.02888    1.37177   -1.61063
 69 O    -0.91672   -1.56871    1.02169
 70 O     0.92571   -1.60080    1.05969
 71 O     0.00776   -0.43554    0.31151
 72 N     0.06775    0.01356   -0.22252
 73 N    -0.03529    0.07216   -0.15570
 74 O    -0.15238   -0.02901    0.07788

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.929650    3.710288   26.512568    ( 0.0000,  0.0000,  0.0000)
  73 N      3.285815    3.977809   25.470122    ( 0.0000,  0.0000,  0.0000)
  74 O      3.703378    4.290426   24.384241    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:42:22  -2.84   +inf  -615.612069    3      1      
iter:   2  14:45:18  -3.63  -3.39  -615.547869    3      1      
iter:   3  14:48:15  -4.14  -3.37  -615.579963    3      1      
iter:   4  14:51:12  -4.20  -3.81  -615.569484    3      1      
iter:   5  14:54:08  -4.44  -3.85  -615.592173    3      1      
iter:   6  14:57:03  -4.80  -3.77  -615.586677    2      1      
iter:   7  14:59:58  -4.95  -3.90  -615.569438    2      1      
iter:   8  15:02:52  -5.11  -4.03  -615.578684    3      1      
iter:   9  15:05:47  -5.86  -4.32  -615.576045    2      1      
iter:  10  15:08:43  -5.96  -4.48  -615.576016    2      1      
iter:  11  15:11:37  -6.17  -4.72  -615.576265    2      1      
iter:  12  15:14:31  -6.68  -4.84  -615.576374    2      1      
iter:  13  15:17:25  -6.78  -4.91  -615.576451    2      1      
iter:  14  15:20:20  -7.10  -5.05  -615.576570    2      1      
iter:  15  15:23:14  -7.42  -5.18  -615.576298    2      1      

Converged after 15 iterations.

Dipole moment: (-48.274850, -51.076823, 1.536749) |e|*Ang

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

Kinetic:       +653.272006
Potential:     -810.352122
External:        +0.000000
XC:            -490.015616
Entropy (-ST):   -0.280677
Local:          +31.659774
--------------------------
Free energy:   -615.716636
Extrapolated:  -615.576298

Fermi level: -5.29759

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.52541    0.20157
  0   295     -5.51026    0.19855
  0   296     -5.12031    0.03227
  0   297     -4.96964    0.00806

  1   294     -5.56762    0.41646
  1   295     -5.53290    0.40586
  1   296     -5.09399    0.05132
  1   297     -4.95521    0.01403



Forces in eV/Ang:
  0 O    -0.00005    0.00215    2.00649
  1 Ti   -0.00011    0.00552   -3.13331
  2 Ti    0.00011   -0.00185    3.25879
  3 O    -2.38878   -0.00036   -1.02016
  4 O     2.38855   -0.00037   -1.02010
  5 O    -0.00013   -0.00239    0.82323
  6 O    -0.00037    0.00653   -1.85828
  7 Ti    0.00313    0.00368    2.29966
  8 Ti   -0.00181    0.07245   -0.82272
  9 O    -0.74883    0.00317   -0.01367
 10 O     0.74315    0.00994   -0.02483
 11 O    -0.01063    0.03090   -1.01764
 12 O    -0.00240   -0.06480    0.67955
 13 Ti   -0.00068    0.00938   -1.06322
 14 Ti   -0.00021   -0.06621   -1.18669
 15 O    -0.03888   -0.02801    0.23937
 16 O     0.04535   -0.01612    0.22723
 17 O     0.00677    0.04894    1.43526
 18 O     0.01428    0.12483    1.32009
 19 Ti   -0.00038   -0.02590   -1.15755
 20 Ti    0.02329   -1.43401   -1.88526
 21 O    -0.28275    0.04519    0.26740
 22 O     0.28021    0.05247    0.24982
 23 O    -0.00276    0.41230    0.37458
 24 O     0.00001    0.00211    2.00753
 25 Ti   -0.00001   -0.01288   -3.12693
 26 Ti    0.00014   -0.00031    3.25508
 27 O    -2.38779    0.00156   -1.01925
 28 O     2.38757    0.00159   -1.01925
 29 O    -0.00069    0.00860    0.85107
 30 O    -0.00037    0.00453   -1.85466
 31 Ti    0.00198    0.00187    2.31399
 32 Ti   -0.00346   -0.02805   -0.86592
 33 O    -0.79192    0.03266    0.01865
 34 O     0.78855    0.02960    0.01188
 35 O    -0.01169    0.04142   -0.99382
 36 O    -0.00037   -0.01060    0.79699
 37 Ti   -0.00139    0.07167   -1.08053
 38 Ti    0.00095    0.01546   -1.27858
 39 O     0.01092   -0.00630    0.21945
 40 O     0.00225   -0.00393    0.21731
 41 O    -0.00750   -0.01350    1.08019
 42 O    -0.00179   -0.03839    1.42292
 43 Ti   -0.02934   -0.58061   -1.41827
 44 Ti    0.03989   -0.03454   -2.79833
 45 O    -0.84760    1.46736    0.98579
 46 O     0.86963    1.50598    1.06396
 47 O     0.06560    0.00942    0.92232
 48 O     0.00006   -0.00201    2.00823
 49 Ti   -0.00016    0.00505   -3.13347
 50 Ti    0.00014    0.00285    3.25815
 51 O    -2.38730   -0.00102   -1.01904
 52 O     2.38706   -0.00099   -1.01893
 53 O    -0.00126    0.01272    0.84685
 54 O    -0.00043   -0.00326   -1.85761
 55 Ti    0.00539    0.00041    2.31326
 56 Ti   -0.00400   -0.04463   -0.85089
 57 O    -0.79928    0.02260    0.03036
 58 O     0.79280    0.01974    0.01594
 59 O    -0.00868    0.04821   -1.02123
 60 O     0.00379    0.03694    0.66891
 61 Ti   -0.00918   -0.06599   -1.09516
 62 Ti   -0.00597    0.06385   -1.19424
 63 O    -0.00521   -0.02592    0.22581
 64 O     0.01164   -0.00940    0.21316
 65 O     0.00928   -0.03932    1.43352
 66 O     0.00202   -0.18562    1.31447
 67 Ti   -0.00678    0.69612   -1.36677
 68 Ti    0.02894    1.37297   -1.60987
 69 O    -0.91692   -1.56937    1.02388
 70 O     0.92611   -1.60098    1.06196
 71 O     0.00762   -0.43571    0.31289
 72 N    -0.02830   -0.03509   -0.04989
 73 N    -0.08390    0.07585   -0.09239
 74 O    -0.04663    0.01885   -0.20592

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.919510    3.716680   26.511772    ( 0.0000,  0.0000,  0.0000)
  73 N      3.285696    3.966291   25.469737    ( 0.0000,  0.0000,  0.0000)
  74 O      3.726670    4.257918   24.385065    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:38:20  -2.28   +inf  -615.553054    3      1      
iter:   2  15:41:18  -3.07  -3.51  -615.601488    3      1      
iter:   3  15:44:13  -3.52  -3.48  -615.575769    2      1      
iter:   4  15:47:08  -3.83  -3.83  -615.570483    2      1      
iter:   5  15:50:01  -3.93  -3.91  -615.583655    2      1      
iter:   6  15:52:55  -4.25  -3.83  -615.576410    2      1      
iter:   7  15:55:49  -4.56  -4.12  -615.579758    2      1      
iter:   8  15:58:42  -5.01  -4.08  -615.573445    2      1      
iter:   9  16:01:36  -5.34  -4.52  -615.573260    2      1      
iter:  10  16:04:31  -5.51  -4.56  -615.572562    2      1      
iter:  11  16:07:25  -5.94  -4.79  -615.573073    2      1      
iter:  12  16:10:19  -6.15  -4.90  -615.573064    2      1      
iter:  13  16:13:15  -6.29  -4.97  -615.573304    2      1      
iter:  14  16:16:10  -6.67  -5.03  -615.573199    2      1      
iter:  15  16:19:05  -6.80  -5.25  -615.573203    2      1      
iter:  16  16:22:00  -6.96  -5.31  -615.573189    2      1      
iter:  17  16:24:55  -7.42  -5.48  -615.573152    2      1      

Converged after 17 iterations.

Dipole moment: (-48.275552, -51.078690, 1.536092) |e|*Ang

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

Kinetic:       +653.307620
Potential:     -810.397375
External:        +0.000000
XC:            -490.003575
Entropy (-ST):   -0.280310
Local:          +31.660333
--------------------------
Free energy:   -615.713307
Extrapolated:  -615.573152

Fermi level: -5.29826

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.52611    0.20157
  0   295     -5.51094    0.19855
  0   296     -5.12192    0.03252
  0   297     -4.96818    0.00790

  1   294     -5.56824    0.41645
  1   295     -5.53359    0.40587
  1   296     -5.09571    0.05180
  1   297     -4.95385    0.01375



Forces in eV/Ang:
  0 O    -0.00005    0.00214    2.00671
  1 Ti   -0.00011    0.00551   -3.13275
  2 Ti    0.00011   -0.00185    3.25862
  3 O    -2.38892   -0.00036   -1.02006
  4 O     2.38870   -0.00037   -1.02001
  5 O    -0.00013   -0.00238    0.82316
  6 O    -0.00037    0.00652   -1.85837
  7 Ti    0.00313    0.00365    2.29971
  8 Ti   -0.00180    0.07249   -0.82195
  9 O    -0.74886    0.00316   -0.01392
 10 O     0.74317    0.00993   -0.02509
 11 O    -0.01063    0.03089   -1.01810
 12 O    -0.00240   -0.06483    0.67888
 13 Ti   -0.00068    0.00967   -1.06289
 14 Ti   -0.00023   -0.06588   -1.18628
 15 O    -0.03872   -0.02814    0.23901
 16 O     0.04519   -0.01625    0.22687
 17 O     0.00668    0.04881    1.43415
 18 O     0.01447    0.12478    1.31869
 19 Ti   -0.00032   -0.02487   -1.15777
 20 Ti    0.02470   -1.43156   -1.88474
 21 O    -0.28287    0.04419    0.26592
 22 O     0.28007    0.05153    0.24860
 23 O    -0.00205    0.41117    0.37177
 24 O     0.00001    0.00211    2.00776
 25 Ti   -0.00001   -0.01290   -3.12634
 26 Ti    0.00014   -0.00031    3.25493
 27 O    -2.38793    0.00156   -1.01916
 28 O     2.38771    0.00159   -1.01916
 29 O    -0.00069    0.00860    0.85099
 30 O    -0.00037    0.00454   -1.85475
 31 Ti    0.00197    0.00194    2.31408
 32 Ti   -0.00345   -0.02802   -0.86502
 33 O    -0.79194    0.03266    0.01839
 34 O     0.78857    0.02960    0.01163
 35 O    -0.01169    0.04145   -0.99421
 36 O    -0.00036   -0.01045    0.79609
 37 Ti   -0.00137    0.07153   -1.07970
 38 Ti    0.00098    0.01518   -1.27829
 39 O     0.01089   -0.00620    0.21917
 40 O     0.00228   -0.00384    0.21698
 41 O    -0.00768   -0.01316    1.07776
 42 O    -0.00151   -0.03817    1.42192
 43 Ti   -0.03094   -0.58093   -1.41840
 44 Ti    0.04663   -0.04210   -2.79398
 45 O    -0.84677    1.46702    0.97872
 46 O     0.86912    1.50741    1.06173
 47 O     0.06769    0.01147    0.91936
 48 O     0.00006   -0.00200    2.00845
 49 Ti   -0.00016    0.00507   -3.13286
 50 Ti    0.00014    0.00284    3.25799
 51 O    -2.38745   -0.00102   -1.01894
 52 O     2.38720   -0.00099   -1.01883
 53 O    -0.00126    0.01271    0.84680
 54 O    -0.00042   -0.00327   -1.85771
 55 Ti    0.00538    0.00037    2.31333
 56 Ti   -0.00400   -0.04468   -0.85013
 57 O    -0.79929    0.02262    0.03012
 58 O     0.79281    0.01975    0.01569
 59 O    -0.00869    0.04819   -1.02163
 60 O     0.00379    0.03686    0.66832
 61 Ti   -0.00919   -0.06628   -1.09500
 62 Ti   -0.00597    0.06379   -1.19440
 63 O    -0.00512   -0.02589    0.22548
 64 O     0.01155   -0.00936    0.21280
 65 O     0.00926   -0.03942    1.43302
 66 O     0.00208   -0.18575    1.31350
 67 Ti   -0.00697    0.69545   -1.36654
 68 Ti    0.02912    1.37423   -1.61087
 69 O    -0.91833   -1.57000    1.02384
 70 O     0.92702   -1.60167    1.06293
 71 O     0.00788   -0.43660    0.31142
 72 N    -0.07608   -0.13807    0.07885
 73 N     0.00940    0.09888   -0.29338
 74 O    -0.12124   -0.03187   -0.08666

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.909151    3.720763   26.510916    ( 0.0000,  0.0000,  0.0000)
  73 N      3.286475    3.955531   25.467781    ( 0.0000,  0.0000,  0.0000)
  74 O      3.745195    4.226542   24.385182    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:42:41  -2.38   +inf  -615.538402    3      1      
iter:   2  16:45:36  -3.15  -3.32  -615.624095    3      1      
iter:   3  16:48:30  -3.63  -3.31  -615.579239    3      1      
iter:   4  16:51:25  -3.89  -3.70  -615.560325    3      1      
iter:   5  16:54:19  -4.05  -3.73  -615.597727    2      1      
iter:   6  16:57:13  -4.24  -3.55  -615.587403    3      1      
iter:   7  17:00:08  -4.54  -3.72  -615.585684    2      1      
iter:   8  17:03:02  -4.79  -3.78  -615.572160    2      1      
iter:   9  17:05:56  -5.18  -4.32  -615.570576    2      1      
iter:  10  17:08:50  -5.49  -4.46  -615.570654    2      1      
iter:  11  17:11:44  -5.74  -4.66  -615.570162    2      1      
iter:  12  17:14:37  -6.14  -4.76  -615.570962    2      1      
iter:  13  17:17:32  -6.37  -4.81  -615.570562    2      1      
iter:  14  17:20:26  -6.69  -4.98  -615.570662    2      1      
iter:  15  17:23:20  -6.81  -5.03  -615.570398    2      1      
iter:  16  17:26:13  -7.19  -5.23  -615.570538    2      1      
iter:  17  17:29:07  -7.42  -5.36  -615.570526    2      1      

Converged after 17 iterations.

Dipole moment: (-48.274952, -51.079520, 1.529207) |e|*Ang

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

Kinetic:       +653.134558
Potential:     -810.269054
External:        +0.000000
XC:            -489.955807
Entropy (-ST):   -0.280395
Local:          +31.659975
--------------------------
Free energy:   -615.710723
Extrapolated:  -615.570526

Fermi level: -5.30471

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.53211    0.20149
  0   295     -5.51702    0.19847
  0   296     -5.12957    0.03286
  0   297     -4.97233    0.00773

  1   294     -5.57455    0.41641
  1   295     -5.53967    0.40574
  1   296     -5.10354    0.05244
  1   297     -4.95813    0.01347



Forces in eV/Ang:
  0 O    -0.00005    0.00213    2.00681
  1 Ti   -0.00011    0.00551   -3.13176
  2 Ti    0.00011   -0.00186    3.25902
  3 O    -2.38886   -0.00035   -1.01992
  4 O     2.38864   -0.00037   -1.01987
  5 O    -0.00013   -0.00237    0.82306
  6 O    -0.00037    0.00654   -1.85865
  7 Ti    0.00313    0.00366    2.30039
  8 Ti   -0.00180    0.07252   -0.82062
  9 O    -0.74877    0.00318   -0.01396
 10 O     0.74308    0.00995   -0.02513
 11 O    -0.01063    0.03090   -1.01853
 12 O    -0.00240   -0.06476    0.67801
 13 Ti   -0.00068    0.00997   -1.06191
 14 Ti   -0.00027   -0.06576   -1.18485
 15 O    -0.03869   -0.02819    0.23870
 16 O     0.04517   -0.01629    0.22658
 17 O     0.00660    0.04868    1.43294
 18 O     0.01454    0.12460    1.31763
 19 Ti   -0.00056   -0.02347   -1.15711
 20 Ti    0.02610   -1.42970   -1.88360
 21 O    -0.28305    0.04371    0.26544
 22 O     0.28018    0.05102    0.24821
 23 O    -0.00170    0.41078    0.36983
 24 O     0.00001    0.00210    2.00787
 25 Ti   -0.00001   -0.01292   -3.12533
 26 Ti    0.00014   -0.00031    3.25533
 27 O    -2.38787    0.00156   -1.01901
 28 O     2.38765    0.00159   -1.01901
 29 O    -0.00069    0.00859    0.85084
 30 O    -0.00037    0.00453   -1.85502
 31 Ti    0.00197    0.00195    2.31476
 32 Ti   -0.00345   -0.02801   -0.86355
 33 O    -0.79185    0.03264    0.01836
 34 O     0.78848    0.02959    0.01160
 35 O    -0.01168    0.04143   -0.99463
 36 O    -0.00035   -0.01043    0.79500
 37 Ti   -0.00129    0.07176   -1.07816
 38 Ti    0.00092    0.01516   -1.27699
 39 O     0.01084   -0.00618    0.21884
 40 O     0.00234   -0.00380    0.21664
 41 O    -0.00780   -0.01280    1.07560
 42 O    -0.00151   -0.03765    1.42114
 43 Ti   -0.03269   -0.58230   -1.41749
 44 Ti    0.05236   -0.04862   -2.79613
 45 O    -0.84600    1.46673    0.97401
 46 O     0.86939    1.50870    1.06141
 47 O     0.06937    0.01259    0.91757
 48 O     0.00006   -0.00200    2.00855
 49 Ti   -0.00016    0.00510   -3.13185
 50 Ti    0.00014    0.00285    3.25838
 51 O    -2.38739   -0.00102   -1.01880
 52 O     2.38714   -0.00099   -1.01869
 53 O    -0.00126    0.01271    0.84669
 54 O    -0.00042   -0.00326   -1.85798
 55 Ti    0.00538    0.00034    2.31403
 56 Ti   -0.00399   -0.04470   -0.84878
 57 O    -0.79921    0.02261    0.03008
 58 O     0.79273    0.01974    0.01566
 59 O    -0.00868    0.04819   -1.02202
 60 O     0.00378    0.03680    0.66749
 61 Ti   -0.00916   -0.06689   -1.09380
 62 Ti   -0.00598    0.06367   -1.19312
 63 O    -0.00517   -0.02584    0.22525
 64 O     0.01160   -0.00934    0.21258
 65 O     0.00923   -0.03954    1.43281
 66 O     0.00210   -0.18611    1.31279
 67 Ti   -0.00745    0.69543   -1.36688
 68 Ti    0.02927    1.37568   -1.61183
 69 O    -0.91933   -1.57111    1.02454
 70 O     0.92781   -1.60229    1.06422
 71 O     0.00787   -0.43727    0.31032
 72 N    -0.07618   -0.10362   -0.06053
 73 N    -0.02178    0.09419   -0.10844
 74 O    -0.16841    0.00147   -0.09417

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.906620    3.718310   26.507241    ( 0.0000,  0.0000,  0.0000)
  73 N      3.287282    3.956506   25.466186    ( 0.0000,  0.0000,  0.0000)
  74 O      3.738589    4.222875   24.381228    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:08:11  -3.47   +inf  -615.600693    3      1      
iter:   2  18:11:07  -4.02  -3.54  -615.545982    3      1      
iter:   3  18:14:04  -4.46  -3.49  -615.574484    3      1      
iter:   4  18:17:00  -4.73  -4.09  -615.570082    2      1      
iter:   5  18:19:55  -4.81  -4.17  -615.582721    3      1      
iter:   6  18:22:50  -5.10  -3.96  -615.579322    2      1      
iter:   7  18:25:44  -5.33  -4.08  -615.567849    2      1      
iter:   8  18:28:40  -5.63  -4.22  -615.573212    2      1      
iter:   9  18:31:34  -6.23  -4.65  -615.572197    2      1      
iter:  10  18:34:30  -6.42  -4.70  -615.572570    2      1      
iter:  11  18:37:25  -6.67  -4.94  -615.572567    2      1      
iter:  12  18:40:20  -7.11  -5.12  -615.572571    2      1      
iter:  13  18:43:01  -7.26  -5.19  -615.572574    2      1      
iter:  14  18:45:42  -7.58  -5.41  -615.572440    2      1      

Converged after 14 iterations.

Dipole moment: (-48.273979, -51.078980, 1.528102) |e|*Ang

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

Kinetic:       +653.288258
Potential:     -810.380337
External:        +0.000000
XC:            -490.000425
Entropy (-ST):   -0.280529
Local:          +31.660328
--------------------------
Free energy:   -615.712705
Extrapolated:  -615.572440

Fermi level: -5.30585

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.53321    0.20148
  0   295     -5.51811    0.19846
  0   296     -5.13071    0.03286
  0   297     -4.97364    0.00774

  1   294     -5.57564    0.41640
  1   295     -5.54076    0.40572
  1   296     -5.10468    0.05244
  1   297     -4.95944    0.01349



Forces in eV/Ang:
  0 O    -0.00005    0.00214    2.00632
  1 Ti   -0.00011    0.00551   -3.13283
  2 Ti    0.00011   -0.00185    3.25868
  3 O    -2.38860   -0.00036   -1.02004
  4 O     2.38837   -0.00037   -1.01999
  5 O    -0.00013   -0.00238    0.82274
  6 O    -0.00037    0.00652   -1.85858
  7 Ti    0.00313    0.00367    2.29980
  8 Ti   -0.00180    0.07251   -0.82135
  9 O    -0.74872    0.00317   -0.01397
 10 O     0.74303    0.00994   -0.02513
 11 O    -0.01063    0.03087   -1.01861
 12 O    -0.00241   -0.06488    0.67784
 13 Ti   -0.00068    0.01002   -1.06203
 14 Ti   -0.00028   -0.06576   -1.18484
 15 O    -0.03868   -0.02821    0.23880
 16 O     0.04516   -0.01631    0.22667
 17 O     0.00662    0.04849    1.43300
 18 O     0.01451    0.12439    1.31796
 19 Ti   -0.00047   -0.02326   -1.15637
 20 Ti    0.02588   -1.42958   -1.88250
 21 O    -0.28311    0.04372    0.26642
 22 O     0.28026    0.05107    0.24922
 23 O    -0.00152    0.41093    0.37153
 24 O     0.00001    0.00211    2.00738
 25 Ti   -0.00001   -0.01290   -3.12643
 26 Ti    0.00014   -0.00031    3.25499
 27 O    -2.38761    0.00156   -1.01913
 28 O     2.38739    0.00159   -1.01914
 29 O    -0.00069    0.00859    0.85049
 30 O    -0.00037    0.00454   -1.85495
 31 Ti    0.00197    0.00194    2.31418
 32 Ti   -0.00345   -0.02801   -0.86425
 33 O    -0.79180    0.03263    0.01835
 34 O     0.78843    0.02958    0.01158
 35 O    -0.01168    0.04144   -0.99477
 36 O    -0.00035   -0.01041    0.79475
 37 Ti   -0.00129    0.07189   -1.07824
 38 Ti    0.00091    0.01520   -1.27695
 39 O     0.01075   -0.00624    0.21890
 40 O     0.00243   -0.00386    0.21670
 41 O    -0.00775   -0.01275    1.07561
 42 O    -0.00152   -0.03752    1.42139
 43 Ti   -0.03198   -0.58234   -1.41650
 44 Ti    0.04929   -0.04780   -2.80113
 45 O    -0.84579    1.46588    0.97488
 46 O     0.86925    1.50820    1.06266
 47 O     0.07001    0.01263    0.91985
 48 O     0.00006   -0.00201    2.00806
 49 Ti   -0.00016    0.00509   -3.13295
 50 Ti    0.00014    0.00285    3.25805
 51 O    -2.38712   -0.00102   -1.01892
 52 O     2.38688   -0.00099   -1.01881
 53 O    -0.00126    0.01272    0.84638
 54 O    -0.00042   -0.00325   -1.85790
 55 Ti    0.00538    0.00035    2.31345
 56 Ti   -0.00399   -0.04470   -0.84952
 57 O    -0.79916    0.02263    0.03007
 58 O     0.79268    0.01976    0.01565
 59 O    -0.00868    0.04820   -1.02211
 60 O     0.00378    0.03693    0.66731
 61 Ti   -0.00915   -0.06707   -1.09384
 62 Ti   -0.00599    0.06364   -1.19303
 63 O    -0.00526   -0.02577    0.22536
 64 O     0.01168   -0.00926    0.21270
 65 O     0.00923   -0.03940    1.43298
 66 O     0.00209   -0.18605    1.31306
 67 Ti   -0.00717    0.69524   -1.36574
 68 Ti    0.02928    1.37578   -1.61057
 69 O    -0.91945   -1.57058    1.02624
 70 O     0.92779   -1.60197    1.06622
 71 O     0.00794   -0.43740    0.31221
 72 N    -0.03459   -0.05461   -0.04859
 73 N    -0.10690    0.02569   -0.04666
 74 O    -0.08791    0.05847   -0.18132

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.899093    3.712664   26.498855    ( 0.0000,  0.0000,  0.0000)
  73 N      3.286365    3.956256   25.462389    ( 0.0000,  0.0000,  0.0000)
  74 O      3.726186    4.210401   24.367131    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:22:12  -2.72   +inf  -615.594726    2      1      
iter:   2  19:25:07  -3.42  -3.56  -615.555864    3      1      
iter:   3  19:28:02  -3.84  -3.53  -615.579173    3      1      
iter:   4  19:30:56  -3.97  -3.89  -615.572946    3      1      
iter:   5  19:33:51  -4.34  -4.04  -615.580290    2      1      
iter:   6  19:36:46  -4.62  -4.00  -615.578479    2      1      
iter:   7  19:39:42  -4.67  -4.13  -615.572118    2      1      
iter:   8  19:42:39  -5.24  -4.39  -615.575134    2      1      
iter:   9  19:45:34  -5.62  -4.66  -615.575053    2      1      
iter:  10  19:48:28  -5.84  -4.70  -615.575449    2      1      
iter:  11  19:51:21  -6.22  -4.92  -615.574650    2      1      
iter:  12  19:54:15  -6.42  -5.10  -615.574685    2      1      
iter:  13  19:57:10  -6.69  -5.19  -615.574687    2      1      
iter:  14  20:00:04  -6.91  -5.22  -615.574843    2      1      
iter:  15  20:02:58  -7.21  -5.36  -615.574796    2      1      
iter:  16  20:05:51  -7.31  -5.42  -615.574805    2      1      
iter:  17  20:08:32  -7.36  -5.49  -615.574861    2      1      
iter:  18  20:11:13  -7.71  -5.59  -615.574734    2      1      

Converged after 18 iterations.

Dipole moment: (-48.274633, -51.079752, 1.537757) |e|*Ang

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

Kinetic:       +653.198401
Potential:     -810.312072
External:        +0.000000
XC:            -489.982195
Entropy (-ST):   -0.280548
Local:          +31.661406
--------------------------
Free energy:   -615.715008
Extrapolated:  -615.574734

Fermi level: -5.29679

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.52420    0.20149
  0   295     -5.50910    0.19847
  0   296     -5.12130    0.03276
  0   297     -4.96499    0.00777

  1   294     -5.56664    0.41642
  1   295     -5.53175    0.40573
  1   296     -5.09528    0.05228
  1   297     -4.95080    0.01354



Forces in eV/Ang:
  0 O    -0.00005    0.00213    2.00641
  1 Ti   -0.00011    0.00550   -3.13241
  2 Ti    0.00011   -0.00185    3.25937
  3 O    -2.38876   -0.00036   -1.01998
  4 O     2.38853   -0.00037   -1.01992
  5 O    -0.00013   -0.00239    0.82256
  6 O    -0.00037    0.00652   -1.85882
  7 Ti    0.00313    0.00368    2.29982
  8 Ti   -0.00181    0.07252   -0.82118
  9 O    -0.74872    0.00317   -0.01405
 10 O     0.74303    0.00995   -0.02522
 11 O    -0.01063    0.03086   -1.01863
 12 O    -0.00240   -0.06495    0.67777
 13 Ti   -0.00068    0.01020   -1.06214
 14 Ti   -0.00026   -0.06569   -1.18518
 15 O    -0.03868   -0.02823    0.23878
 16 O     0.04516   -0.01633    0.22666
 17 O     0.00665    0.04839    1.43281
 18 O     0.01447    0.12415    1.31812
 19 Ti   -0.00045   -0.02295   -1.15849
 20 Ti    0.02556   -1.42716   -1.88288
 21 O    -0.28264    0.04334    0.26572
 22 O     0.27981    0.05070    0.24853
 23 O    -0.00152    0.41004    0.37174
 24 O     0.00001    0.00211    2.00745
 25 Ti   -0.00001   -0.01288   -3.12600
 26 Ti    0.00014   -0.00031    3.25568
 27 O    -2.38777    0.00156   -1.01907
 28 O     2.38755    0.00159   -1.01907
 29 O    -0.00069    0.00859    0.85032
 30 O    -0.00037    0.00454   -1.85519
 31 Ti    0.00198    0.00194    2.31420
 32 Ti   -0.00345   -0.02802   -0.86404
 33 O    -0.79180    0.03262    0.01826
 34 O     0.78843    0.02957    0.01149
 35 O    -0.01168    0.04145   -0.99480
 36 O    -0.00036   -0.01037    0.79457
 37 Ti   -0.00131    0.07219   -1.07802
 38 Ti    0.00092    0.01510   -1.27729
 39 O     0.01072   -0.00626    0.21884
 40 O     0.00246   -0.00389    0.21666
 41 O    -0.00769   -0.01265    1.07510
 42 O    -0.00159   -0.03736    1.42145
 43 Ti   -0.03150   -0.58141   -1.41833
 44 Ti    0.04350   -0.05200   -2.79908
 45 O    -0.84451    1.46531    0.97035
 46 O     0.86835    1.50759    1.05778
 47 O     0.06961    0.01291    0.91857
 48 O     0.00006   -0.00200    2.00815
 49 Ti   -0.00016    0.00506   -3.13252
 50 Ti    0.00014    0.00284    3.25873
 51 O    -2.38728   -0.00102   -1.01886
 52 O     2.38704   -0.00099   -1.01875
 53 O    -0.00126    0.01272    0.84621
 54 O    -0.00042   -0.00326   -1.85815
 55 Ti    0.00539    0.00033    2.31345
 56 Ti   -0.00400   -0.04470   -0.84934
 57 O    -0.79915    0.02263    0.02997
 58 O     0.79267    0.01977    0.01555
 59 O    -0.00868    0.04820   -1.02213
 60 O     0.00378    0.03700    0.66723
 61 Ti   -0.00915   -0.06759   -1.09382
 62 Ti   -0.00598    0.06369   -1.19355
 63 O    -0.00525   -0.02572    0.22532
 64 O     0.01168   -0.00921    0.21267
 65 O     0.00924   -0.03938    1.43331
 66 O     0.00208   -0.18594    1.31338
 67 Ti   -0.00716    0.69403   -1.36776
 68 Ti    0.02930    1.37543   -1.61247
 69 O    -0.91931   -1.57028    1.02412
 70 O     0.92738   -1.60152    1.06430
 71 O     0.00796   -0.43693    0.31244
 72 N     0.01500    0.03406    0.05259
 73 N    -0.10255   -0.01838   -0.36304
 74 O    -0.09421    0.05267    0.03902

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.889365    3.710212   26.493160    ( 0.0000,  0.0000,  0.0000)
  73 N      3.285911    3.951734   25.457814    ( 0.0000,  0.0000,  0.0000)
  74 O      3.720947    4.190414   24.355369    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:31:58  -2.72   +inf  -615.563035    3      1      
iter:   2  20:34:55  -3.50  -3.62  -615.591159    2      1      
iter:   3  20:37:51  -3.96  -3.63  -615.576853    2      1      
iter:   4  20:40:49  -4.25  -3.86  -615.574796    2      1      
iter:   5  20:43:45  -4.34  -4.01  -615.578810    2      1      
iter:   6  20:46:39  -4.62  -4.04  -615.577582    2      1      
iter:   7  20:49:35  -4.87  -4.12  -615.576300    2      1      
iter:   8  20:52:31  -5.16  -4.32  -615.574769    2      1      
iter:   9  20:55:28  -5.60  -4.51  -615.574947    2      1      
iter:  10  20:58:25  -5.85  -4.57  -615.573756    2      1      
iter:  11  21:01:21  -6.22  -4.61  -615.574964    2      1      
iter:  12  21:04:16  -6.80  -4.89  -615.574794    2      1      
iter:  13  21:07:11  -6.96  -4.97  -615.574756    2      1      
iter:  14  21:10:06  -7.13  -5.10  -615.574470    2      1      
iter:  15  21:13:01  -7.24  -5.15  -615.574600    2      1      
iter:  16  21:15:58  -7.54  -5.28  -615.574592    2      1      

Converged after 16 iterations.

Dipole moment: (-48.274633, -51.080622, 1.539893) |e|*Ang

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

Kinetic:       +652.838725
Potential:     -810.031952
External:        +0.000000
XC:            -489.901120
Entropy (-ST):   -0.280642
Local:          +31.660076
--------------------------
Free energy:   -615.714913
Extrapolated:  -615.574592

Fermi level: -5.29482

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.52202    0.20145
  0   295     -5.50700    0.19844
  0   296     -5.11956    0.03283
  0   297     -4.96215    0.00770

  1   294     -5.56466    0.41641
  1   295     -5.52963    0.40568
  1   296     -5.09364    0.05243
  1   297     -4.94802    0.01344



Forces in eV/Ang:
  0 O    -0.00005    0.00212    2.00656
  1 Ti   -0.00011    0.00550   -3.13155
  2 Ti    0.00011   -0.00185    3.25977
  3 O    -2.38888   -0.00036   -1.01993
  4 O     2.38866   -0.00037   -1.01987
  5 O    -0.00013   -0.00239    0.82265
  6 O    -0.00037    0.00652   -1.85898
  7 Ti    0.00313    0.00368    2.30046
  8 Ti   -0.00181    0.07255   -0.82009
  9 O    -0.74863    0.00317   -0.01404
 10 O     0.74295    0.00995   -0.02520
 11 O    -0.01063    0.03086   -1.01897
 12 O    -0.00240   -0.06499    0.67720
 13 Ti   -0.00068    0.01043   -1.06176
 14 Ti   -0.00026   -0.06551   -1.18488
 15 O    -0.03868   -0.02829    0.23847
 16 O     0.04515   -0.01639    0.22635
 17 O     0.00666    0.04823    1.43186
 18 O     0.01448    0.12398    1.31724
 19 Ti   -0.00048   -0.02231   -1.15917
 20 Ti    0.02564   -1.42486   -1.88259
 21 O    -0.28245    0.04295    0.26532
 22 O     0.27959    0.05031    0.24815
 23 O    -0.00153    0.40936    0.37069
 24 O     0.00001    0.00211    2.00759
 25 Ti   -0.00001   -0.01286   -3.12511
 26 Ti    0.00014   -0.00031    3.25608
 27 O    -2.38789    0.00156   -1.01902
 28 O     2.38767    0.00159   -1.01902
 29 O    -0.00069    0.00859    0.85039
 30 O    -0.00037    0.00454   -1.85536
 31 Ti    0.00198    0.00197    2.31487
 32 Ti   -0.00345   -0.02801   -0.86283
 33 O    -0.79172    0.03261    0.01828
 34 O     0.78835    0.02956    0.01151
 35 O    -0.01168    0.04145   -0.99512
 36 O    -0.00035   -0.01031    0.79375
 37 Ti   -0.00130    0.07245   -1.07722
 38 Ti    0.00092    0.01501   -1.27691
 39 O     0.01059   -0.00624    0.21850
 40 O     0.00258   -0.00387    0.21633
 41 O    -0.00769   -0.01243    1.07331
 42 O    -0.00156   -0.03710    1.42065
 43 Ti   -0.03155   -0.58086   -1.41887
 44 Ti    0.04080   -0.05628   -2.79944
 45 O    -0.84310    1.46457    0.96498
 46 O     0.86751    1.50741    1.05357
 47 O     0.06940    0.01347    0.91698
 48 O     0.00006   -0.00199    2.00830
 49 Ti   -0.00016    0.00505   -3.13163
 50 Ti    0.00014    0.00284    3.25914
 51 O    -2.38741   -0.00102   -1.01881
 52 O     2.38716   -0.00099   -1.01870
 53 O    -0.00126    0.01273    0.84630
 54 O    -0.00042   -0.00326   -1.85832
 55 Ti    0.00539    0.00031    2.31412
 56 Ti   -0.00400   -0.04473   -0.84825
 57 O    -0.79907    0.02265    0.02999
 58 O     0.79259    0.01978    0.01557
 59 O    -0.00868    0.04819   -1.02247
 60 O     0.00379    0.03700    0.66668
 61 Ti   -0.00914   -0.06816   -1.09327
 62 Ti   -0.00599    0.06358   -1.19345
 63 O    -0.00532   -0.02567    0.22503
 64 O     0.01174   -0.00916    0.21238
 65 O     0.00924   -0.03940    1.43297
 66 O     0.00209   -0.18601    1.31275
 67 Ti   -0.00726    0.69284   -1.36842
 68 Ti    0.02932    1.37582   -1.61354
 69 O    -0.91946   -1.57031    1.02297
 70 O     0.92724   -1.60145    1.06327
 71 O     0.00795   -0.43683    0.31171
 72 N     0.10728    0.10322   -0.11143
 73 N    -0.16836   -0.10501   -0.37118
 74 O    -0.07742    0.06496    0.15464

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.878330    3.710075   26.487906    ( 0.0000,  0.0000,  0.0000)
  73 N      3.285406    3.943505   25.453950    ( 0.0000,  0.0000,  0.0000)
  74 O      3.723404    4.164384   24.346282    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:52:08  -2.60   +inf  -615.552919    3      1      
iter:   2  21:55:03  -3.40  -3.48  -615.601343    3      1      
iter:   3  21:57:57  -3.89  -3.47  -615.575504    2      1      
iter:   4  22:00:52  -4.08  -3.80  -615.566904    2      1      
iter:   5  22:03:46  -4.30  -3.89  -615.583402    2      1      
iter:   6  22:06:42  -4.63  -3.80  -615.579022    2      1      
iter:   7  22:09:38  -4.83  -3.94  -615.578725    2      1      
iter:   8  22:12:35  -5.03  -4.06  -615.572140    2      1      
iter:   9  22:15:32  -5.54  -4.48  -615.571907    2      1      
iter:  10  22:18:28  -5.76  -4.55  -615.571438    2      1      
iter:  11  22:21:22  -6.11  -4.68  -615.571754    2      1      
iter:  12  22:24:16  -6.53  -4.86  -615.571745    2      1      
iter:  13  22:27:10  -6.69  -4.98  -615.571713    2      1      
iter:  14  22:30:03  -7.03  -5.07  -615.571637    2      1      
iter:  15  22:32:45  -7.17  -5.23  -615.572031    2      1      
iter:  16  22:35:26  -7.71  -5.27  -615.571705    2      1      

Converged after 16 iterations.

Dipole moment: (-48.275019, -51.082092, 1.542958) |e|*Ang

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

Kinetic:       +652.522818
Potential:     -809.785811
External:        +0.000000
XC:            -489.826980
Entropy (-ST):   -0.280522
Local:          +31.658529
--------------------------
Free energy:   -615.711966
Extrapolated:  -615.571705

Fermi level: -5.29204

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.51917    0.20144
  0   295     -5.50416    0.19843
  0   296     -5.11722    0.03295
  0   297     -4.95787    0.00759

  1   294     -5.56187    0.41641
  1   295     -5.52680    0.40566
  1   296     -5.09142    0.05269
  1   297     -4.94386    0.01326



Forces in eV/Ang:
  0 O    -0.00005    0.00212    2.00636
  1 Ti   -0.00011    0.00549   -3.13141
  2 Ti    0.00011   -0.00185    3.25950
  3 O    -2.38883   -0.00036   -1.02022
  4 O     2.38861   -0.00037   -1.02016
  5 O    -0.00013   -0.00240    0.82229
  6 O    -0.00037    0.00651   -1.85909
  7 Ti    0.00314    0.00369    2.30070
  8 Ti   -0.00181    0.07258   -0.81943
  9 O    -0.74859    0.00317   -0.01423
 10 O     0.74291    0.00994   -0.02540
 11 O    -0.01063    0.03083   -1.01920
 12 O    -0.00240   -0.06504    0.67662
 13 Ti   -0.00069    0.01073   -1.06095
 14 Ti   -0.00026   -0.06526   -1.18378
 15 O    -0.03870   -0.02837    0.23840
 16 O     0.04518   -0.01648    0.22627
 17 O     0.00662    0.04799    1.43090
 18 O     0.01451    0.12359    1.31695
 19 Ti   -0.00055   -0.02139   -1.15866
 20 Ti    0.02609   -1.42220   -1.88075
 21 O    -0.28234    0.04228    0.26581
 22 O     0.27943    0.04965    0.24866
 23 O    -0.00139    0.40852    0.37084
 24 O     0.00001    0.00210    2.00738
 25 Ti   -0.00001   -0.01285   -3.12496
 26 Ti    0.00014   -0.00030    3.25581
 27 O    -2.38784    0.00156   -1.01931
 28 O     2.38762    0.00159   -1.01931
 29 O    -0.00069    0.00859    0.84999
 30 O    -0.00037    0.00454   -1.85547
 31 Ti    0.00198    0.00198    2.31514
 32 Ti   -0.00345   -0.02801   -0.86203
 33 O    -0.79169    0.03259    0.01808
 34 O     0.78832    0.02954    0.01132
 35 O    -0.01168    0.04147   -0.99538
 36 O    -0.00035   -0.01022    0.79289
 37 Ti   -0.00130    0.07278   -1.07573
 38 Ti    0.00092    0.01481   -1.27587
 39 O     0.01042   -0.00624    0.21844
 40 O     0.00276   -0.00387    0.21625
 41 O    -0.00771   -0.01216    1.07144
 42 O    -0.00155   -0.03669    1.42043
 43 Ti   -0.03201   -0.58073   -1.41816
 44 Ti    0.04046   -0.06293   -2.79762
 45 O    -0.84158    1.46357    0.95989
 46 O     0.86663    1.50720    1.05086
 47 O     0.06985    0.01449    0.91672
 48 O     0.00006   -0.00199    2.00809
 49 Ti   -0.00016    0.00505   -3.13147
 50 Ti    0.00014    0.00284    3.25887
 51 O    -2.38736   -0.00102   -1.01910
 52 O     2.38711   -0.00099   -1.01899
 53 O    -0.00126    0.01273    0.84595
 54 O    -0.00042   -0.00325   -1.85842
 55 Ti    0.00539    0.00029    2.31437
 56 Ti   -0.00400   -0.04475   -0.84760
 57 O    -0.79904    0.02267    0.02980
 58 O     0.79256    0.01981    0.01537
 59 O    -0.00868    0.04821   -1.02264
 60 O     0.00379    0.03702    0.66614
 61 Ti   -0.00915   -0.06889   -1.09219
 62 Ti   -0.00598    0.06353   -1.19270
 63 O    -0.00543   -0.02558    0.22500
 64 O     0.01185   -0.00907    0.21235
 65 O     0.00923   -0.03933    1.43292
 66 O     0.00210   -0.18606    1.31270
 67 Ti   -0.00740    0.69180   -1.36796
 68 Ti    0.02939    1.37660   -1.61377
 69 O    -0.91981   -1.57016    1.02355
 70 O     0.92732   -1.60115    1.06402
 71 O     0.00791   -0.43698    0.31266
 72 N     0.21167    0.19213   -0.14303
 73 N    -0.15912   -0.13526   -0.45934
 74 O    -0.15417    0.08405    0.33441

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.867827    3.711326   26.483656    ( 0.0000,  0.0000,  0.0000)
  73 N      3.285758    3.933380   25.449854    ( 0.0000,  0.0000,  0.0000)
  74 O      3.723523    4.138403   24.337711    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:28:42  -2.57   +inf  -615.548831    3      1      
iter:   2  23:31:36  -3.38  -3.48  -615.598671    3      1      
iter:   3  23:34:30  -3.88  -3.47  -615.572717    2      1      
iter:   4  23:37:24  -4.14  -3.80  -615.565106    2      1      
iter:   5  23:40:18  -4.25  -3.93  -615.580281    2      1      
iter:   6  23:43:12  -4.49  -3.81  -615.573961    2      1      
iter:   7  23:46:05  -4.87  -4.02  -615.575406    2      1      
iter:   8  23:48:59  -5.12  -4.06  -615.569203    2      1      
iter:   9  23:51:52  -5.54  -4.46  -615.568908    2      1      
iter:  10  23:54:46  -5.71  -4.55  -615.568241    2      1      
iter:  11  23:57:41  -6.08  -4.63  -615.568777    2      1      
iter:  12  00:00:37  -6.52  -4.88  -615.568685    2      1      
iter:  13  00:03:33  -6.63  -4.93  -615.569052    2      1      
iter:  14  00:06:31  -7.00  -5.01  -615.568472    2      1      
iter:  15  00:09:28  -7.36  -5.18  -615.568799    2      1      
iter:  16  00:12:24  -7.58  -5.31  -615.568709    2      1      

Converged after 16 iterations.

Dipole moment: (-48.274756, -51.083570, 1.541826) |e|*Ang

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

Kinetic:       +652.225441
Potential:     -809.548859
External:        +0.000000
XC:            -489.759204
Entropy (-ST):   -0.280470
Local:          +31.654148
--------------------------
Free energy:   -615.708944
Extrapolated:  -615.568709

Fermi level: -5.29301

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.51982    0.20138
  0   295     -5.50489    0.19838
  0   296     -5.11879    0.03312
  0   297     -4.95696    0.00746

  1   294     -5.56291    0.41643
  1   295     -5.52753    0.40558
  1   296     -5.09315    0.05305
  1   297     -4.94312    0.01304



Forces in eV/Ang:
  0 O    -0.00005    0.00212    2.00636
  1 Ti   -0.00011    0.00549   -3.13092
  2 Ti    0.00011   -0.00186    3.26007
  3 O    -2.38879   -0.00036   -1.02013
  4 O     2.38856   -0.00037   -1.02008
  5 O    -0.00013   -0.00241    0.82179
  6 O    -0.00037    0.00650   -1.85962
  7 Ti    0.00313    0.00366    2.30128
  8 Ti   -0.00181    0.07257   -0.81811
  9 O    -0.74846    0.00316   -0.01430
 10 O     0.74277    0.00993   -0.02546
 11 O    -0.01062    0.03081   -1.01969
 12 O    -0.00240   -0.06513    0.67575
 13 Ti   -0.00068    0.01098   -1.05976
 14 Ti   -0.00028   -0.06511   -1.18209
 15 O    -0.03862   -0.02847    0.23826
 16 O     0.04510   -0.01658    0.22615
 17 O     0.00661    0.04774    1.42999
 18 O     0.01454    0.12332    1.31625
 19 Ti   -0.00060   -0.02048   -1.15864
 20 Ti    0.02658   -1.41962   -1.87946
 21 O    -0.28239    0.04171    0.26557
 22 O     0.27943    0.04909    0.24846
 23 O    -0.00120    0.40786    0.37022
 24 O     0.00001    0.00210    2.00740
 25 Ti   -0.00001   -0.01284   -3.12446
 26 Ti    0.00014   -0.00030    3.25638
 27 O    -2.38780    0.00156   -1.01923
 28 O     2.38758    0.00159   -1.01924
 29 O    -0.00069    0.00859    0.84945
 30 O    -0.00037    0.00455   -1.85600
 31 Ti    0.00198    0.00200    2.31570
 32 Ti   -0.00345   -0.02797   -0.86055
 33 O    -0.79155    0.03257    0.01799
 34 O     0.78818    0.02952    0.01123
 35 O    -0.01168    0.04147   -0.99588
 36 O    -0.00035   -0.01012    0.79171
 37 Ti   -0.00127    0.07329   -1.07382
 38 Ti    0.00091    0.01473   -1.27431
 39 O     0.01028   -0.00625    0.21829
 40 O     0.00290   -0.00388    0.21610
 41 O    -0.00771   -0.01184    1.06967
 42 O    -0.00153   -0.03632    1.41978
 43 Ti   -0.03237   -0.58108   -1.41798
 44 Ti    0.03997   -0.06914   -2.79871
 45 O    -0.84051    1.46299    0.95416
 46 O     0.86600    1.50748    1.04787
 47 O     0.07041    0.01567    0.91558
 48 O     0.00006   -0.00199    2.00810
 49 Ti   -0.00016    0.00504   -3.13096
 50 Ti    0.00014    0.00284    3.25945
 51 O    -2.38731   -0.00102   -1.01902
 52 O     2.38707   -0.00099   -1.01891
 53 O    -0.00126    0.01274    0.84546
 54 O    -0.00042   -0.00325   -1.85895
 55 Ti    0.00539    0.00030    2.31496
 56 Ti   -0.00400   -0.04476   -0.84625
 57 O    -0.79890    0.02270    0.02972
 58 O     0.79242    0.01984    0.01529
 59 O    -0.00868    0.04821   -1.02309
 60 O     0.00379    0.03707    0.66532
 61 Ti   -0.00914   -0.06973   -1.09066
 62 Ti   -0.00599    0.06344   -1.19127
 63 O    -0.00549   -0.02546    0.22489
 64 O     0.01191   -0.00895    0.21225
 65 O     0.00923   -0.03931    1.43282
 66 O     0.00210   -0.18613    1.31235
 67 Ti   -0.00739    0.69128   -1.36786
 68 Ti    0.02944    1.37734   -1.61394
 69 O    -0.92082   -1.57059    1.02407
 70 O     0.92804   -1.60157    1.06457
 71 O     0.00788   -0.43733    0.31230
 72 N     0.30339    0.19931   -0.28942
 73 N    -0.25044   -0.12170   -0.34557
 74 O    -0.12946    0.07256    0.42260

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.856540    3.715852   26.480792    ( 0.0000,  0.0000,  0.0000)
  73 N      3.285663    3.918907   25.448103    ( 0.0000,  0.0000,  0.0000)
  74 O      3.734103    4.104353   24.334498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:02:07  -2.33   +inf  -615.535936    3      1      
iter:   2  01:05:02  -3.15  -3.38  -615.607646    3      1      
iter:   3  01:07:57  -3.65  -3.36  -615.569674    2      1      
iter:   4  01:10:51  -3.90  -3.75  -615.553239    3      1      
iter:   5  01:13:46  -4.05  -3.74  -615.581280    2      1      
iter:   6  01:16:40  -4.34  -3.67  -615.571945    2      1      
iter:   7  01:19:34  -4.58  -3.91  -615.577687    2      1      
iter:   8  01:22:28  -4.88  -3.82  -615.565320    2      1      
iter:   9  01:25:22  -5.29  -4.36  -615.563499    2      1      
iter:  10  01:28:16  -5.63  -4.53  -615.564080    2      1      
iter:  11  01:31:10  -5.90  -4.65  -615.563219    2      1      
iter:  12  01:34:04  -6.19  -4.82  -615.563191    2      1      
iter:  13  01:36:58  -6.57  -4.85  -615.563209    2      1      
iter:  14  01:39:52  -6.68  -5.01  -615.563478    2      1      
iter:  15  01:42:46  -6.96  -5.15  -615.563301    2      1      
iter:  16  01:45:28  -7.30  -5.25  -615.563365    2      1      
iter:  17  01:48:09  -7.60  -5.40  -615.563399    1      1      

Converged after 17 iterations.

Dipole moment: (-48.275222, -51.085777, 1.541253) |e|*Ang

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

Kinetic:       +652.095664
Potential:     -809.452552
External:        +0.000000
XC:            -489.721048
Entropy (-ST):   -0.280355
Local:          +31.654713
--------------------------
Free energy:   -615.703577
Extrapolated:  -615.563399

Fermi level: -5.29365

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.52026    0.20134
  0   295     -5.50534    0.19834
  0   296     -5.12030    0.03337
  0   297     -4.95548    0.00730

  1   294     -5.56350    0.41642
  1   295     -5.52799    0.40551
  1   296     -5.09482    0.05352
  1   297     -4.94189    0.01281



Forces in eV/Ang:
  0 O    -0.00005    0.00212    2.00613
  1 Ti   -0.00011    0.00548   -3.13050
  2 Ti    0.00011   -0.00186    3.25999
  3 O    -2.38860   -0.00035   -1.02015
  4 O     2.38838   -0.00037   -1.02010
  5 O    -0.00013   -0.00240    0.82161
  6 O    -0.00037    0.00650   -1.85979
  7 Ti    0.00313    0.00368    2.30151
  8 Ti   -0.00180    0.07261   -0.81726
  9 O    -0.74845    0.00318   -0.01446
 10 O     0.74277    0.00995   -0.02563
 11 O    -0.01062    0.03079   -1.02018
 12 O    -0.00239   -0.06517    0.67483
 13 Ti   -0.00069    0.01135   -1.05899
 14 Ti   -0.00029   -0.06479   -1.18071
 15 O    -0.03856   -0.02856    0.23796
 16 O     0.04504   -0.01666    0.22584
 17 O     0.00656    0.04755    1.42863
 18 O     0.01462    0.12313    1.31519
 19 Ti   -0.00072   -0.01916   -1.15754
 20 Ti    0.02757   -1.41684   -1.87745
 21 O    -0.28251    0.04090    0.26586
 22 O     0.27944    0.04832    0.24883
 23 O    -0.00085    0.40711    0.37000
 24 O     0.00001    0.00210    2.00718
 25 Ti   -0.00001   -0.01285   -3.12402
 26 Ti    0.00014   -0.00030    3.25631
 27 O    -2.38761    0.00156   -1.01925
 28 O     2.38739    0.00159   -1.01925
 29 O    -0.00069    0.00858    0.84921
 30 O    -0.00037    0.00454   -1.85618
 31 Ti    0.00197    0.00203    2.31598
 32 Ti   -0.00345   -0.02797   -0.85954
 33 O    -0.79153    0.03256    0.01784
 34 O     0.78817    0.02950    0.01108
 35 O    -0.01168    0.04147   -0.99638
 36 O    -0.00035   -0.01003    0.79051
 37 Ti   -0.00125    0.07350   -1.07229
 38 Ti    0.00090    0.01446   -1.27315
 39 O     0.01012   -0.00624    0.21802
 40 O     0.00307   -0.00387    0.21580
 41 O    -0.00774   -0.01149    1.06739
 42 O    -0.00147   -0.03601    1.41901
 43 Ti   -0.03342   -0.58174   -1.41682
 44 Ti    0.04371   -0.07720   -2.79767
 45 O    -0.83928    1.46287    0.94846
 46 O     0.86519    1.50835    1.04611
 47 O     0.07120    0.01734    0.91560
 48 O     0.00006   -0.00199    2.00786
 49 Ti   -0.00016    0.00506   -3.13052
 50 Ti    0.00014    0.00284    3.25937
 51 O    -2.38713   -0.00102   -1.01904
 52 O     2.38688   -0.00099   -1.01893
 53 O    -0.00126    0.01274    0.84527
 54 O    -0.00042   -0.00324   -1.85913
 55 Ti    0.00539    0.00025    2.31521
 56 Ti   -0.00400   -0.04478   -0.84542
 57 O    -0.79889    0.02270    0.02956
 58 O     0.79241    0.01984    0.01513
 59 O    -0.00868    0.04821   -1.02353
 60 O     0.00379    0.03706    0.66445
 61 Ti   -0.00915   -0.07045   -1.08975
 62 Ti   -0.00598    0.06338   -1.19040
 63 O    -0.00556   -0.02537    0.22462
 64 O     0.01198   -0.00887    0.21196
 65 O     0.00923   -0.03931    1.43223
 66 O     0.00211   -0.18625    1.31152
 67 Ti   -0.00749    0.69060   -1.36634
 68 Ti    0.02951    1.37863   -1.61350
 69 O    -0.92227   -1.57146    1.02626
 70 O     0.92899   -1.60219    1.06674
 71 O     0.00782   -0.43818    0.31315
 72 N     0.28390    0.16413   -0.25874
 73 N    -0.21235   -0.09801   -0.48857
 74 O    -0.19498    0.06728    0.49622

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.844905    3.721052   26.478647    ( 0.0000,  0.0000,  0.0000)
  73 N      3.286169    3.902367   25.446170    ( 0.0000,  0.0000,  0.0000)
  74 O      3.743770    4.068874   24.332776    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:21:06  -2.29   +inf  -615.528596    3      1      
iter:   2  03:24:01  -3.11  -3.34  -615.609398    3      1      
iter:   3  03:26:55  -3.62  -3.32  -615.566867    3      1      
iter:   4  03:29:52  -3.88  -3.71  -615.546320    2      1      
iter:   5  03:32:49  -4.02  -3.67  -615.577288    2      1      
iter:   6  03:35:44  -4.16  -3.67  -615.565791    3      1      
iter:   7  03:38:39  -4.53  -3.97  -615.572155    2      1      
iter:   8  03:41:33  -4.82  -3.84  -615.561715    2      1      
iter:   9  03:44:27  -5.13  -4.29  -615.559244    2      1      
iter:  10  03:47:21  -5.55  -4.50  -615.559202    2      1      
iter:  11  03:50:15  -5.81  -4.64  -615.559122    2      1      
iter:  12  03:53:10  -6.13  -4.79  -615.559649    2      1      
iter:  13  03:56:06  -6.60  -4.86  -615.559184    2      1      
iter:  14  03:59:00  -6.86  -4.99  -615.559452    2      1      
iter:  15  04:01:54  -6.79  -4.96  -615.558986    2      1      
iter:  16  04:04:36  -7.06  -5.04  -615.559089    2      1      
iter:  17  04:07:18  -7.37  -5.20  -615.559265    2      1      
iter:  18  04:10:00  -7.61  -5.53  -615.559329    2      1      

Converged after 18 iterations.

Dipole moment: (-48.274787, -51.087832, 1.534709) |e|*Ang

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

Kinetic:       +651.976712
Potential:     -809.367986
External:        +0.000000
XC:            -489.683012
Entropy (-ST):   -0.280231
Local:          +31.655071
--------------------------
Free energy:   -615.699445
Extrapolated:  -615.559329

Fermi level: -5.29974

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.52604    0.20128
  0   295     -5.51115    0.19828
  0   296     -5.12749    0.03368
  0   297     -4.95892    0.00712

  1   294     -5.56955    0.41640
  1   295     -5.53381    0.40542
  1   296     -5.10220    0.05414
  1   297     -4.94571    0.01253



Forces in eV/Ang:
  0 O    -0.00005    0.00212    2.00613
  1 Ti   -0.00011    0.00549   -3.13036
  2 Ti    0.00011   -0.00185    3.26012
  3 O    -2.38851   -0.00035   -1.02009
  4 O     2.38828   -0.00036   -1.02003
  5 O    -0.00013   -0.00238    0.82126
  6 O    -0.00037    0.00652   -1.86011
  7 Ti    0.00313    0.00376    2.30164
  8 Ti   -0.00180    0.07270   -0.81620
  9 O    -0.74836    0.00321   -0.01470
 10 O     0.74267    0.00998   -0.02587
 11 O    -0.01062    0.03080   -1.02102
 12 O    -0.00239   -0.06517    0.67345
 13 Ti   -0.00070    0.01177   -1.05816
 14 Ti   -0.00031   -0.06450   -1.17923
 15 O    -0.03840   -0.02862    0.23748
 16 O     0.04488   -0.01672    0.22537
 17 O     0.00652    0.04741    1.42716
 18 O     0.01469    0.12295    1.31350
 19 Ti   -0.00079   -0.01793   -1.15593
 20 Ti    0.02860   -1.41447   -1.87559
 21 O    -0.28282    0.04013    0.26560
 22 O     0.27963    0.04759    0.24867
 23 O    -0.00032    0.40650    0.36890
 24 O     0.00001    0.00210    2.00721
 25 Ti   -0.00001   -0.01288   -3.12384
 26 Ti    0.00014   -0.00032    3.25645
 27 O    -2.38751    0.00155   -1.01916
 28 O     2.38729    0.00158   -1.01917
 29 O    -0.00069    0.00856    0.84878
 30 O    -0.00037    0.00451   -1.85651
 31 Ti    0.00197    0.00204    2.31615
 32 Ti   -0.00345   -0.02800   -0.85826
 33 O    -0.79143    0.03253    0.01761
 34 O     0.78807    0.02948    0.01085
 35 O    -0.01167    0.04144   -0.99726
 36 O    -0.00035   -0.00998    0.78876
 37 Ti   -0.00122    0.07372   -1.07079
 38 Ti    0.00089    0.01429   -1.27183
 39 O     0.01008   -0.00624    0.21754
 40 O     0.00311   -0.00387    0.21531
 41 O    -0.00774   -0.01111    1.06445
 42 O    -0.00143   -0.03558    1.41768
 43 Ti   -0.03425   -0.58276   -1.41525
 44 Ti    0.04768   -0.08475   -2.79823
 45 O    -0.83856    1.46304    0.94260
 46 O     0.86479    1.50975    1.04478
 47 O     0.07223    0.01905    0.91504
 48 O     0.00006   -0.00199    2.00784
 49 Ti   -0.00016    0.00509   -3.13037
 50 Ti    0.00014    0.00285    3.25948
 51 O    -2.38703   -0.00102   -1.01897
 52 O     2.38679   -0.00099   -1.01886
 53 O    -0.00126    0.01274    0.84489
 54 O    -0.00042   -0.00323   -1.85945
 55 Ti    0.00539    0.00015    2.31536
 56 Ti   -0.00400   -0.04482   -0.84439
 57 O    -0.79880    0.02269    0.02931
 58 O     0.79231    0.01982    0.01488
 59 O    -0.00868    0.04821   -1.02435
 60 O     0.00379    0.03709    0.66307
 61 Ti   -0.00916   -0.07122   -1.08875
 62 Ti   -0.00598    0.06326   -1.18917
 63 O    -0.00556   -0.02529    0.22420
 64 O     0.01197   -0.00880    0.21155
 65 O     0.00924   -0.03940    1.43155
 66 O     0.00210   -0.18643    1.31027
 67 Ti   -0.00730    0.69040   -1.36437
 68 Ti    0.02948    1.38006   -1.61267
 69 O    -0.92426   -1.57283    1.02866
 70 O     0.93040   -1.60337    1.06895
 71 O     0.00776   -0.43935    0.31311
 72 N     0.33889    0.12428   -0.37162
 73 N    -0.24710   -0.01063   -0.43351
 74 O    -0.21843    0.01955    0.56885

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.833879    3.727272   26.477606    ( 0.0000,  0.0000,  0.0000)
  73 N      3.286630    3.885028   25.445935    ( 0.0000,  0.0000,  0.0000)
  74 O      3.757539    4.031379   24.334900    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:40:50  -2.25   +inf  -615.517594    3      1      
iter:   2  04:43:44  -3.06  -3.27  -615.616866    3      1      
iter:   3  04:46:38  -3.57  -3.25  -615.564517    3      1      
iter:   4  04:49:34  -3.80  -3.66  -615.534275    2      1      
iter:   5  04:52:31  -3.99  -3.54  -615.571692    2      1      
iter:   6  04:55:26  -4.10  -3.66  -615.561543    3      1      
iter:   7  04:58:21  -4.41  -3.93  -615.571284    2      1      
iter:   8  05:01:16  -4.76  -3.74  -615.558752    2      1      
iter:   9  05:04:10  -5.01  -4.14  -615.553354    2      1      
iter:  10  05:07:05  -5.51  -4.46  -615.554546    2      1      
iter:  11  05:09:59  -5.69  -4.58  -615.552778    2      1      
iter:  12  05:12:54  -6.15  -4.65  -615.553975    2      1      
iter:  13  05:15:48  -6.31  -4.84  -615.554010    2      1      
iter:  14  05:18:41  -6.78  -4.93  -615.553978    2      1      
iter:  15  05:21:22  -6.98  -5.06  -615.553763    2      1      
iter:  16  05:24:03  -7.14  -5.17  -615.553786    2      1      
iter:  17  05:26:44  -7.36  -5.35  -615.553739    2      1      
iter:  18  05:29:26  -7.60  -5.36  -615.553764    2      1      

Converged after 18 iterations.

Dipole moment: (-48.274397, -51.089760, 1.526731) |e|*Ang

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

Kinetic:       +651.936637
Potential:     -809.351841
External:        +0.000000
XC:            -489.658784
Entropy (-ST):   -0.280472
Local:          +31.660459
--------------------------
Free energy:   -615.694000
Extrapolated:  -615.553764

Fermi level: -5.30737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.53318    0.20119
  0   295     -5.51829    0.19818
  0   296     -5.13654    0.03408
  0   297     -4.96398    0.00695

  1   294     -5.57687    0.41632
  1   295     -5.54098    0.40525
  1   296     -5.11149    0.05493
  1   297     -4.95125    0.01228



Forces in eV/Ang:
  0 O    -0.00005    0.00212    2.00572
  1 Ti   -0.00011    0.00547   -3.13014
  2 Ti    0.00011   -0.00186    3.26008
  3 O    -2.38823   -0.00035   -1.02025
  4 O     2.38801   -0.00036   -1.02019
  5 O    -0.00013   -0.00239    0.82068
  6 O    -0.00037    0.00648   -1.86044
  7 Ti    0.00313    0.00367    2.30202
  8 Ti   -0.00180    0.07265   -0.81500
  9 O    -0.74821    0.00319   -0.01481
 10 O     0.74252    0.00996   -0.02597
 11 O    -0.01062    0.03074   -1.02160
 12 O    -0.00239   -0.06520    0.67236
 13 Ti   -0.00070    0.01198   -1.05621
 14 Ti   -0.00034   -0.06448   -1.17651
 15 O    -0.03827   -0.02880    0.23735
 16 O     0.04475   -0.01688    0.22525
 17 O     0.00648    0.04709    1.42588
 18 O     0.01478    0.12264    1.31233
 19 Ti   -0.00094   -0.01652   -1.15496
 20 Ti    0.02988   -1.41267   -1.87377
 21 O    -0.28323    0.03936    0.26480
 22 O     0.27992    0.04682    0.24798
 23 O     0.00015    0.40596    0.36678
 24 O     0.00001    0.00210    2.00679
 25 Ti   -0.00001   -0.01289   -3.12365
 26 Ti    0.00014   -0.00030    3.25642
 27 O    -2.38723    0.00155   -1.01934
 28 O     2.38701    0.00158   -1.01934
 29 O    -0.00069    0.00857    0.84813
 30 O    -0.00037    0.00453   -1.85684
 31 Ti    0.00197    0.00209    2.31647
 32 Ti   -0.00345   -0.02790   -0.85688
 33 O    -0.79127    0.03252    0.01745
 34 O     0.78790    0.02946    0.01068
 35 O    -0.01167    0.04148   -0.99781
 36 O    -0.00034   -0.00983    0.78738
 37 Ti   -0.00118    0.07406   -1.06813
 38 Ti    0.00087    0.01432   -1.26941
 39 O     0.01001   -0.00618    0.21737
 40 O     0.00319   -0.00381    0.21511
 41 O    -0.00777   -0.01062    1.06192
 42 O    -0.00137   -0.03489    1.41670
 43 Ti   -0.03546   -0.58502   -1.41437
 44 Ti    0.05418   -0.09323   -2.80026
 45 O    -0.83815    1.46338    0.93716
 46 O     0.86467    1.51119    1.04373
 47 O     0.07299    0.02061    0.91332
 48 O     0.00006   -0.00199    2.00744
 49 Ti   -0.00016    0.00512   -3.13013
 50 Ti    0.00014    0.00284    3.25946
 51 O    -2.38676   -0.00102   -1.01913
 52 O     2.38651   -0.00099   -1.01902
 53 O    -0.00126    0.01273    0.84433
 54 O    -0.00042   -0.00322   -1.85977
 55 Ti    0.00538    0.00020    2.31577
 56 Ti   -0.00400   -0.04484   -0.84313
 57 O    -0.79863    0.02273    0.02918
 58 O     0.79215    0.01987    0.01476
 59 O    -0.00868    0.04822   -1.02485
 60 O     0.00380    0.03706    0.66212
 61 Ti   -0.00916   -0.07188   -1.08649
 62 Ti   -0.00597    0.06317   -1.18669
 63 O    -0.00556   -0.02516    0.22414
 64 O     0.01197   -0.00867    0.21149
 65 O     0.00925   -0.03950    1.43144
 66 O     0.00211   -0.18682    1.30962
 67 Ti   -0.00714    0.69126   -1.36422
 68 Ti    0.02941    1.38183   -1.61284
 69 O    -0.92614   -1.57428    1.03004
 70 O     0.93145   -1.60428    1.06995
 71 O     0.00771   -0.44023    0.31164
 72 N     0.33276    0.10350   -0.38929
 73 N    -0.21285    0.02365   -0.43513
 74 O    -0.22684    0.02726    0.56754

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.823805    3.734407   26.477713    ( 0.0000,  0.0000,  0.0000)
  73 N      3.287352    3.867053   25.446644    ( 0.0000,  0.0000,  0.0000)
  74 O      3.773073    3.994831   24.339690    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:24:26  -2.25   +inf  -615.510382    3      1      
iter:   2  06:27:19  -3.06  -3.26  -615.609454    3      1      
iter:   3  06:30:13  -3.56  -3.25  -615.557182    3      1      
iter:   4  06:33:08  -3.74  -3.64  -615.523488    3      1      
iter:   5  06:36:05  -3.99  -3.48  -615.564217    2      1      
iter:   6  06:39:00  -4.11  -3.65  -615.557829    2      1      
iter:   7  06:41:55  -4.33  -3.81  -615.567363    2      1      
iter:   8  06:44:50  -4.72  -3.67  -615.552328    2      1      
iter:   9  06:47:44  -4.97  -4.08  -615.545902    2      1      
iter:  10  06:50:39  -5.53  -4.43  -615.549310    2      1      
iter:  11  06:53:34  -5.54  -4.37  -615.544450    2      1      
iter:  12  06:56:28  -6.01  -4.52  -615.546550    2      1      
iter:  13  06:59:21  -6.34  -4.86  -615.546366    2      1      
iter:  14  07:02:03  -6.54  -4.85  -615.546004    2      1      
iter:  15  07:04:44  -6.70  -4.89  -615.546257    2      1      
iter:  16  07:07:24  -7.08  -4.98  -615.546406    2      1      
iter:  17  07:10:05  -7.28  -5.11  -615.546401    2      1      
iter:  18  07:12:46  -7.41  -5.24  -615.546189    2      1      

Converged after 18 iterations.

Dipole moment: (-48.273857, -51.091415, 1.516486) |e|*Ang

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

Kinetic:       +651.870728
Potential:     -809.309837
External:        +0.000000
XC:            -489.629660
Entropy (-ST):   -0.280633
Local:          +31.662897
--------------------------
Free energy:   -615.686505
Extrapolated:  -615.546189

Fermi level: -5.31710

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.54239    0.20109
  0   295     -5.52752    0.19807
  0   296     -5.14780    0.03453
  0   297     -4.97085    0.00676

  1   294     -5.58631    0.41625
  1   295     -5.55024    0.40508
  1   296     -5.12303    0.05581
  1   297     -4.95871    0.01201



Forces in eV/Ang:
  0 O    -0.00005    0.00211    2.00555
  1 Ti   -0.00011    0.00546   -3.12970
  2 Ti    0.00011   -0.00187    3.25982
  3 O    -2.38797   -0.00035   -1.02045
  4 O     2.38775   -0.00037   -1.02040
  5 O    -0.00013   -0.00239    0.82009
  6 O    -0.00037    0.00647   -1.86087
  7 Ti    0.00313    0.00364    2.30275
  8 Ti   -0.00180    0.07263   -0.81344
  9 O    -0.74810    0.00317   -0.01509
 10 O     0.74241    0.00995   -0.02626
 11 O    -0.01062    0.03070   -1.02224
 12 O    -0.00238   -0.06522    0.67116
 13 Ti   -0.00071    0.01227   -1.05439
 14 Ti   -0.00036   -0.06429   -1.17391
 15 O    -0.03813   -0.02890    0.23705
 16 O     0.04461   -0.01698    0.22496
 17 O     0.00643    0.04689    1.42431
 18 O     0.01487    0.12252    1.31081
 19 Ti   -0.00107   -0.01524   -1.15303
 20 Ti    0.03123   -1.41100   -1.87137
 21 O    -0.28357    0.03890    0.26405
 22 O     0.28016    0.04635    0.24731
 23 O     0.00055    0.40568    0.36378
 24 O     0.00001    0.00210    2.00662
 25 Ti   -0.00001   -0.01292   -3.12321
 26 Ti    0.00014   -0.00029    3.25616
 27 O    -2.38697    0.00155   -1.01956
 28 O     2.38675    0.00158   -1.01956
 29 O    -0.00069    0.00857    0.84748
 30 O    -0.00037    0.00454   -1.85728
 31 Ti    0.00197    0.00211    2.31721
 32 Ti   -0.00345   -0.02785   -0.85515
 33 O    -0.79116    0.03250    0.01715
 34 O     0.78779    0.02944    0.01038
 35 O    -0.01168    0.04150   -0.99845
 36 O    -0.00034   -0.00972    0.78580
 37 Ti   -0.00115    0.07408   -1.06561
 38 Ti    0.00087    0.01415   -1.26714
 39 O     0.00990   -0.00611    0.21715
 40 O     0.00330   -0.00375    0.21487
 41 O    -0.00777   -0.01021    1.05884
 42 O    -0.00130   -0.03450    1.41540
 43 Ti   -0.03678   -0.58684   -1.41249
 44 Ti    0.06192   -0.10257   -2.80363
 45 O    -0.83801    1.46388    0.93244
 46 O     0.86478    1.51296    1.04339
 47 O     0.07357    0.02164    0.91129
 48 O     0.00006   -0.00199    2.00727
 49 Ti   -0.00016    0.00516   -3.12968
 50 Ti    0.00014    0.00284    3.25922
 51 O    -2.38649   -0.00102   -1.01934
 52 O     2.38624   -0.00099   -1.01923
 53 O    -0.00126    0.01272    0.84378
 54 O    -0.00042   -0.00321   -1.86021
 55 Ti    0.00538    0.00022    2.31650
 56 Ti   -0.00400   -0.04485   -0.84156
 57 O    -0.79852    0.02277    0.02888
 58 O     0.79204    0.01990    0.01446
 59 O    -0.00868    0.04822   -1.02548
 60 O     0.00380    0.03701    0.66097
 61 Ti   -0.00918   -0.07234   -1.08449
 62 Ti   -0.00596    0.06312   -1.18457
 63 O    -0.00558   -0.02511    0.22394
 64 O     0.01199   -0.00862    0.21129
 65 O     0.00929   -0.03958    1.43080
 66 O     0.00209   -0.18710    1.30827
 67 Ti   -0.00683    0.69177   -1.36312
 68 Ti    0.02923    1.38394   -1.61285
 69 O    -0.92784   -1.57582    1.03128
 70 O     0.93225   -1.60525    1.07067
 71 O     0.00762   -0.44094    0.30959
 72 N     0.34359    0.03931   -0.45801
 73 N    -0.23818    0.10437   -0.35197
 74 O    -0.27877    0.04049    0.52814

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.824263    3.738952   26.479931    ( 0.0000,  0.0000,  0.0000)
  73 N      3.288069    3.857451   25.451375    ( 0.0000,  0.0000,  0.0000)
  74 O      3.777361    3.983649   24.350884    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:45:30  -2.86   +inf  -615.621442    3      1      
iter:   2  07:48:27  -3.53  -3.16  -615.505456    3      1      
iter:   3  07:51:23  -4.07  -3.15  -615.560658    3      1      
iter:   4  07:54:18  -3.96  -3.59  -615.525220    3      1      
iter:   5  07:57:12  -4.14  -3.49  -615.582974    3      1      
iter:   6  08:00:07  -4.54  -3.47  -615.567871    3      1      
iter:   7  08:03:00  -4.57  -3.64  -615.533869    2      1      
iter:   8  08:05:55  -4.88  -3.81  -615.553963    3      1      
iter:   9  08:08:49  -5.36  -3.97  -615.545334    2      1      
iter:  10  08:11:43  -5.82  -4.34  -615.545299    2      1      
iter:  11  08:14:36  -5.91  -4.39  -615.545465    2      1      
iter:  12  08:17:30  -6.19  -4.62  -615.545214    2      1      
iter:  13  08:20:24  -6.47  -4.68  -615.545528    2      1      
iter:  14  08:23:17  -6.91  -4.80  -615.545374    2      1      
iter:  15  08:26:11  -6.81  -4.88  -615.545974    2      1      
iter:  16  08:29:04  -7.28  -5.04  -615.545764    2      1      
iter:  17  08:31:46  -7.55  -5.17  -615.545754    2      1      

Converged after 17 iterations.

Dipole moment: (-48.272051, -51.092125, 1.506041) |e|*Ang

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

Kinetic:       +652.743574
Potential:     -809.981423
External:        +0.000000
XC:            -489.834095
Entropy (-ST):   -0.280368
Local:          +31.666374
--------------------------
Free energy:   -615.685938
Extrapolated:  -615.545754

Fermi level: -5.32683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.55205    0.20108
  0   295     -5.53717    0.19805
  0   296     -5.15798    0.03466
  0   297     -4.97974    0.00670

  1   294     -5.59612    0.41627
  1   295     -5.55989    0.40506
  1   296     -5.13327    0.05606
  1   297     -4.96779    0.01193



Forces in eV/Ang:
  0 O    -0.00005    0.00213    2.00503
  1 Ti   -0.00011    0.00546   -3.13074
  2 Ti    0.00011   -0.00186    3.25895
  3 O    -2.38775   -0.00035   -1.02054
  4 O     2.38753   -0.00037   -1.02048
  5 O    -0.00013   -0.00237    0.81996
  6 O    -0.00037    0.00646   -1.86062
  7 Ti    0.00313    0.00372    2.30252
  8 Ti   -0.00180    0.07274   -0.81349
  9 O    -0.74809    0.00318   -0.01497
 10 O     0.74240    0.00996   -0.02614
 11 O    -0.01062    0.03070   -1.02238
 12 O    -0.00238   -0.06513    0.67068
 13 Ti   -0.00072    0.01248   -1.05444
 14 Ti   -0.00037   -0.06407   -1.17361
 15 O    -0.03815   -0.02889    0.23690
 16 O     0.04464   -0.01696    0.22482
 17 O     0.00637    0.04678    1.42370
 18 O     0.01491    0.12255    1.31027
 19 Ti   -0.00110   -0.01461   -1.14873
 20 Ti    0.03197   -1.41125   -1.86810
 21 O    -0.28384    0.03899    0.26633
 22 O     0.28044    0.04646    0.24960
 23 O     0.00097    0.40631    0.36624
 24 O     0.00001    0.00210    2.00616
 25 Ti   -0.00001   -0.01296   -3.12425
 26 Ti    0.00014   -0.00030    3.25530
 27 O    -2.38675    0.00156   -1.01963
 28 O     2.38653    0.00159   -1.01963
 29 O    -0.00069    0.00856    0.84729
 30 O    -0.00037    0.00454   -1.85704
 31 Ti    0.00197    0.00210    2.31706
 32 Ti   -0.00345   -0.02793   -0.85511
 33 O    -0.79116    0.03250    0.01730
 34 O     0.78779    0.02944    0.01053
 35 O    -0.01167    0.04148   -0.99863
 36 O    -0.00034   -0.00976    0.78524
 37 Ti   -0.00114    0.07354   -1.06581
 38 Ti    0.00087    0.01399   -1.26690
 39 O     0.00973   -0.00616    0.21701
 40 O     0.00349   -0.00379    0.21471
 41 O    -0.00776   -0.01001    1.05854
 42 O    -0.00132   -0.03441    1.41528
 43 Ti   -0.03733   -0.58746   -1.40772
 44 Ti    0.06456   -0.10342   -2.80592
 45 O    -0.83850    1.46406    0.93646
 46 O     0.86502    1.51363    1.04876
 47 O     0.07374    0.02193    0.91569
 48 O     0.00006   -0.00200    2.00674
 49 Ti   -0.00016    0.00520   -3.13074
 50 Ti    0.00014    0.00284    3.25833
 51 O    -2.38627   -0.00102   -1.01942
 52 O     2.38602   -0.00099   -1.01931
 53 O    -0.00127    0.01272    0.84364
 54 O    -0.00042   -0.00320   -1.85997
 55 Ti    0.00538    0.00013    2.31629
 56 Ti   -0.00400   -0.04489   -0.84166
 57 O    -0.79852    0.02276    0.02901
 58 O     0.79204    0.01989    0.01458
 59 O    -0.00868    0.04822   -1.02563
 60 O     0.00380    0.03699    0.66047
 61 Ti   -0.00921   -0.07204   -1.08484
 62 Ti   -0.00595    0.06307   -1.18437
 63 O    -0.00575   -0.02508    0.22382
 64 O     0.01216   -0.00859    0.21118
 65 O     0.00929   -0.03956    1.43036
 66 O     0.00205   -0.18720    1.30781
 67 Ti   -0.00644    0.69175   -1.35805
 68 Ti    0.02902    1.38502   -1.60903
 69 O    -0.92865   -1.57663    1.03643
 70 O     0.93279   -1.60564    1.07468
 71 O     0.00745   -0.44197    0.31248
 72 N     0.15900   -0.05068   -0.07102
 73 N    -0.15924    0.16805   -0.43904
 74 O    -0.16359    0.00873    0.23001

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.825959    3.747629   26.486726    ( 0.0000,  0.0000,  0.0000)
  73 N      3.288293    3.838023   25.459562    ( 0.0000,  0.0000,  0.0000)
  74 O      3.783516    3.962014   24.373648    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:48:56  -2.28   +inf  -615.676552    4      1      
iter:   2  08:51:50  -3.00  -2.94  -615.502580    3      1      
iter:   3  08:54:45  -3.50  -2.98  -615.576842    3      1      
iter:   4  08:57:42  -3.25  -3.26  -615.492020    3      1      
iter:   5  09:00:38  -3.64  -3.12  -615.608995    3      1      
iter:   6  09:03:32  -4.04  -3.23  -615.599680    3      1      
iter:   7  09:06:26  -3.94  -3.27  -615.522654    3      1      
iter:   8  09:09:20  -4.47  -3.65  -615.537598    3      1      
iter:   9  09:12:14  -4.66  -3.97  -615.532139    3      1      
iter:  10  09:15:07  -5.16  -3.98  -615.538312    2      1      
iter:  11  09:18:01  -5.22  -4.08  -615.532414    2      1      
iter:  12  09:20:55  -5.73  -4.21  -615.535011    2      1      
iter:  13  09:23:50  -5.93  -4.40  -615.535060    2      1      
iter:  14  09:26:45  -6.08  -4.52  -615.535773    2      1      
iter:  15  09:29:39  -6.45  -4.73  -615.535503    2      1      
iter:  16  09:32:35  -6.68  -4.87  -615.535465    2      1      
iter:  17  09:35:17  -7.02  -4.93  -615.535002    2      1      
iter:  18  09:38:00  -7.23  -5.01  -615.535461    2      1      
iter:  19  09:40:41  -7.43  -5.18  -615.535409    2      1      

Converged after 19 iterations.

Dipole moment: (-48.267899, -51.092473, 1.476398) |e|*Ang

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

Kinetic:       +654.426242
Potential:     -811.277012
External:        +0.000000
XC:            -490.212688
Entropy (-ST):   -0.280593
Local:          +31.668345
--------------------------
Free energy:   -615.675705
Extrapolated:  -615.535409

Fermi level: -5.35430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.57901    0.20098
  0   295     -5.56413    0.19794
  0   296     -5.18688    0.03508
  0   297     -5.00513    0.00657

  1   294     -5.62326    0.41618
  1   295     -5.58688    0.40488
  1   296     -5.16238    0.05687
  1   297     -4.99370    0.01175



Forces in eV/Ang:
  0 O    -0.00005    0.00212    2.00559
  1 Ti   -0.00011    0.00546   -3.12990
  2 Ti    0.00011   -0.00186    3.25931
  3 O    -2.38763   -0.00035   -1.01959
  4 O     2.38740   -0.00037   -1.01954
  5 O    -0.00013   -0.00236    0.81998
  6 O    -0.00037    0.00645   -1.86105
  7 Ti    0.00313    0.00371    2.30290
  8 Ti   -0.00180    0.07272   -0.81216
  9 O    -0.74810    0.00318   -0.01500
 10 O     0.74241    0.00996   -0.02617
 11 O    -0.01061    0.03067   -1.02273
 12 O    -0.00238   -0.06497    0.66975
 13 Ti   -0.00074    0.01257   -1.05376
 14 Ti   -0.00038   -0.06410   -1.17239
 15 O    -0.03772   -0.02895    0.23634
 16 O     0.04420   -0.01700    0.22426
 17 O     0.00630    0.04686    1.42319
 18 O     0.01506    0.12280    1.30817
 19 Ti   -0.00115   -0.01412   -1.14740
 20 Ti    0.03327   -1.41158   -1.86854
 21 O    -0.28458    0.03879    0.26284
 22 O     0.28110    0.04625    0.24614
 23 O     0.00112    0.40709    0.36220
 24 O     0.00001    0.00210    2.00674
 25 Ti   -0.00001   -0.01301   -3.12341
 26 Ti    0.00014   -0.00030    3.25567
 27 O    -2.38662    0.00156   -1.01868
 28 O     2.38640    0.00159   -1.01868
 29 O    -0.00069    0.00856    0.84726
 30 O    -0.00037    0.00454   -1.85747
 31 Ti    0.00197    0.00214    2.31740
 32 Ti   -0.00345   -0.02789   -0.85369
 33 O    -0.79115    0.03249    0.01723
 34 O     0.78778    0.02944    0.01047
 35 O    -0.01167    0.04149   -0.99894
 36 O    -0.00034   -0.00971    0.78417
 37 Ti   -0.00111    0.07285   -1.06526
 38 Ti    0.00087    0.01388   -1.26620
 39 O     0.01007   -0.00612    0.21647
 40 O     0.00314   -0.00374    0.21414
 41 O    -0.00778   -0.00980    1.05652
 42 O    -0.00124   -0.03430    1.41363
 43 Ti   -0.03914   -0.58972   -1.40605
 44 Ti    0.07190   -0.10731   -2.81709
 45 O    -0.84101    1.46666    0.93732
 46 O     0.86684    1.51663    1.04975
 47 O     0.07188    0.02253    0.91456
 48 O     0.00006   -0.00200    2.00730
 49 Ti   -0.00016    0.00527   -3.12990
 50 Ti    0.00014    0.00285    3.25869
 51 O    -2.38614   -0.00102   -1.01847
 52 O     2.38590   -0.00099   -1.01836
 53 O    -0.00127    0.01270    0.84366
 54 O    -0.00042   -0.00320   -1.86039
 55 Ti    0.00538    0.00011    2.31663
 56 Ti   -0.00400   -0.04487   -0.84034
 57 O    -0.79851    0.02276    0.02895
 58 O     0.79203    0.01989    0.01452
 59 O    -0.00867    0.04822   -1.02595
 60 O     0.00380    0.03683    0.65958
 61 Ti   -0.00925   -0.07154   -1.08466
 62 Ti   -0.00592    0.06317   -1.18344
 63 O    -0.00537   -0.02506    0.22323
 64 O     0.01177   -0.00858    0.21059
 65 O     0.00931   -0.03977    1.43009
 66 O     0.00202   -0.18760    1.30598
 67 Ti   -0.00582    0.69363   -1.35668
 68 Ti    0.02842    1.38665   -1.60968
 69 O    -0.93111   -1.57971    1.03742
 70 O     0.93456   -1.60777    1.07327
 71 O     0.00721   -0.44350    0.30855
 72 N    -0.09198   -0.17355    0.43581
 73 N    -0.17787    0.27783   -0.18433
 74 O     0.13134    0.04574   -0.51178

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.837119    3.745077   26.492329    ( 0.0000,  0.0000,  0.0000)
  73 N      3.285285    3.847147   25.461184    ( 0.0000,  0.0000,  0.0000)
  74 O      3.772573    3.986581   24.377045    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:59:15  -2.55   +inf  -615.605306    3      1      
iter:   2  10:02:10  -3.30  -3.19  -615.495413    3      1      
iter:   3  10:05:07  -3.80  -3.17  -615.550783    3      1      
iter:   4  10:08:02  -3.83  -3.63  -615.520370    3      1      
iter:   5  10:10:59  -4.07  -3.56  -615.570165    3      1      
iter:   6  10:13:55  -4.51  -3.51  -615.560468    2      1      
iter:   7  10:16:49  -4.59  -3.62  -615.525704    2      1      
iter:   8  10:19:43  -4.76  -3.80  -615.548300    3      1      
iter:   9  10:22:39  -5.31  -3.92  -615.537868    2      1      
iter:  10  10:25:36  -5.82  -4.37  -615.537462    2      1      
iter:  11  10:28:33  -5.94  -4.42  -615.537413    2      1      
iter:  12  10:31:28  -6.11  -4.66  -615.537426    2      1      
iter:  13  10:34:21  -6.58  -4.77  -615.537628    2      1      
iter:  14  10:37:02  -6.80  -4.82  -615.537724    2      1      
iter:  15  10:39:43  -6.81  -4.99  -615.538171    2      1      
iter:  16  10:42:25  -7.27  -5.06  -615.537902    2      1      
iter:  17  10:45:06  -7.40  -5.26  -615.537919    2      1      
iter:  18  10:47:45  -7.67  -5.35  -615.537821    2      1      

Converged after 18 iterations.

Dipole moment: (-48.267790, -51.091204, 1.477678) |e|*Ang

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

Kinetic:       +654.878310
Potential:     -811.620169
External:        +0.000000
XC:            -490.322974
Entropy (-ST):   -0.280676
Local:          +31.667349
--------------------------
Free energy:   -615.678159
Extrapolated:  -615.537821

Fermi level: -5.35309

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.57816    0.20105
  0   295     -5.56326    0.19801
  0   296     -5.18460    0.03477
  0   297     -5.00613    0.00671

  1   294     -5.62208    0.41619
  1   295     -5.58598    0.40500
  1   296     -5.15983    0.05621
  1   297     -4.99434    0.01197



Forces in eV/Ang:
  0 O    -0.00005    0.00213    2.00598
  1 Ti   -0.00011    0.00546   -3.13033
  2 Ti    0.00011   -0.00186    3.25879
  3 O    -2.38770   -0.00035   -1.01989
  4 O     2.38747   -0.00037   -1.01984
  5 O    -0.00013   -0.00236    0.82014
  6 O    -0.00037    0.00647   -1.86068
  7 Ti    0.00313    0.00372    2.30190
  8 Ti   -0.00180    0.07269   -0.81397
  9 O    -0.74818    0.00318   -0.01510
 10 O     0.74249    0.00996   -0.02626
 11 O    -0.01062    0.03069   -1.02250
 12 O    -0.00238   -0.06497    0.67071
 13 Ti   -0.00072    0.01235   -1.05468
 14 Ti   -0.00038   -0.06435   -1.17341
 15 O    -0.03786   -0.02888    0.23674
 16 O     0.04434   -0.01694    0.22465
 17 O     0.00636    0.04713    1.42419
 18 O     0.01497    0.12300    1.30953
 19 Ti   -0.00103   -0.01509   -1.14964
 20 Ti    0.03246   -1.41341   -1.87154
 21 O    -0.28430    0.03915    0.26308
 22 O     0.28089    0.04665    0.24637
 23 O     0.00112    0.40707    0.36204
 24 O     0.00001    0.00210    2.00712
 25 Ti   -0.00001   -0.01301   -3.12386
 26 Ti    0.00014   -0.00030    3.25513
 27 O    -2.38669    0.00156   -1.01898
 28 O     2.38647    0.00159   -1.01899
 29 O    -0.00069    0.00856    0.84751
 30 O    -0.00037    0.00454   -1.85709
 31 Ti    0.00197    0.00209    2.31637
 32 Ti   -0.00345   -0.02792   -0.85575
 33 O    -0.79123    0.03252    0.01715
 34 O     0.78786    0.02946    0.01038
 35 O    -0.01167    0.04148   -0.99871
 36 O    -0.00034   -0.00979    0.78560
 37 Ti   -0.00111    0.07272   -1.06654
 38 Ti    0.00086    0.01405   -1.26703
 39 O     0.01022   -0.00607    0.21688
 40 O     0.00298   -0.00370    0.21459
 41 O    -0.00776   -0.00998    1.05943
 42 O    -0.00128   -0.03459    1.41470
 43 Ti   -0.03834   -0.58971   -1.40959
 44 Ti    0.06777   -0.10121   -2.81726
 45 O    -0.84098    1.46656    0.94103
 46 O     0.86633    1.51557    1.05023
 47 O     0.07125    0.02209    0.91519
 48 O     0.00006   -0.00200    2.00769
 49 Ti   -0.00016    0.00526   -3.13035
 50 Ti    0.00014    0.00285    3.25816
 51 O    -2.38621   -0.00102   -1.01877
 52 O     2.38596   -0.00099   -1.01866
 53 O    -0.00127    0.01270    0.84383
 54 O    -0.00042   -0.00321   -1.86002
 55 Ti    0.00538    0.00015    2.31560
 56 Ti   -0.00400   -0.04484   -0.84217
 57 O    -0.79859    0.02274    0.02886
 58 O     0.79211    0.01986    0.01444
 59 O    -0.00868    0.04822   -1.02574
 60 O     0.00380    0.03685    0.66051
 61 Ti   -0.00923   -0.07107   -1.08563
 62 Ti   -0.00593    0.06327   -1.18412
 63 O    -0.00529   -0.02518    0.22365
 64 O     0.01169   -0.00869    0.21102
 65 O     0.00932   -0.03989    1.43040
 66 O     0.00201   -0.18757    1.30707
 67 Ti   -0.00580    0.69465   -1.35920
 68 Ti    0.02839    1.38547   -1.61015
 69 O    -0.92993   -1.57890    1.03706
 70 O     0.93385   -1.60705    1.07272
 71 O     0.00727   -0.44313    0.30831
 72 N    -0.15938   -0.16338    0.55453
 73 N    -0.17653    0.25096   -0.09283
 74 O     0.19082    0.08911   -0.67117

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.849287    3.740932   26.497730    ( 0.0000,  0.0000,  0.0000)
  73 N      3.281715    3.860207   25.461811    ( 0.0000,  0.0000,  0.0000)
  74 O      3.759261    4.018043   24.377052    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:15:08  -2.37   +inf  -615.589068    3      1      
iter:   2  11:18:03  -3.17  -3.32  -615.507308    3      1      
iter:   3  11:20:57  -3.67  -3.26  -615.551663    3      1      
iter:   4  11:23:51  -3.84  -3.75  -615.533649    2      1      
iter:   5  11:26:45  -4.00  -3.71  -615.564580    3      1      
iter:   6  11:29:38  -4.35  -3.65  -615.558544    2      1      
iter:   7  11:32:31  -4.57  -3.76  -615.536438    2      1      
iter:   8  11:35:25  -4.85  -3.97  -615.548020    3      1      
iter:   9  11:38:21  -5.39  -4.21  -615.544161    2      1      
iter:  10  11:41:14  -5.68  -4.47  -615.543619    2      1      
iter:  11  11:44:08  -5.87  -4.61  -615.543692    2      1      
iter:  12  11:47:02  -6.20  -4.78  -615.544150    2      1      
iter:  13  11:49:56  -6.53  -4.89  -615.544296    2      1      
iter:  14  11:52:49  -6.74  -4.99  -615.544596    2      1      
iter:  15  11:55:31  -7.09  -5.08  -615.544286    2      1      
iter:  16  11:58:11  -7.55  -5.22  -615.544360    2      1      

Converged after 16 iterations.

Dipole moment: (-48.268685, -51.089791, 1.483875) |e|*Ang

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

Kinetic:       +654.963159
Potential:     -811.678254
External:        +0.000000
XC:            -490.354426
Entropy (-ST):   -0.280312
Local:          +31.665317
--------------------------
Free energy:   -615.684516
Extrapolated:  -615.544360

Fermi level: -5.34707

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.57273    0.20116
  0   295     -5.55784    0.19814
  0   296     -5.17687    0.03427
  0   297     -5.00292    0.00689

  1   294     -5.61647    0.41630
  1   295     -5.58052    0.40520
  1   296     -5.15176    0.05521
  1   297     -4.99054    0.01223



Forces in eV/Ang:
  0 O    -0.00005    0.00214    2.00673
  1 Ti   -0.00011    0.00546   -3.13065
  2 Ti    0.00011   -0.00186    3.25874
  3 O    -2.38779   -0.00035   -1.01979
  4 O     2.38756   -0.00037   -1.01974
  5 O    -0.00013   -0.00236    0.82061
  6 O    -0.00037    0.00648   -1.86039
  7 Ti    0.00313    0.00369    2.30155
  8 Ti   -0.00180    0.07265   -0.81552
  9 O    -0.74833    0.00318   -0.01486
 10 O     0.74264    0.00996   -0.02603
 11 O    -0.01062    0.03073   -1.02169
 12 O    -0.00238   -0.06494    0.67232
 13 Ti   -0.00070    0.01200   -1.05598
 14 Ti   -0.00038   -0.06457   -1.17556
 15 O    -0.03804   -0.02882    0.23731
 16 O     0.04452   -0.01688    0.22523
 17 O     0.00643    0.04735    1.42585
 18 O     0.01489    0.12317    1.31116
 19 Ti   -0.00089   -0.01628   -1.15123
 20 Ti    0.03128   -1.41572   -1.87389
 21 O    -0.28407    0.03953    0.26381
 22 O     0.28075    0.04712    0.24705
 23 O     0.00094    0.40735    0.36403
 24 O     0.00001    0.00209    2.00787
 25 Ti   -0.00001   -0.01299   -3.12421
 26 Ti    0.00014   -0.00030    3.25508
 27 O    -2.38678    0.00156   -1.01888
 28 O     2.38656    0.00159   -1.01888
 29 O    -0.00069    0.00856    0.84807
 30 O    -0.00037    0.00454   -1.85681
 31 Ti    0.00197    0.00206    2.31600
 32 Ti   -0.00344   -0.02791   -0.85753
 33 O    -0.79139    0.03254    0.01739
 34 O     0.78802    0.02949    0.01063
 35 O    -0.01168    0.04149   -0.99786
 36 O    -0.00034   -0.00984    0.78771
 37 Ti   -0.00112    0.07250   -1.06850
 38 Ti    0.00086    0.01426   -1.26887
 39 O     0.01031   -0.00605    0.21744
 40 O     0.00288   -0.00368    0.21518
 41 O    -0.00771   -0.01028    1.06348
 42 O    -0.00132   -0.03503    1.41611
 43 Ti   -0.03703   -0.58879   -1.41181
 44 Ti    0.06187   -0.09328   -2.81341
 45 O    -0.84089    1.46638    0.94549
 46 O     0.86577    1.51415    1.05107
 47 O     0.07053    0.02152    0.91759
 48 O     0.00006   -0.00201    2.00843
 49 Ti   -0.00016    0.00523   -3.13069
 50 Ti    0.00014    0.00284    3.25812
 51 O    -2.38630   -0.00102   -1.01867
 52 O     2.38605   -0.00099   -1.01856
 53 O    -0.00126    0.01270    0.84428
 54 O    -0.00042   -0.00322   -1.85974
 55 Ti    0.00538    0.00021    2.31527
 56 Ti   -0.00399   -0.04483   -0.84368
 57 O    -0.79876    0.02271    0.02912
 58 O     0.79227    0.01984    0.01469
 59 O    -0.00868    0.04821   -1.02495
 60 O     0.00380    0.03682    0.66210
 61 Ti   -0.00921   -0.07035   -1.08723
 62 Ti   -0.00595    0.06330   -1.18591
 63 O    -0.00527   -0.02528    0.22418
 64 O     0.01167   -0.00879    0.21155
 65 O     0.00932   -0.03991    1.43102
 66 O     0.00200   -0.18731    1.30843
 67 Ti   -0.00585    0.69495   -1.35998
 68 Ti    0.02847    1.38412   -1.60937
 69 O    -0.92860   -1.57773    1.03710
 70 O     0.93324   -1.60625    1.07287
 71 O     0.00732   -0.44286    0.30962
 72 N    -0.13760   -0.14593    0.53959
 73 N    -0.19599    0.27864    0.02114
 74 O     0.21849    0.07819   -0.79754

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.860673    3.733162   26.500764    ( 0.0000,  0.0000,  0.0000)
  73 N      3.275764    3.879976   25.459335    ( 0.0000,  0.0000,  0.0000)
  74 O      3.740985    4.051653   24.365374    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:38:17  -2.19   +inf  -615.536042    4      1      
iter:   2  12:41:11  -3.00  -3.36  -615.594487    3      1      
iter:   3  12:44:07  -3.48  -3.36  -615.563724    2      1      
iter:   4  12:47:02  -3.56  -3.64  -615.546776    3      1      
iter:   5  12:49:58  -3.82  -3.66  -615.567765    2      1      
iter:   6  12:52:55  -4.27  -3.76  -615.559642    2      1      
iter:   7  12:55:50  -4.42  -4.03  -615.568316    2      1      
iter:   8  12:58:46  -4.74  -3.87  -615.559722    2      1      
iter:   9  13:01:41  -5.16  -4.25  -615.558235    2      1      
iter:  10  13:04:35  -5.55  -4.38  -615.557996    2      1      
iter:  11  13:07:29  -5.60  -4.62  -615.557140    2      1      
iter:  12  13:10:24  -6.11  -4.55  -615.557211    2      1      
iter:  13  13:13:20  -6.21  -4.61  -615.557584    2      1      
iter:  14  13:16:14  -6.59  -4.89  -615.558496    2      1      
iter:  15  13:19:09  -6.94  -4.94  -615.557439    2      1      
iter:  16  13:22:02  -7.25  -5.02  -615.557612    2      1      
iter:  17  13:24:43  -7.22  -5.17  -615.557871    2      1      
iter:  18  13:27:23  -7.91  -5.36  -615.557880    2      1      

Converged after 18 iterations.

Dipole moment: (-48.272507, -51.088641, 1.506741) |e|*Ang

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

Kinetic:       +654.163021
Potential:     -811.053864
External:        +0.000000
XC:            -490.185764
Entropy (-ST):   -0.280264
Local:          +31.658860
--------------------------
Free energy:   -615.698012
Extrapolated:  -615.557880

Fermi level: -5.32567

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.55204    0.20130
  0   295     -5.53710    0.19829
  0   296     -5.15319    0.03361
  0   297     -4.98588    0.00719

  1   294     -5.59529    0.41636
  1   295     -5.55976    0.40543
  1   296     -5.12767    0.05392
  1   297     -4.97273    0.01266



Forces in eV/Ang:
  0 O    -0.00005    0.00213    2.00714
  1 Ti   -0.00011    0.00547   -3.13068
  2 Ti    0.00011   -0.00186    3.25906
  3 O    -2.38840   -0.00035   -1.01982
  4 O     2.38818   -0.00037   -1.01977
  5 O    -0.00013   -0.00237    0.82174
  6 O    -0.00037    0.00649   -1.85942
  7 Ti    0.00313    0.00370    2.30121
  8 Ti   -0.00181    0.07263   -0.81735
  9 O    -0.74839    0.00318   -0.01440
 10 O     0.74270    0.00996   -0.02557
 11 O    -0.01062    0.03077   -1.02043
 12 O    -0.00239   -0.06498    0.67446
 13 Ti   -0.00070    0.01181   -1.05841
 14 Ti   -0.00032   -0.06479   -1.17981
 15 O    -0.03842   -0.02872    0.23785
 16 O     0.04489   -0.01680    0.22575
 17 O     0.00652    0.04747    1.42777
 18 O     0.01472    0.12321    1.31387
 19 Ti   -0.00077   -0.01761   -1.15579
 20 Ti    0.02939   -1.41678   -1.87802
 21 O    -0.28314    0.04013    0.26418
 22 O     0.27997    0.04767    0.24736
 23 O     0.00045    0.40685    0.36483
 24 O     0.00001    0.00210    2.00823
 25 Ti   -0.00001   -0.01295   -3.12424
 26 Ti    0.00014   -0.00031    3.25538
 27 O    -2.38741    0.00156   -1.01891
 28 O     2.38718    0.00159   -1.01892
 29 O    -0.00069    0.00857    0.84931
 30 O    -0.00037    0.00454   -1.85582
 31 Ti    0.00198    0.00203    2.31569
 32 Ti   -0.00345   -0.02795   -0.85965
 33 O    -0.79146    0.03256    0.01789
 34 O     0.78810    0.02951    0.01112
 35 O    -0.01168    0.04148   -0.99656
 36 O    -0.00036   -0.00992    0.79037
 37 Ti   -0.00120    0.07198   -1.07193
 38 Ti    0.00090    0.01441   -1.27259
 39 O     0.01028   -0.00604    0.21789
 40 O     0.00291   -0.00368    0.21567
 41 O    -0.00764   -0.01062    1.06704
 42 O    -0.00141   -0.03532    1.41836
 43 Ti   -0.03501   -0.58641   -1.41710
 44 Ti    0.05277   -0.08786   -2.80722
 45 O    -0.83941    1.46495    0.94742
 46 O     0.86423    1.51106    1.04817
 47 O     0.06963    0.01998    0.91711
 48 O     0.00006   -0.00201    2.00885
 49 Ti   -0.00016    0.00518   -3.13073
 50 Ti    0.00014    0.00285    3.25843
 51 O    -2.38692   -0.00102   -1.01871
 52 O     2.38668   -0.00099   -1.01859
 53 O    -0.00126    0.01271    0.84541
 54 O    -0.00042   -0.00323   -1.85876
 55 Ti    0.00539    0.00023    2.31494
 56 Ti   -0.00400   -0.04480   -0.84551
 57 O    -0.79883    0.02268    0.02960
 58 O     0.79234    0.01982    0.01518
 59 O    -0.00868    0.04821   -1.02375
 60 O     0.00380    0.03686    0.66417
 61 Ti   -0.00921   -0.06951   -1.09023
 62 Ti   -0.00595    0.06342   -1.18980
 63 O    -0.00537   -0.02540    0.22464
 64 O     0.01178   -0.00890    0.21201
 65 O     0.00931   -0.03983    1.43240
 66 O     0.00200   -0.18714    1.31085
 67 Ti   -0.00602    0.69393   -1.36534
 68 Ti    0.02859    1.38236   -1.61288
 69 O    -0.92535   -1.57498    1.03281
 70 O     0.93079   -1.60409    1.06960
 71 O     0.00755   -0.44094    0.30972
 72 N    -0.06161   -0.08850    0.31208
 73 N    -0.07662    0.21517   -0.20830
 74 O     0.04935    0.06925   -0.43139

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.867377    3.726226   26.502335    ( 0.0000,  0.0000,  0.0000)
  73 N      3.270300    3.895168   25.454393    ( 0.0000,  0.0000,  0.0000)
  74 O      3.719966    4.070898   24.349080    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:15:12  -2.33   +inf  -615.526444    4      1      
iter:   2  14:18:06  -3.06  -3.11  -615.660748    3      1      
iter:   3  14:21:02  -3.59  -3.13  -615.591653    3      1      
iter:   4  14:24:00  -3.57  -3.44  -615.526828    3      1      
iter:   5  14:26:57  -3.91  -3.23  -615.586374    3      1      
iter:   6  14:29:52  -4.13  -3.59  -615.584041    3      1      
iter:   7  14:32:46  -4.31  -3.66  -615.592488    2      1      
iter:   8  14:35:41  -4.65  -3.58  -615.579429    2      1      
iter:   9  14:38:34  -4.87  -3.83  -615.567085    2      1      
iter:  10  14:41:28  -5.41  -4.23  -615.573800    2      1      
iter:  11  14:44:22  -5.57  -4.07  -615.568204    2      1      
iter:  12  14:47:17  -5.60  -4.46  -615.567367    2      1      
iter:  13  14:50:12  -6.11  -4.63  -615.567206    2      1      
iter:  14  14:52:54  -6.38  -4.67  -615.567190    2      1      
iter:  15  14:55:35  -6.50  -4.77  -615.567720    2      1      
iter:  16  14:58:16  -6.99  -4.88  -615.566991    2      1      
iter:  17  15:00:57  -7.29  -4.98  -615.567697    2      1      
iter:  18  15:03:37  -7.08  -4.99  -615.567270    2      1      
iter:  19  15:06:18  -7.58  -5.25  -615.567274    2      1      

Converged after 19 iterations.

Dipole moment: (-48.275407, -51.087687, 1.524120) |e|*Ang

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

Kinetic:       +653.018060
Potential:     -810.154433
External:        +0.000000
XC:            -489.942163
Entropy (-ST):   -0.280565
Local:          +31.651544
--------------------------
Free energy:   -615.707556
Extrapolated:  -615.567274

Fermi level: -5.30964

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.53643    0.20137
  0   295     -5.52141    0.19836
  0   296     -5.13538    0.03311
  0   297     -4.97334    0.00744

  1   294     -5.57923    0.41635
  1   295     -5.54407    0.40555
  1   296     -5.10962    0.05297
  1   297     -4.95971    0.01304


