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

User:   hao@node061.cluster
Date:   Sat Jun  5 07:16:10 2021
Arch:   x86_64
Pid:    38989
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: 92.86 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                
                                  
            O    N                
                  O               
          O         Ti            
           Ti   O Ti  O           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.272635    2.227887   26.038414    ( 0.0000,  0.0000,  0.0000)
  73 N      3.148510    3.132573   26.658507    ( 0.0000,  0.0000,  0.0000)
  74 O      3.254291    4.538458   23.627503    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:19:12  +0.73   +inf  -729.024526    5      1      
iter:   2  07:21:29  -0.14  -0.89  -691.018384    29     1      
iter:   3  07:23:47  +0.69  -0.94  -606.223226    33     1      
iter:   4  07:26:03  +0.23  -1.33  -612.238353    33     1      
iter:   5  07:28:20  -0.31  -1.37  -617.177391    34     1      
iter:   6  07:30:37  -0.66  -1.32  -616.195760    5      1      
iter:   7  07:32:54  -0.58  -1.37  -615.786972    35     1      
iter:   8  07:35:11  -0.49  -1.49  -617.055452    33     1      
iter:   9  07:37:28  -1.05  -1.78  -616.686223    33     1      
iter:  10  07:39:46  -1.38  -1.94  -616.885985    4      1      
iter:  11  07:42:03  -1.65  -2.05  -616.834603    3      1      
iter:  12  07:44:21  -1.74  -2.12  -616.879423    4      1      
iter:  13  07:46:36  -2.06  -2.19  -616.811060    4      1      
iter:  14  07:48:50  -2.21  -2.26  -616.789570    5      1      
iter:  15  07:51:02  -2.37  -2.26  -616.765399    4      1      
iter:  16  07:53:13  -2.53  -2.39  -616.732173    5      1      
iter:  17  07:55:25  -2.36  -2.55  -616.764839    5      1      
iter:  18  07:57:36  -2.93  -2.74  -616.762269    3      1      
iter:  19  07:59:46  -3.40  -2.73  -616.756627    3      1      
iter:  20  08:01:56  -3.47  -2.73  -616.738065    3      1      
iter:  21  08:04:05  -2.85  -2.85  -616.731130    3      1      
iter:  22  08:06:16  -3.15  -2.88  -616.731013    3      1      
iter:  23  08:08:33  -3.83  -2.89  -616.736172    2      1      
iter:  24  08:10:51  -3.98  -2.94  -616.733533    3      1      
iter:  25  08:13:08  -4.24  -3.21  -616.736316    3      1      
iter:  26  08:15:27  -4.20  -3.33  -616.734943    3      1      
iter:  27  08:17:44  -4.70  -3.42  -616.736320    3      1      
iter:  28  08:20:02  -4.98  -3.63  -616.736859    3      1      
iter:  29  08:22:20  -4.96  -3.74  -616.736437    3      1      
iter:  30  08:24:37  -4.82  -3.90  -616.735436    2      1      
iter:  31  08:26:55  -5.19  -4.03  -616.735949    2      1      
iter:  32  08:29:12  -5.28  -4.08  -616.735492    2      1      
iter:  33  08:31:29  -5.64  -4.12  -616.735472    2      1      
iter:  34  08:33:47  -5.96  -4.20  -616.735662    3      1      
iter:  35  08:36:04  -6.29  -4.51  -616.735682    2      1      
iter:  36  08:38:21  -6.19  -4.56  -616.735725    2      1      
iter:  37  08:40:38  -6.71  -4.62  -616.735550    2      1      
iter:  38  08:42:56  -6.66  -4.62  -616.735756    2      1      
iter:  39  08:45:12  -7.19  -4.79  -616.735735    2      1      
iter:  40  08:47:30  -7.33  -4.84  -616.735702    2      1      
iter:  41  08:49:48  -7.59  -4.88  -616.735678    2      1      

Converged after 41 iterations.

Dipole moment: (-48.249442, -51.092877, -0.917972) |e|*Ang

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

Kinetic:       +667.875317
Potential:     -827.472097
External:        +0.000000
XC:            -488.503078
Entropy (-ST):   -0.515749
Local:          +31.622054
--------------------------
Free energy:   -616.993552
Extrapolated:  -616.735678

Fermi level: -7.60280

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.77599    0.18881
  0   295     -7.64911    0.13639
  0   296     -7.47403    0.04805
  0   297     -6.45119    0.00000

  1   294     -7.75753    0.36645
  1   295     -7.73039    0.34744
  1   296     -7.53118    0.14587
  1   297     -6.22338    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98127
  1 Ti   -0.00009    0.00523   -3.01628
  2 Ti    0.00009   -0.00124    3.23812
  3 O    -2.33966   -0.00033   -1.01811
  4 O     2.33940   -0.00033   -1.01808
  5 O    -0.00017   -0.00499    0.67341
  6 O    -0.00034    0.00371   -1.94714
  7 Ti    0.00349    0.00259    2.35724
  8 Ti   -0.00209    0.08506   -0.26823
  9 O    -0.65927    0.00311   -0.08215
 10 O     0.65330    0.00998   -0.09348
 11 O    -0.01014    0.02180   -1.24330
 12 O     0.00021    0.00254    0.00466
 13 Ti   -0.00034   -0.00502   -0.01299
 14 Ti   -0.00141   -0.02550    0.02026
 15 O    -0.00221   -0.02191    0.00003
 16 O     0.00700   -0.00983   -0.01106
 17 O     0.01063    0.00411    0.01741
 18 O     0.01270   -0.01170   -0.01332
 19 Ti    0.00367   -0.01011    0.02637
 20 Ti   -0.00396    0.01482   -0.21797
 21 O    -0.04304    0.04141    0.05942
 22 O     0.04249    0.04265    0.04062
 23 O    -0.00865    0.00523   -0.00699
 24 O     0.00002    0.00206    1.98051
 25 Ti    0.00001   -0.00666   -3.00272
 26 Ti    0.00011   -0.00026    3.23648
 27 O    -2.33904    0.00081   -1.01759
 28 O     2.33876    0.00085   -1.01761
 29 O    -0.00083    0.00867    0.68296
 30 O    -0.00033    0.00418   -1.94589
 31 Ti    0.00235    0.01284    2.37889
 32 Ti   -0.00420   -0.02429   -0.25350
 33 O    -0.70140    0.02511   -0.05205
 34 O     0.69792    0.02189   -0.05886
 35 O    -0.01119    0.03594   -1.23837
 36 O     0.00077   -0.01676    0.00559
 37 Ti    0.00187    0.00761   -0.01604
 38 Ti    0.00031   -0.00022    0.00453
 39 O     0.00766   -0.00389    0.00283
 40 O     0.00318   -0.00133    0.00258
 41 O    -0.00265   -0.01826    0.01210
 42 O    -0.00151   -0.00722   -0.01365
 43 Ti    0.00103   -0.00429    0.02042
 44 Ti    0.00103   -0.02156   -0.04204
 45 O    -0.03242   -0.05843    0.03897
 46 O     0.03698   -0.05658    0.03315
 47 O    -0.00116    0.00702   -0.00636
 48 O     0.00006   -0.00051    1.98282
 49 Ti   -0.00014   -0.00081   -3.00921
 50 Ti    0.00012    0.00218    3.23764
 51 O    -2.33855   -0.00035   -1.01736
 52 O     2.33827   -0.00030   -1.01727
 53 O    -0.00136    0.01594    0.69795
 54 O    -0.00039   -0.00040   -1.94668
 55 Ti    0.00563   -0.00940    2.37851
 56 Ti   -0.00522   -0.05420   -0.29940
 57 O    -0.70940    0.02991   -0.04065
 58 O     0.70250    0.02716   -0.05532
 59 O    -0.00855    0.04717   -1.24761
 60 O     0.00583   -0.00937   -0.00154
 61 Ti   -0.00410   -0.00967   -0.01788
 62 Ti   -0.00506    0.00460    0.01821
 63 O    -0.00051   -0.01576    0.00629
 64 O     0.00409    0.00207   -0.00495
 65 O     0.01326   -0.00780    0.00983
 66 O     0.00088    0.00198   -0.03329
 67 Ti    0.00191    0.02525    0.03352
 68 Ti    0.01057   -0.03818    0.02300
 69 O    -0.01128    0.01261   -0.00996
 70 O     0.01445    0.01457   -0.00477
 71 O     0.00245   -0.03351   -0.02329
 72 N     0.02085   -0.09059   -0.05208
 73 N    -0.02661    0.13483    0.12370
 74 O    -0.02023    0.03618    0.03074

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.272924    2.227116   26.037870    ( 0.0000,  0.0000,  0.0000)
  73 N      3.148382    3.135093   26.660045    ( 0.0000,  0.0000,  0.0000)
  74 O      3.253981    4.539016   23.627937    ( 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  11:37:26  -3.83   +inf  -616.744724    5      1      
iter:   2  11:39:45  -3.91  -3.11  -616.780196    2      1      
iter:   3  11:42:02  -4.49  -2.99  -616.738099    4      1      
iter:   4  11:44:19  -4.86  -3.86  -616.735690    3      1      
iter:   5  11:46:37  -5.52  -3.97  -616.738003    3      1      
iter:   6  11:48:53  -4.91  -3.89  -616.734621    4      1      
iter:   7  11:51:11  -5.06  -4.19  -616.736485    3      1      
iter:   8  11:53:27  -5.23  -4.16  -616.735138    3      1      
iter:   9  11:55:44  -5.93  -4.46  -616.735283    2      1      
iter:  10  11:58:01  -6.26  -4.53  -616.735299    3      1      
iter:  11  12:00:15  -6.32  -4.60  -616.735383    3      1      
iter:  12  12:02:27  -6.40  -4.67  -616.735220    3      1      
iter:  13  12:04:35  -6.71  -4.79  -616.735189    3      1      
iter:  14  12:06:44  -6.77  -4.82  -616.735231    2      1      
iter:  15  12:08:58  -7.04  -5.13  -616.735266    3      1      
iter:  16  12:11:16  -7.24  -5.18  -616.735200    3      1      
iter:  17  12:13:33  -7.70  -5.22  -616.735213    2      1      

Converged after 17 iterations.

Dipole moment: (-48.249416, -51.093877, -0.915370) |e|*Ang

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

Kinetic:       +667.191969
Potential:     -826.916477
External:        +0.000000
XC:            -488.375774
Entropy (-ST):   -0.515826
Local:          +31.622981
--------------------------
Free energy:   -616.993126
Extrapolated:  -616.735213

Fermi level: -7.60062

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.77377    0.18880
  0   295     -7.64705    0.13645
  0   296     -7.47193    0.04808
  0   297     -6.44893    0.00000

  1   294     -7.75543    0.36651
  1   295     -7.72827    0.34749
  1   296     -7.52908    0.14597
  1   297     -6.22113    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98107
  1 Ti   -0.00009    0.00523   -3.01692
  2 Ti    0.00009   -0.00124    3.23847
  3 O    -2.33984   -0.00033   -1.01822
  4 O     2.33958   -0.00033   -1.01818
  5 O    -0.00017   -0.00498    0.67334
  6 O    -0.00034    0.00372   -1.94732
  7 Ti    0.00349    0.00260    2.35773
  8 Ti   -0.00209    0.08505   -0.26776
  9 O    -0.65935    0.00311   -0.08211
 10 O     0.65338    0.00998   -0.09344
 11 O    -0.01014    0.02178   -1.24329
 12 O     0.00021    0.00237    0.00478
 13 Ti   -0.00035   -0.00502   -0.01337
 14 Ti   -0.00140   -0.02559    0.02016
 15 O    -0.00220   -0.02194    0.00014
 16 O     0.00699   -0.00986   -0.01094
 17 O     0.01063    0.00412    0.01827
 18 O     0.01270   -0.01172   -0.01346
 19 Ti    0.00369   -0.01020    0.02631
 20 Ti   -0.00397    0.01349   -0.21949
 21 O    -0.04319    0.04135    0.05840
 22 O     0.04266    0.04260    0.03959
 23 O    -0.00865    0.00524   -0.00653
 24 O     0.00002    0.00206    1.98033
 25 Ti    0.00001   -0.00666   -3.00333
 26 Ti    0.00011   -0.00026    3.23684
 27 O    -2.33921    0.00081   -1.01768
 28 O     2.33894    0.00085   -1.01770
 29 O    -0.00083    0.00866    0.68293
 30 O    -0.00033    0.00417   -1.94604
 31 Ti    0.00235    0.01288    2.37933
 32 Ti   -0.00420   -0.02429   -0.25308
 33 O    -0.70144    0.02513   -0.05204
 34 O     0.69795    0.02191   -0.05885
 35 O    -0.01118    0.03595   -1.23832
 36 O     0.00077   -0.01674    0.00590
 37 Ti    0.00186    0.00787   -0.01642
 38 Ti    0.00031   -0.00022    0.00446
 39 O     0.00770   -0.00384    0.00287
 40 O     0.00314   -0.00128    0.00263
 41 O    -0.00266   -0.01830    0.01195
 42 O    -0.00151   -0.00727   -0.01382
 43 Ti    0.00108   -0.00425    0.02047
 44 Ti    0.00070   -0.02040   -0.03102
 45 O    -0.03318   -0.05755    0.03870
 46 O     0.03772   -0.05570    0.03260
 47 O    -0.00125    0.00699   -0.00588
 48 O     0.00006   -0.00051    1.98263
 49 Ti   -0.00014   -0.00081   -3.00982
 50 Ti    0.00012    0.00218    3.23800
 51 O    -2.33872   -0.00035   -1.01745
 52 O     2.33844   -0.00030   -1.01736
 53 O    -0.00136    0.01594    0.69788
 54 O    -0.00039   -0.00041   -1.94686
 55 Ti    0.00563   -0.00945    2.37896
 56 Ti   -0.00522   -0.05420   -0.29894
 57 O    -0.70944    0.02989   -0.04063
 58 O     0.70254    0.02714   -0.05530
 59 O    -0.00855    0.04720   -1.24759
 60 O     0.00583   -0.00926   -0.00138
 61 Ti   -0.00410   -0.00994   -0.01832
 62 Ti   -0.00505    0.00467    0.01808
 63 O    -0.00048   -0.01582    0.00632
 64 O     0.00406    0.00201   -0.00492
 65 O     0.01326   -0.00781    0.01066
 66 O     0.00089    0.00194   -0.03334
 67 Ti    0.00193    0.02531    0.03359
 68 Ti    0.01059   -0.03698    0.02151
 69 O    -0.01199    0.01165   -0.01070
 70 O     0.01512    0.01359   -0.00580
 71 O     0.00246   -0.03376   -0.02326
 72 N    -0.04196    0.35108    0.25246
 73 N     0.02406   -0.33519   -0.19035
 74 O    -0.01773    0.03062    0.01920

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.272763    2.228432   26.038851    ( 0.0000,  0.0000,  0.0000)
  73 N      3.148426    3.133671   26.659356    ( 0.0000,  0.0000,  0.0000)
  74 O      3.253903    4.539149   23.628030    ( 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  13:21:45  -4.06   +inf  -616.753100    4      1      
iter:   2  13:24:03  -3.99  -3.17  -616.743374    3      1      
iter:   3  13:26:19  -4.57  -2.97  -616.740317    3      1      
iter:   4  13:28:37  -5.39  -3.75  -616.736412    3      1      
iter:   5  13:30:54  -4.90  -3.96  -616.734028    3      1      
iter:   6  13:33:11  -5.17  -3.86  -616.736737    3      1      
iter:   7  13:35:29  -5.52  -4.26  -616.735911    3      1      
iter:   8  13:37:45  -5.71  -4.39  -616.735855    3      1      
iter:   9  13:40:03  -5.83  -4.52  -616.736176    3      1      
iter:  10  13:42:19  -6.39  -4.50  -616.735856    2      1      
iter:  11  13:44:37  -6.69  -4.69  -616.735881    2      1      
iter:  12  13:46:54  -6.67  -4.76  -616.735696    3      1      
iter:  13  13:49:11  -6.66  -4.77  -616.735809    3      1      
iter:  14  13:51:27  -6.87  -5.02  -616.735858    3      1      
iter:  15  13:53:40  -7.36  -5.09  -616.735832    3      1      
iter:  16  13:55:53  -7.46  -5.26  -616.735875    3      1      

Converged after 16 iterations.

Dipole moment: (-48.249363, -51.092655, -0.919106) |e|*Ang

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

Kinetic:       +667.676020
Potential:     -827.300489
External:        +0.000000
XC:            -488.479247
Entropy (-ST):   -0.515729
Local:          +31.625705
--------------------------
Free energy:   -616.993740
Extrapolated:  -616.735875

Fermi level: -7.60354

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.77686    0.18885
  0   295     -7.64994    0.13644
  0   296     -7.47481    0.04807
  0   297     -6.45194    0.00000

  1   294     -7.75836    0.36651
  1   295     -7.73113    0.34745
  1   296     -7.53196    0.14592
  1   297     -6.22415    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00066    1.98118
  1 Ti   -0.00009    0.00523   -3.01743
  2 Ti    0.00009   -0.00123    3.23838
  3 O    -2.33986   -0.00033   -1.01861
  4 O     2.33960   -0.00033   -1.01858
  5 O    -0.00017   -0.00498    0.67339
  6 O    -0.00034    0.00373   -1.94728
  7 Ti    0.00349    0.00258    2.35743
  8 Ti   -0.00209    0.08506   -0.26819
  9 O    -0.65940    0.00310   -0.08209
 10 O     0.65343    0.00998   -0.09342
 11 O    -0.01014    0.02178   -1.24347
 12 O     0.00021    0.00231    0.00472
 13 Ti   -0.00035   -0.00495   -0.01341
 14 Ti   -0.00140   -0.02560    0.02039
 15 O    -0.00225   -0.02194    0.00033
 16 O     0.00704   -0.00986   -0.01075
 17 O     0.01064    0.00416    0.01774
 18 O     0.01270   -0.01179   -0.01366
 19 Ti    0.00368   -0.00988    0.02716
 20 Ti   -0.00397    0.01353   -0.21893
 21 O    -0.04314    0.04138    0.05995
 22 O     0.04261    0.04264    0.04115
 23 O    -0.00865    0.00525   -0.00773
 24 O     0.00002    0.00206    1.98045
 25 Ti    0.00001   -0.00666   -3.00383
 26 Ti    0.00011   -0.00026    3.23677
 27 O    -2.33923    0.00081   -1.01807
 28 O     2.33896    0.00085   -1.01809
 29 O    -0.00083    0.00867    0.68301
 30 O    -0.00033    0.00418   -1.94601
 31 Ti    0.00235    0.01292    2.37903
 32 Ti   -0.00420   -0.02429   -0.25355
 33 O    -0.70149    0.02514   -0.05204
 34 O     0.69801    0.02192   -0.05884
 35 O    -0.01119    0.03595   -1.23849
 36 O     0.00077   -0.01673    0.00580
 37 Ti    0.00187    0.00781   -0.01638
 38 Ti    0.00031   -0.00028    0.00452
 39 O     0.00765   -0.00386    0.00312
 40 O     0.00320   -0.00130    0.00287
 41 O    -0.00266   -0.01827    0.01189
 42 O    -0.00151   -0.00718   -0.01413
 43 Ti    0.00106   -0.00478    0.02131
 44 Ti    0.00054   -0.02013   -0.02630
 45 O    -0.03326   -0.05749    0.04091
 46 O     0.03778   -0.05566    0.03476
 47 O    -0.00131    0.00695   -0.00605
 48 O     0.00006   -0.00052    1.98274
 49 Ti   -0.00014   -0.00081   -3.01032
 50 Ti    0.00012    0.00217    3.23791
 51 O    -2.33875   -0.00035   -1.01784
 52 O     2.33847   -0.00030   -1.01775
 53 O    -0.00136    0.01593    0.69793
 54 O    -0.00039   -0.00042   -1.94682
 55 Ti    0.00563   -0.00947    2.37866
 56 Ti   -0.00522   -0.05421   -0.29938
 57 O    -0.70949    0.02988   -0.04063
 58 O     0.70259    0.02713   -0.05529
 59 O    -0.00855    0.04718   -1.24776
 60 O     0.00584   -0.00918   -0.00145
 61 Ti   -0.00410   -0.00997   -0.01830
 62 Ti   -0.00506    0.00473    0.01817
 63 O    -0.00053   -0.01579    0.00658
 64 O     0.00411    0.00204   -0.00466
 65 O     0.01326   -0.00789    0.01023
 66 O     0.00089    0.00194   -0.03358
 67 Ti    0.00192    0.02554    0.03465
 68 Ti    0.01060   -0.03686    0.02253
 69 O    -0.01182    0.01166   -0.00888
 70 O     0.01494    0.01362   -0.00406
 71 O     0.00245   -0.03368   -0.02353
 72 N     0.01022   -0.00898    0.00054
 73 N    -0.02256    0.05715    0.06290
 74 O    -0.01683    0.03195    0.01047

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.272911    2.228599   26.038965    ( 0.0000,  0.0000,  0.0000)
  73 N      3.148251    3.134928   26.660161    ( 0.0000,  0.0000,  0.0000)
  74 O      3.253640    4.539648   23.628184    ( 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  14:56:07  -4.65   +inf  -616.734958    4      1      
iter:   2  14:58:24  -4.53  -3.45  -616.753047    3      1      
iter:   3  15:00:42  -5.08  -3.27  -616.736356    3      1      
iter:   4  15:03:00  -5.73  -4.35  -616.736131    3      1      
iter:   5  15:05:17  -5.80  -4.40  -616.736613    3      1      
iter:   6  15:07:34  -5.67  -4.39  -616.735608    3      1      
iter:   7  15:09:51  -6.27  -4.66  -616.735996    2      1      
iter:   8  15:12:09  -5.99  -4.81  -616.735851    3      1      
iter:   9  15:14:25  -6.39  -4.99  -616.735888    2      1      
iter:  10  15:16:43  -6.82  -4.96  -616.735873    2      1      
iter:  11  15:19:00  -7.26  -5.04  -616.735896    3      1      
iter:  12  15:21:17  -7.15  -5.11  -616.735868    3      1      
iter:  13  15:23:35  -7.51  -5.18  -616.735865    3      1      

Converged after 13 iterations.

Dipole moment: (-48.249367, -51.093985, -0.915414) |e|*Ang

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

Kinetic:       +667.465130
Potential:     -827.134237
External:        +0.000000
XC:            -488.432385
Entropy (-ST):   -0.515761
Local:          +31.623508
--------------------------
Free energy:   -616.993745
Extrapolated:  -616.735865

Fermi level: -7.60052

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.77379    0.18884
  0   295     -7.64702    0.13649
  0   296     -7.47183    0.04808
  0   297     -6.44881    0.00000

  1   294     -7.75540    0.36655
  1   295     -7.72813    0.34746
  1   296     -7.52897    0.14595
  1   297     -6.22101    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00066    1.98118
  1 Ti   -0.00009    0.00523   -3.01659
  2 Ti    0.00009   -0.00123    3.23867
  3 O    -2.33984   -0.00033   -1.01818
  4 O     2.33958   -0.00033   -1.01815
  5 O    -0.00017   -0.00498    0.67332
  6 O    -0.00034    0.00373   -1.94736
  7 Ti    0.00349    0.00258    2.35722
  8 Ti   -0.00209    0.08506   -0.26820
  9 O    -0.65944    0.00310   -0.08224
 10 O     0.65347    0.00998   -0.09357
 11 O    -0.01014    0.02178   -1.24348
 12 O     0.00021    0.00235    0.00480
 13 Ti   -0.00035   -0.00495   -0.01309
 14 Ti   -0.00140   -0.02563    0.02089
 15 O    -0.00216   -0.02199    0.00037
 16 O     0.00696   -0.00991   -0.01071
 17 O     0.01063    0.00421    0.01814
 18 O     0.01271   -0.01171   -0.01354
 19 Ti    0.00369   -0.01024    0.02604
 20 Ti   -0.00398    0.01381   -0.21970
 21 O    -0.04327    0.04135    0.05892
 22 O     0.04277    0.04261    0.04011
 23 O    -0.00865    0.00531   -0.00598
 24 O     0.00002    0.00206    1.98044
 25 Ti    0.00001   -0.00666   -3.00299
 26 Ti    0.00011   -0.00026    3.23705
 27 O    -2.33921    0.00081   -1.01764
 28 O     2.33894    0.00085   -1.01767
 29 O    -0.00083    0.00867    0.68294
 30 O    -0.00033    0.00418   -1.94608
 31 Ti    0.00235    0.01291    2.37880
 32 Ti   -0.00420   -0.02429   -0.25358
 33 O    -0.70153    0.02514   -0.05219
 34 O     0.69804    0.02192   -0.05899
 35 O    -0.01119    0.03596   -1.23850
 36 O     0.00077   -0.01672    0.00594
 37 Ti    0.00187    0.00777   -0.01590
 38 Ti    0.00031   -0.00027    0.00505
 39 O     0.00778   -0.00380    0.00322
 40 O     0.00307   -0.00125    0.00296
 41 O    -0.00267   -0.01821    0.01245
 42 O    -0.00150   -0.00717   -0.01385
 43 Ti    0.00110   -0.00466    0.01985
 44 Ti    0.00037   -0.01955   -0.02456
 45 O    -0.03413   -0.05655    0.04018
 46 O     0.03863   -0.05474    0.03378
 47 O    -0.00144    0.00693   -0.00570
 48 O     0.00006   -0.00051    1.98273
 49 Ti   -0.00014   -0.00081   -3.00948
 50 Ti    0.00012    0.00217    3.23820
 51 O    -2.33873   -0.00035   -1.01741
 52 O     2.33845   -0.00030   -1.01732
 53 O    -0.00136    0.01593    0.69787
 54 O    -0.00039   -0.00042   -1.94689
 55 Ti    0.00563   -0.00947    2.37843
 56 Ti   -0.00522   -0.05421   -0.29938
 57 O    -0.70953    0.02988   -0.04077
 58 O     0.70263    0.02713   -0.05544
 59 O    -0.00855    0.04718   -1.24775
 60 O     0.00583   -0.00924   -0.00134
 61 Ti   -0.00409   -0.00993   -0.01783
 62 Ti   -0.00505    0.00475    0.01860
 63 O    -0.00039   -0.01580    0.00670
 64 O     0.00397    0.00202   -0.00455
 65 O     0.01326   -0.00798    0.01064
 66 O     0.00090    0.00183   -0.03329
 67 Ti    0.00194    0.02574    0.03301
 68 Ti    0.01061   -0.03730    0.02150
 69 O    -0.01257    0.01068   -0.01031
 70 O     0.01565    0.01262   -0.00573
 71 O     0.00246   -0.03367   -0.02278
 72 N    -0.01072    0.13518    0.11326
 73 N    -0.00393   -0.11641   -0.04351
 74 O    -0.01510    0.02585    0.01256

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.272928    2.229493   26.039682    ( 0.0000,  0.0000,  0.0000)
  73 N      3.148156    3.134972   26.660326    ( 0.0000,  0.0000,  0.0000)
  74 O      3.253412    4.540064   23.628344    ( 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  16:12:24  -4.94   +inf  -616.736800    4      1      
iter:   2  16:14:44  -5.29  -3.86  -616.733699    3      1      
iter:   3  16:17:10  -5.82  -3.74  -616.736474    3      1      
iter:   4  16:19:39  -6.35  -4.37  -616.735728    2      1      
iter:   5  16:22:09  -5.81  -4.38  -616.735912    3      1      
iter:   6  16:24:39  -6.20  -4.82  -616.736135    3      1      
iter:   7  16:27:09  -6.28  -4.79  -616.735872    3      1      
iter:   8  16:29:39  -6.65  -4.89  -616.735926    3      1      
iter:   9  16:32:10  -6.82  -5.00  -616.735968    3      1      
iter:  10  16:34:40  -7.42  -5.14  -616.735957    2      1      

Converged after 10 iterations.

Dipole moment: (-48.249249, -51.091923, -0.921590) |e|*Ang

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

Kinetic:       +667.628085
Potential:     -827.266593
External:        +0.000000
XC:            -488.466539
Entropy (-ST):   -0.515866
Local:          +31.627022
--------------------------
Free energy:   -616.993890
Extrapolated:  -616.735957

Fermi level: -7.60590

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.77907    0.18881
  0   295     -7.65249    0.13653
  0   296     -7.47729    0.04811
  0   297     -6.45419    0.00000

  1   294     -7.76081    0.36657
  1   295     -7.73361    0.34754
  1   296     -7.53445    0.14604
  1   297     -6.22639    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98148
  1 Ti   -0.00009    0.00523   -3.01701
  2 Ti    0.00009   -0.00123    3.23903
  3 O    -2.33998   -0.00033   -1.01826
  4 O     2.33972   -0.00033   -1.01823
  5 O    -0.00017   -0.00498    0.67344
  6 O    -0.00034    0.00372   -1.94735
  7 Ti    0.00349    0.00258    2.35762
  8 Ti   -0.00209    0.08507   -0.26818
  9 O    -0.65935    0.00310   -0.08197
 10 O     0.65338    0.00998   -0.09330
 11 O    -0.01013    0.02179   -1.24334
 12 O     0.00021    0.00237    0.00479
 13 Ti   -0.00036   -0.00497   -0.01366
 14 Ti   -0.00139   -0.02557    0.01999
 15 O    -0.00220   -0.02199    0.00007
 16 O     0.00700   -0.00991   -0.01101
 17 O     0.01063    0.00424    0.01869
 18 O     0.01271   -0.01165   -0.01354
 19 Ti    0.00370   -0.00986    0.02581
 20 Ti   -0.00398    0.01308   -0.22119
 21 O    -0.04351    0.04129    0.05801
 22 O     0.04301    0.04256    0.03919
 23 O    -0.00867    0.00542   -0.01008
 24 O     0.00002    0.00206    1.98073
 25 Ti    0.00001   -0.00666   -3.00341
 26 Ti    0.00011   -0.00026    3.23741
 27 O    -2.33935    0.00081   -1.01772
 28 O     2.33908    0.00085   -1.01774
 29 O    -0.00083    0.00866    0.68304
 30 O    -0.00033    0.00417   -1.94607
 31 Ti    0.00235    0.01292    2.37923
 32 Ti   -0.00420   -0.02429   -0.25352
 33 O    -0.70144    0.02514   -0.05190
 34 O     0.69796    0.02192   -0.05870
 35 O    -0.01118    0.03596   -1.23833
 36 O     0.00077   -0.01671    0.00597
 37 Ti    0.00187    0.00781   -0.01674
 38 Ti    0.00031   -0.00024    0.00416
 39 O     0.00773   -0.00380    0.00283
 40 O     0.00311   -0.00124    0.00259
 41 O    -0.00267   -0.01822    0.01219
 42 O    -0.00152   -0.00720   -0.01385
 43 Ti    0.00110   -0.00496    0.01961
 44 Ti    0.00017   -0.01857   -0.02022
 45 O    -0.03456   -0.05608    0.04003
 46 O     0.03905   -0.05428    0.03338
 47 O    -0.00153    0.00722   -0.00842
 48 O     0.00006   -0.00051    1.98304
 49 Ti   -0.00014   -0.00080   -3.00991
 50 Ti    0.00012    0.00217    3.23856
 51 O    -2.33887   -0.00035   -1.01749
 52 O     2.33859   -0.00030   -1.01740
 53 O    -0.00136    0.01593    0.69798
 54 O    -0.00039   -0.00041   -1.94689
 55 Ti    0.00563   -0.00947    2.37887
 56 Ti   -0.00522   -0.05423   -0.29936
 57 O    -0.70945    0.02988   -0.04048
 58 O     0.70255    0.02713   -0.05515
 59 O    -0.00854    0.04717   -1.24761
 60 O     0.00583   -0.00926   -0.00135
 61 Ti   -0.00410   -0.00996   -0.01872
 62 Ti   -0.00505    0.00466    0.01767
 63 O    -0.00045   -0.01581    0.00629
 64 O     0.00403    0.00201   -0.00494
 65 O     0.01325   -0.00800    0.01107
 66 O     0.00090    0.00177   -0.03327
 67 Ti    0.00193    0.02571    0.03331
 68 Ti    0.01063   -0.03640    0.02064
 69 O    -0.01296    0.01027   -0.01035
 70 O     0.01601    0.01223   -0.00601
 71 O     0.00246   -0.03431   -0.02562
 72 N     0.00359    0.03514    0.03965
 73 N    -0.01796   -0.00469    0.02401
 74 O    -0.01334    0.02618    0.00080

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.273065    2.231115   26.041027    ( 0.0000,  0.0000,  0.0000)
  73 N      3.147865    3.135921   26.661080    ( 0.0000,  0.0000,  0.0000)
  74 O      3.252894    4.541058   23.628511    ( 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  17:15:46  -4.65   +inf  -616.739179    3      1      
iter:   2  17:18:19  -4.87  -3.70  -616.732625    2      1      
iter:   3  17:20:49  -5.32  -3.49  -616.736421    3      1      
iter:   4  17:23:20  -5.87  -4.48  -616.735919    2      1      
iter:   5  17:25:49  -6.10  -4.51  -616.735940    3      1      
iter:   6  17:28:19  -5.82  -4.67  -616.736317    3      1      
iter:   7  17:30:49  -5.60  -4.80  -616.736072    3      1      
iter:   8  17:33:19  -6.38  -4.91  -616.736086    2      1      
iter:   9  17:35:49  -6.67  -5.01  -616.736099    2      1      
iter:  10  17:38:19  -6.55  -5.00  -616.736122    2      1      
iter:  11  17:40:50  -7.44  -4.95  -616.736136    2      1      

Converged after 11 iterations.

Dipole moment: (-48.249170, -51.091841, -0.922572) |e|*Ang

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

Kinetic:       +667.747073
Potential:     -827.362753
External:        +0.000000
XC:            -488.490139
Entropy (-ST):   -0.515720
Local:          +31.627542
--------------------------
Free energy:   -616.993996
Extrapolated:  -616.736136

Fermi level: -7.60661

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.78004    0.18888
  0   295     -7.65320    0.13654
  0   296     -7.47795    0.04809
  0   297     -6.45506    0.00000

  1   294     -7.76158    0.36661
  1   295     -7.73422    0.34746
  1   296     -7.53509    0.14598
  1   297     -6.22726    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00066    1.98220
  1 Ti   -0.00009    0.00523   -3.01666
  2 Ti    0.00009   -0.00123    3.23924
  3 O    -2.34005   -0.00033   -1.01796
  4 O     2.33979   -0.00033   -1.01793
  5 O    -0.00017   -0.00497    0.67347
  6 O    -0.00034    0.00372   -1.94734
  7 Ti    0.00349    0.00258    2.35747
  8 Ti   -0.00209    0.08505   -0.26835
  9 O    -0.65941    0.00311   -0.08211
 10 O     0.65344    0.00998   -0.09344
 11 O    -0.01014    0.02178   -1.24359
 12 O     0.00021    0.00234    0.00474
 13 Ti   -0.00037   -0.00491   -0.01308
 14 Ti   -0.00140   -0.02561    0.02103
 15 O    -0.00209   -0.02202    0.00048
 16 O     0.00689   -0.00994   -0.01060
 17 O     0.01063    0.00427    0.01883
 18 O     0.01271   -0.01160   -0.01334
 19 Ti    0.00368   -0.00988    0.02509
 20 Ti   -0.00397    0.01310   -0.22180
 21 O    -0.04335    0.04132    0.05791
 22 O     0.04288    0.04259    0.03910
 23 O    -0.00867    0.00553   -0.00955
 24 O     0.00002    0.00206    1.98147
 25 Ti    0.00001   -0.00666   -3.00306
 26 Ti    0.00011   -0.00026    3.23763
 27 O    -2.33943    0.00081   -1.01742
 28 O     2.33915    0.00085   -1.01744
 29 O    -0.00083    0.00867    0.68308
 30 O    -0.00033    0.00417   -1.94605
 31 Ti    0.00235    0.01291    2.37906
 32 Ti   -0.00420   -0.02429   -0.25374
 33 O    -0.70150    0.02514   -0.05205
 34 O     0.69802    0.02192   -0.05885
 35 O    -0.01118    0.03596   -1.23862
 36 O     0.00077   -0.01671    0.00589
 37 Ti    0.00189    0.00772   -0.01596
 38 Ti    0.00029   -0.00031    0.00507
 39 O     0.00783   -0.00381    0.00330
 40 O     0.00301   -0.00124    0.00306
 41 O    -0.00266   -0.01820    0.01268
 42 O    -0.00154   -0.00716   -0.01356
 43 Ti    0.00108   -0.00509    0.01887
 44 Ti    0.00021   -0.01798   -0.01708
 45 O    -0.03505   -0.05536    0.04100
 46 O     0.03957   -0.05358    0.03387
 47 O    -0.00178    0.00707   -0.00822
 48 O     0.00006   -0.00052    1.98376
 49 Ti   -0.00014   -0.00080   -3.00956
 50 Ti    0.00012    0.00217    3.23877
 51 O    -2.33894   -0.00035   -1.01719
 52 O     2.33866   -0.00030   -1.01710
 53 O    -0.00136    0.01592    0.69800
 54 O    -0.00039   -0.00041   -1.94687
 55 Ti    0.00563   -0.00946    2.37869
 56 Ti   -0.00522   -0.05422   -0.29954
 57 O    -0.70951    0.02988   -0.04064
 58 O     0.70261    0.02713   -0.05531
 59 O    -0.00855    0.04718   -1.24788
 60 O     0.00583   -0.00922   -0.00141
 61 Ti   -0.00407   -0.00994   -0.01803
 62 Ti   -0.00505    0.00476    0.01849
 63 O    -0.00036   -0.01577    0.00678
 64 O     0.00393    0.00204   -0.00446
 65 O     0.01326   -0.00803    0.01128
 66 O     0.00091    0.00168   -0.03296
 67 Ti    0.00185    0.02584    0.03268
 68 Ti    0.01071   -0.03633    0.02034
 69 O    -0.01319    0.00944   -0.01066
 70 O     0.01625    0.01136   -0.00685
 71 O     0.00244   -0.03426   -0.02514
 72 N     0.01671   -0.07081   -0.02701
 73 N    -0.02843    0.07536    0.08152
 74 O    -0.01198    0.02390    0.00070

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.273707    2.233718   26.043482    ( 0.0000,  0.0000,  0.0000)
  73 N      3.147190    3.140780   26.664012    ( 0.0000,  0.0000,  0.0000)
  74 O      3.251512    4.543700   23.628965    ( 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  18:21:55  -3.72   +inf  -616.738798    4      1      
iter:   2  18:24:16  -3.86  -3.19  -616.775597    3      1      
iter:   3  18:26:46  -4.45  -3.03  -616.738500    4      1      
iter:   4  18:29:16  -4.87  -3.95  -616.736353    3      1      
iter:   5  18:31:46  -5.28  -4.18  -616.738704    3      1      
iter:   6  18:34:16  -5.49  -3.95  -616.738141    3      1      
iter:   7  18:36:47  -4.66  -4.04  -616.736455    4      1      
iter:   8  18:39:16  -5.21  -4.48  -616.736219    2      1      
iter:   9  18:41:47  -5.56  -4.57  -616.736252    2      1      
iter:  10  18:44:16  -5.74  -4.59  -616.736249    2      1      
iter:  11  18:46:46  -5.77  -4.57  -616.736219    3      1      
iter:  12  18:49:16  -6.18  -4.79  -616.736206    3      1      
iter:  13  18:51:46  -6.55  -4.80  -616.736103    3      1      
iter:  14  18:54:16  -6.97  -4.76  -616.736240    2      1      
iter:  15  18:56:46  -5.46  -4.82  -616.736256    3      1      
iter:  16  18:59:16  -6.37  -4.97  -616.736236    2      1      
iter:  17  19:01:46  -6.79  -5.14  -616.736219    3      1      
iter:  18  19:04:17  -6.87  -5.11  -616.736217    3      1      
iter:  19  19:06:47  -6.35  -5.12  -616.736193    3      1      
iter:  20  19:09:16  -6.13  -5.00  -616.736136    2      1      
iter:  21  19:11:46  -6.41  -5.02  -616.736239    2      1      
iter:  22  19:14:16  -6.45  -5.41  -616.736206    2      1      
iter:  23  19:16:47  -7.15  -5.44  -616.736236    2      1      
iter:  24  19:19:16  -7.64  -5.62  -616.736234    2      1      

Converged after 24 iterations.

Dipole moment: (-48.248885, -51.093654, -0.917830) |e|*Ang

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

Kinetic:       +667.334465
Potential:     -827.030492
External:        +0.000000
XC:            -488.405864
Entropy (-ST):   -0.515888
Local:          +31.623601
--------------------------
Free energy:   -616.994178
Extrapolated:  -616.736234

Fermi level: -7.60264

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.77588    0.18883
  0   295     -7.64939    0.13662
  0   296     -7.47411    0.04814
  0   297     -6.45098    0.00000

  1   294     -7.75770    0.36667
  1   295     -7.73037    0.34755
  1   296     -7.53126    0.14612
  1   297     -6.22318    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98153
  1 Ti   -0.00009    0.00524   -3.01680
  2 Ti    0.00009   -0.00123    3.23873
  3 O    -2.33992   -0.00033   -1.01819
  4 O     2.33966   -0.00033   -1.01816
  5 O    -0.00017   -0.00498    0.67343
  6 O    -0.00034    0.00373   -1.94733
  7 Ti    0.00349    0.00259    2.35754
  8 Ti   -0.00210    0.08505   -0.26809
  9 O    -0.65937    0.00311   -0.08215
 10 O     0.65340    0.00998   -0.09349
 11 O    -0.01014    0.02179   -1.24345
 12 O     0.00021    0.00235    0.00497
 13 Ti   -0.00039   -0.00481   -0.01358
 14 Ti   -0.00138   -0.02546    0.02065
 15 O    -0.00214   -0.02211    0.00026
 16 O     0.00694   -0.01004   -0.01080
 17 O     0.01063    0.00423    0.01885
 18 O     0.01272   -0.01168   -0.01337
 19 Ti    0.00374   -0.00953    0.02624
 20 Ti   -0.00403    0.01174   -0.22167
 21 O    -0.04364    0.04127    0.05816
 22 O     0.04323    0.04255    0.03934
 23 O    -0.00864    0.00544   -0.00827
 24 O     0.00002    0.00206    1.98078
 25 Ti    0.00001   -0.00666   -3.00320
 26 Ti    0.00011   -0.00026    3.23711
 27 O    -2.33930    0.00081   -1.01765
 28 O     2.33903    0.00085   -1.01768
 29 O    -0.00083    0.00866    0.68304
 30 O    -0.00033    0.00417   -1.94606
 31 Ti    0.00235    0.01290    2.37915
 32 Ti   -0.00420   -0.02429   -0.25348
 33 O    -0.70146    0.02514   -0.05209
 34 O     0.69797    0.02192   -0.05889
 35 O    -0.01118    0.03596   -1.23847
 36 O     0.00077   -0.01669    0.00622
 37 Ti    0.00189    0.00761   -0.01658
 38 Ti    0.00030   -0.00040    0.00459
 39 O     0.00782   -0.00377    0.00304
 40 O     0.00302   -0.00119    0.00280
 41 O    -0.00273   -0.01805    0.01297
 42 O    -0.00148   -0.00703   -0.01351
 43 Ti    0.00126   -0.00516    0.01988
 44 Ti   -0.00241   -0.01196   -0.00215
 45 O    -0.03626   -0.05404    0.04366
 46 O     0.04054   -0.05238    0.03532
 47 O    -0.00217    0.00713   -0.00687
 48 O     0.00006   -0.00051    1.98308
 49 Ti   -0.00014   -0.00081   -3.00970
 50 Ti    0.00012    0.00218    3.23826
 51 O    -2.33881   -0.00035   -1.01743
 52 O     2.33853   -0.00030   -1.01734
 53 O    -0.00136    0.01593    0.69797
 54 O    -0.00039   -0.00042   -1.94687
 55 Ti    0.00563   -0.00946    2.37878
 56 Ti   -0.00523   -0.05420   -0.29930
 57 O    -0.70947    0.02988   -0.04068
 58 O     0.70257    0.02713   -0.05535
 59 O    -0.00855    0.04718   -1.24774
 60 O     0.00583   -0.00924   -0.00115
 61 Ti   -0.00407   -0.01000   -0.01876
 62 Ti   -0.00504    0.00474    0.01766
 63 O    -0.00040   -0.01572    0.00654
 64 O     0.00396    0.00209   -0.00471
 65 O     0.01324   -0.00805    0.01143
 66 O     0.00094    0.00161   -0.03277
 67 Ti    0.00197    0.02556    0.03382
 68 Ti    0.01074   -0.03509    0.02113
 69 O    -0.01350    0.00842   -0.01107
 70 O     0.01624    0.01041   -0.00850
 71 O     0.00252   -0.03443   -0.02455
 72 N    -0.02786    0.17386    0.13904
 73 N    -0.00405   -0.14868   -0.06337
 74 O     0.00640   -0.00721   -0.01274

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.273893    2.237023   26.046446    ( 0.0000,  0.0000,  0.0000)
  73 N      3.146754    3.142789   26.665395    ( 0.0000,  0.0000,  0.0000)
  74 O      3.250638    4.545406   23.629190    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:40:44  -4.05   +inf  -616.742009    4      1      
iter:   2  19:43:15  -4.36  -3.46  -616.733578    3      1      
iter:   3  19:45:46  -4.88  -3.27  -616.737855    3      1      
iter:   4  19:48:16  -5.36  -4.10  -616.736340    2      1      
iter:   5  19:50:46  -5.44  -4.16  -616.736133    3      1      
iter:   6  19:53:16  -5.23  -4.34  -616.737176    3      1      
iter:   7  19:55:46  -5.15  -4.40  -616.736645    3      1      
iter:   8  19:58:16  -5.86  -4.50  -616.736516    2      1      
iter:   9  20:00:46  -6.02  -4.69  -616.736477    3      1      
iter:  10  20:03:16  -6.37  -4.86  -616.736409    3      1      
iter:  11  20:05:44  -6.74  -4.84  -616.736524    3      1      
iter:  12  20:08:11  -6.55  -4.97  -616.736426    3      1      
iter:  13  20:10:37  -6.89  -5.10  -616.736447    2      1      
iter:  14  20:13:03  -7.43  -5.16  -616.736449    2      1      

Converged after 14 iterations.

Dipole moment: (-48.248695, -51.093116, -0.919320) |e|*Ang

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

Kinetic:       +667.603143
Potential:     -827.243142
External:        +0.000000
XC:            -488.462994
Entropy (-ST):   -0.515978
Local:          +31.624533
--------------------------
Free energy:   -616.994438
Extrapolated:  -616.736449

Fermi level: -7.60389

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.77705    0.18880
  0   295     -7.65076    0.13668
  0   296     -7.47543    0.04817
  0   297     -6.45216    0.00000

  1   294     -7.75903    0.36671
  1   295     -7.73168    0.34760
  1   296     -7.53260    0.14620
  1   297     -6.22436    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98095
  1 Ti   -0.00009    0.00523   -3.01751
  2 Ti    0.00009   -0.00123    3.23846
  3 O    -2.33979   -0.00033   -1.01862
  4 O     2.33953   -0.00033   -1.01859
  5 O    -0.00017   -0.00497    0.67327
  6 O    -0.00034    0.00373   -1.94728
  7 Ti    0.00349    0.00258    2.35738
  8 Ti   -0.00210    0.08504   -0.26835
  9 O    -0.65938    0.00311   -0.08208
 10 O     0.65341    0.00998   -0.09341
 11 O    -0.01014    0.02178   -1.24347
 12 O     0.00021    0.00226    0.00486
 13 Ti   -0.00041   -0.00472   -0.01412
 14 Ti   -0.00137   -0.02551    0.02032
 15 O    -0.00218   -0.02217    0.00013
 16 O     0.00698   -0.01009   -0.01091
 17 O     0.01062    0.00417    0.01870
 18 O     0.01272   -0.01184   -0.01337
 19 Ti    0.00378   -0.00906    0.02735
 20 Ti   -0.00406    0.01108   -0.22117
 21 O    -0.04371    0.04131    0.05931
 22 O     0.04334    0.04260    0.04047
 23 O    -0.00863    0.00535   -0.00877
 24 O     0.00002    0.00206    1.98019
 25 Ti    0.00001   -0.00666   -3.00391
 26 Ti    0.00011   -0.00026    3.23684
 27 O    -2.33916    0.00081   -1.01808
 28 O     2.33889    0.00085   -1.01810
 29 O    -0.00083    0.00867    0.68289
 30 O    -0.00033    0.00417   -1.94601
 31 Ti    0.00235    0.01290    2.37898
 32 Ti   -0.00420   -0.02430   -0.25378
 33 O    -0.70146    0.02515   -0.05202
 34 O     0.69798    0.02193   -0.05882
 35 O    -0.01118    0.03596   -1.23851
 36 O     0.00077   -0.01667    0.00608
 37 Ti    0.00189    0.00744   -0.01718
 38 Ti    0.00030   -0.00046    0.00405
 39 O     0.00777   -0.00380    0.00287
 40 O     0.00306   -0.00121    0.00263
 41 O    -0.00274   -0.01797    0.01300
 42 O    -0.00149   -0.00690   -0.01354
 43 Ti    0.00130   -0.00550    0.02123
 44 Ti   -0.00319   -0.00961    0.00571
 45 O    -0.03700   -0.05366    0.04681
 46 O     0.04124   -0.05208    0.03763
 47 O    -0.00259    0.00699   -0.00625
 48 O     0.00006   -0.00051    1.98251
 49 Ti   -0.00014   -0.00081   -3.01041
 50 Ti    0.00012    0.00218    3.23799
 51 O    -2.33867   -0.00035   -1.01785
 52 O     2.33839   -0.00031   -1.01776
 53 O    -0.00136    0.01592    0.69782
 54 O    -0.00039   -0.00042   -1.94682
 55 Ti    0.00563   -0.00945    2.37860
 56 Ti   -0.00523   -0.05419   -0.29958
 57 O    -0.70947    0.02987   -0.04061
 58 O     0.70257    0.02712   -0.05528
 59 O    -0.00855    0.04718   -1.24776
 60 O     0.00584   -0.00918   -0.00125
 61 Ti   -0.00405   -0.00996   -0.01945
 62 Ti   -0.00503    0.00486    0.01702
 63 O    -0.00046   -0.01562    0.00640
 64 O     0.00402    0.00218   -0.00484
 65 O     0.01323   -0.00805    0.01144
 66 O     0.00095    0.00162   -0.03261
 67 Ti    0.00194    0.02547    0.03520
 68 Ti    0.01079   -0.03427    0.02215
 69 O    -0.01351    0.00813   -0.01036
 70 O     0.01614    0.01019   -0.00870
 71 O     0.00252   -0.03437   -0.02464
 72 N    -0.01204   -0.06160   -0.05250
 73 N    -0.03280    0.08714    0.08794
 74 O     0.01490   -0.01615   -0.02185

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.273492    2.237439   26.046442    ( 0.0000,  0.0000,  0.0000)
  73 N      3.146733    3.142563   26.665260    ( 0.0000,  0.0000,  0.0000)
  74 O      3.250998    4.544862   23.628850    ( 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  20:53:28  -5.08   +inf  -616.740530    3      1      
iter:   2  20:55:55  -4.86  -3.62  -616.732809    2      1      
iter:   3  20:58:22  -5.30  -3.40  -616.737119    3      1      
iter:   4  21:00:48  -6.13  -4.45  -616.736383    2      1      
iter:   5  21:03:15  -6.04  -4.68  -616.736216    3      1      
iter:   6  21:05:41  -6.28  -4.77  -616.736718    3      1      
iter:   7  21:08:08  -6.57  -4.82  -616.736462    2      1      
iter:   8  21:10:35  -7.02  -5.06  -616.736411    2      1      
iter:   9  21:13:01  -7.22  -5.21  -616.736456    3      1      
iter:  10  21:15:28  -7.75  -5.29  -616.736420    2      1      

Converged after 10 iterations.

Dipole moment: (-48.248761, -51.092844, -0.920208) |e|*Ang

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

Kinetic:       +667.756590
Potential:     -827.368587
External:        +0.000000
XC:            -488.491473
Entropy (-ST):   -0.515909
Local:          +31.625004
--------------------------
Free energy:   -616.994375
Extrapolated:  -616.736420

Fermi level: -7.60469

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.77789    0.18882
  0   295     -7.65144    0.13662
  0   296     -7.47616    0.04814
  0   297     -6.45304    0.00000

  1   294     -7.75975    0.36667
  1   295     -7.73242    0.34755
  1   296     -7.53333    0.14613
  1   297     -6.22524    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98115
  1 Ti   -0.00009    0.00524   -3.01736
  2 Ti    0.00009   -0.00123    3.23873
  3 O    -2.33994   -0.00033   -1.01839
  4 O     2.33968   -0.00033   -1.01836
  5 O    -0.00017   -0.00497    0.67335
  6 O    -0.00034    0.00373   -1.94729
  7 Ti    0.00349    0.00256    2.35771
  8 Ti   -0.00210    0.08505   -0.26821
  9 O    -0.65934    0.00310   -0.08201
 10 O     0.65337    0.00998   -0.09334
 11 O    -0.01014    0.02177   -1.24342
 12 O     0.00021    0.00231    0.00479
 13 Ti   -0.00040   -0.00477   -0.01381
 14 Ti   -0.00138   -0.02551    0.02039
 15 O    -0.00219   -0.02216    0.00022
 16 O     0.00699   -0.01009   -0.01083
 17 O     0.01063    0.00419    0.01895
 18 O     0.01271   -0.01173   -0.01332
 19 Ti    0.00376   -0.00914    0.02640
 20 Ti   -0.00404    0.01175   -0.22191
 21 O    -0.04349    0.04129    0.05852
 22 O     0.04312    0.04257    0.03969
 23 O    -0.00863    0.00536   -0.00900
 24 O     0.00002    0.00206    1.98040
 25 Ti    0.00001   -0.00666   -3.00377
 26 Ti    0.00011   -0.00026    3.23711
 27 O    -2.33932    0.00081   -1.01785
 28 O     2.33905    0.00085   -1.01787
 29 O    -0.00083    0.00867    0.68298
 30 O    -0.00033    0.00417   -1.94601
 31 Ti    0.00235    0.01292    2.37931
 32 Ti   -0.00420   -0.02428   -0.25360
 33 O    -0.70143    0.02514   -0.05194
 34 O     0.69795    0.02192   -0.05874
 35 O    -0.01118    0.03596   -1.23843
 36 O     0.00077   -0.01666    0.00601
 37 Ti    0.00190    0.00751   -0.01682
 38 Ti    0.00029   -0.00042    0.00407
 39 O     0.00775   -0.00377    0.00296
 40 O     0.00308   -0.00118    0.00271
 41 O    -0.00273   -0.01798    0.01273
 42 O    -0.00150   -0.00700   -0.01348
 43 Ti    0.00127   -0.00554    0.02009
 44 Ti   -0.00344   -0.00951   -0.00439
 45 O    -0.03631   -0.05439    0.04478
 46 O     0.04057   -0.05278    0.03594
 47 O    -0.00236    0.00717   -0.00725
 48 O     0.00006   -0.00051    1.98271
 49 Ti   -0.00014   -0.00080   -3.01026
 50 Ti    0.00012    0.00217    3.23826
 51 O    -2.33883   -0.00035   -1.01762
 52 O     2.33855   -0.00030   -1.01753
 53 O    -0.00136    0.01592    0.69790
 54 O    -0.00039   -0.00042   -1.94682
 55 Ti    0.00563   -0.00945    2.37895
 56 Ti   -0.00523   -0.05421   -0.29941
 57 O    -0.70944    0.02988   -0.04052
 58 O     0.70254    0.02713   -0.05519
 59 O    -0.00855    0.04718   -1.24770
 60 O     0.00583   -0.00923   -0.00132
 61 Ti   -0.00406   -0.00998   -0.01911
 62 Ti   -0.00503    0.00481    0.01712
 63 O    -0.00047   -0.01566    0.00645
 64 O     0.00402    0.00214   -0.00479
 65 O     0.01324   -0.00804    0.01152
 66 O     0.00093    0.00161   -0.03260
 67 Ti    0.00193    0.02557    0.03419
 68 Ti    0.01079   -0.03483    0.02129
 69 O    -0.01313    0.00886   -0.01140
 70 O     0.01581    0.01092   -0.00937
 71 O     0.00252   -0.03450   -0.02492
 72 N     0.00146   -0.13005   -0.08650
 73 N    -0.04577    0.15502    0.13587
 74 O     0.01289   -0.01547   -0.01211

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.272676    2.239557   26.047386    ( 0.0000,  0.0000,  0.0000)
  73 N      3.145970    3.147773   26.668180    ( 0.0000,  0.0000,  0.0000)
  74 O      3.251355    4.544720   23.627990    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:48:06  -3.74   +inf  -616.741450    4      1      
iter:   2  21:50:34  -4.01  -3.24  -616.765421    3      1      
iter:   3  21:53:01  -4.59  -3.11  -616.738251    3      1      
iter:   4  21:55:26  -5.03  -3.96  -616.738129    3      1      
iter:   5  21:57:53  -4.79  -3.95  -616.737953    3      1      
iter:   6  22:00:20  -4.69  -4.11  -616.735833    4      1      
iter:   7  22:02:46  -5.41  -4.19  -616.737090    3      1      
iter:   8  22:05:12  -5.18  -4.34  -616.736643    3      1      
iter:   9  22:07:37  -5.36  -4.54  -616.736679    3      1      
iter:  10  22:10:03  -6.10  -4.53  -616.736530    3      1      
iter:  11  22:12:28  -6.45  -4.68  -616.736608    3      1      
iter:  12  22:14:53  -6.02  -4.72  -616.736574    3      1      
iter:  13  22:17:19  -6.73  -4.80  -616.736550    3      1      
iter:  14  22:19:44  -6.69  -4.88  -616.736486    3      1      
iter:  15  22:22:13  -6.51  -5.05  -616.736522    3      1      
iter:  16  22:24:41  -7.00  -5.04  -616.736475    2      1      
iter:  17  22:27:10  -6.50  -5.15  -616.736492    2      1      
iter:  18  22:29:38  -7.42  -5.17  -616.736431    3      1      

Converged after 18 iterations.

Dipole moment: (-48.248842, -51.094027, -0.917004) |e|*Ang

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

Kinetic:       +667.228099
Potential:     -826.943751
External:        +0.000000
XC:            -488.383935
Entropy (-ST):   -0.515923
Local:          +31.621119
--------------------------
Free energy:   -616.994393
Extrapolated:  -616.736431

Fermi level: -7.60227

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.77529    0.18876
  0   295     -7.64882    0.13652
  0   296     -7.47364    0.04811
  0   297     -6.45047    0.00000

  1   294     -7.75718    0.36657
  1   295     -7.72996    0.34752
  1   296     -7.53081    0.14605
  1   297     -6.22267    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98066
  1 Ti   -0.00009    0.00523   -3.01708
  2 Ti    0.00009   -0.00123    3.23846
  3 O    -2.33979   -0.00033   -1.01825
  4 O     2.33953   -0.00033   -1.01822
  5 O    -0.00017   -0.00498    0.67325
  6 O    -0.00034    0.00373   -1.94740
  7 Ti    0.00349    0.00257    2.35753
  8 Ti   -0.00210    0.08505   -0.26805
  9 O    -0.65935    0.00310   -0.08210
 10 O     0.65338    0.00998   -0.09343
 11 O    -0.01014    0.02178   -1.24339
 12 O     0.00021    0.00233    0.00475
 13 Ti   -0.00040   -0.00476   -0.01376
 14 Ti   -0.00138   -0.02554    0.02029
 15 O    -0.00219   -0.02217   -0.00002
 16 O     0.00699   -0.01010   -0.01107
 17 O     0.01063    0.00409    0.01804
 18 O     0.01271   -0.01190   -0.01396
 19 Ti    0.00377   -0.00925    0.02689
 20 Ti   -0.00407    0.01330   -0.22023
 21 O    -0.04334    0.04126    0.05841
 22 O     0.04294    0.04253    0.03958
 23 O    -0.00863    0.00507   -0.00633
 24 O     0.00002    0.00206    1.97990
 25 Ti    0.00001   -0.00666   -3.00349
 26 Ti    0.00011   -0.00026    3.23685
 27 O    -2.33916    0.00081   -1.01771
 28 O     2.33889    0.00085   -1.01774
 29 O    -0.00083    0.00867    0.68285
 30 O    -0.00033    0.00417   -1.94613
 31 Ti    0.00235    0.01290    2.37912
 32 Ti   -0.00420   -0.02429   -0.25342
 33 O    -0.70143    0.02514   -0.05205
 34 O     0.69795    0.02192   -0.05885
 35 O    -0.01118    0.03596   -1.23839
 36 O     0.00077   -0.01666    0.00592
 37 Ti    0.00189    0.00761   -0.01668
 38 Ti    0.00030   -0.00043    0.00395
 39 O     0.00776   -0.00372    0.00272
 40 O     0.00307   -0.00114    0.00248
 41 O    -0.00272   -0.01799    0.01187
 42 O    -0.00151   -0.00696   -0.01411
 43 Ti    0.00127   -0.00477    0.02104
 44 Ti   -0.00255   -0.01099   -0.02811
 45 O    -0.03472   -0.05689    0.04343
 46 O     0.03905   -0.05526    0.03491
 47 O    -0.00226    0.00702   -0.00534
 48 O     0.00006   -0.00050    1.98222
 49 Ti   -0.00014   -0.00081   -3.00998
 50 Ti    0.00012    0.00218    3.23800
 51 O    -2.33867   -0.00035   -1.01749
 52 O     2.33839   -0.00030   -1.01740
 53 O    -0.00136    0.01593    0.69780
 54 O    -0.00039   -0.00042   -1.94694
 55 Ti    0.00563   -0.00945    2.37875
 56 Ti   -0.00523   -0.05420   -0.29926
 57 O    -0.70945    0.02988   -0.04064
 58 O     0.70255    0.02713   -0.05531
 59 O    -0.00855    0.04718   -1.24766
 60 O     0.00583   -0.00926   -0.00135
 61 Ti   -0.00406   -0.01008   -0.01895
 62 Ti   -0.00503    0.00486    0.01708
 63 O    -0.00046   -0.01571    0.00622
 64 O     0.00401    0.00209   -0.00502
 65 O     0.01324   -0.00792    0.01074
 66 O     0.00093    0.00174   -0.03330
 67 Ti    0.00193    0.02485    0.03462
 68 Ti    0.01073   -0.03647    0.02242
 69 O    -0.01141    0.01134   -0.01285
 70 O     0.01417    0.01342   -0.01050
 71 O     0.00252   -0.03409   -0.02311
 72 N    -0.05687    0.27771    0.20803
 73 N     0.02067   -0.26062   -0.14810
 74 O     0.00850   -0.01524    0.01923

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.271832    2.244515   26.050981    ( 0.0000,  0.0000,  0.0000)
  73 N      3.145383    3.150113   26.669713    ( 0.0000,  0.0000,  0.0000)
  74 O      3.251134    4.545499   23.627828    ( 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  22:59:35  -3.71   +inf  -616.763048    4      1      
iter:   2  23:01:51  -3.76  -3.07  -616.755353    3      1      
iter:   3  23:04:09  -4.25  -2.87  -616.743167    3      1      
iter:   4  23:06:28  -4.92  -3.64  -616.738089    3      1      
iter:   5  23:08:56  -4.82  -3.91  -616.735564    3      1      
iter:   6  23:11:24  -4.86  -3.92  -616.738199    4      1      
iter:   7  23:13:52  -5.03  -4.16  -616.737502    3      1      
iter:   8  23:16:20  -5.29  -4.30  -616.737156    3      1      
iter:   9  23:18:48  -5.56  -4.46  -616.737268    3      1      
iter:  10  23:21:15  -6.15  -4.53  -616.737075    2      1      
iter:  11  23:23:44  -6.48  -4.67  -616.737047    2      1      
iter:  12  23:26:11  -6.49  -4.74  -616.736929    3      1      
iter:  13  23:28:40  -6.44  -4.79  -616.737136    3      1      
iter:  14  23:31:08  -6.41  -4.91  -616.737017    3      1      
iter:  15  23:33:35  -7.15  -5.04  -616.737020    3      1      
iter:  16  23:36:04  -7.22  -5.12  -616.737046    2      1      
iter:  17  23:38:31  -7.19  -5.21  -616.737072    2      1      
iter:  18  23:41:00  -7.34  -5.22  -616.737034    2      1      
iter:  19  23:43:27  -7.56  -5.51  -616.737047    2      1      

Converged after 19 iterations.

Dipole moment: (-48.248771, -51.093441, -0.919082) |e|*Ang

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

Kinetic:       +667.759791
Potential:     -827.366055
External:        +0.000000
XC:            -488.495541
Entropy (-ST):   -0.515745
Local:          +31.622630
--------------------------
Free energy:   -616.994919
Extrapolated:  -616.737047

Fermi level: -7.60372

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.77698    0.18883
  0   295     -7.65015    0.13646
  0   296     -7.47500    0.04808
  0   297     -6.45208    0.00000

  1   294     -7.75861    0.36656
  1   295     -7.73128    0.34742
  1   296     -7.53215    0.14593
  1   297     -6.22428    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98084
  1 Ti   -0.00009    0.00524   -3.01738
  2 Ti    0.00009   -0.00123    3.23825
  3 O    -2.33983   -0.00033   -1.01856
  4 O     2.33957   -0.00033   -1.01852
  5 O    -0.00017   -0.00498    0.67332
  6 O    -0.00034    0.00373   -1.94727
  7 Ti    0.00349    0.00257    2.35745
  8 Ti   -0.00210    0.08505   -0.26822
  9 O    -0.65939    0.00311   -0.08211
 10 O     0.65342    0.00998   -0.09344
 11 O    -0.01014    0.02178   -1.24351
 12 O     0.00021    0.00232    0.00467
 13 Ti   -0.00040   -0.00473   -0.01335
 14 Ti   -0.00138   -0.02552    0.02099
 15 O    -0.00224   -0.02218    0.00028
 16 O     0.00704   -0.01010   -0.01078
 17 O     0.01063    0.00410    0.01778
 18 O     0.01272   -0.01191   -0.01399
 19 Ti    0.00378   -0.00916    0.02710
 20 Ti   -0.00407    0.01374   -0.21996
 21 O    -0.04314    0.04134    0.05994
 22 O     0.04275    0.04261    0.04111
 23 O    -0.00863    0.00496   -0.00648
 24 O     0.00002    0.00206    1.98009
 25 Ti    0.00001   -0.00666   -3.00378
 26 Ti    0.00011   -0.00026    3.23663
 27 O    -2.33920    0.00081   -1.01802
 28 O     2.33893    0.00085   -1.01804
 29 O    -0.00083    0.00867    0.68294
 30 O    -0.00033    0.00417   -1.94599
 31 Ti    0.00235    0.01290    2.37904
 32 Ti   -0.00420   -0.02429   -0.25359
 33 O    -0.70148    0.02514   -0.05205
 34 O     0.69800    0.02192   -0.05886
 35 O    -0.01118    0.03596   -1.23853
 36 O     0.00077   -0.01666    0.00580
 37 Ti    0.00189    0.00765   -0.01614
 38 Ti    0.00030   -0.00045    0.00461
 39 O     0.00769   -0.00373    0.00305
 40 O     0.00314   -0.00115    0.00280
 41 O    -0.00273   -0.01794    0.01180
 42 O    -0.00149   -0.00689   -0.01410
 43 Ti    0.00127   -0.00540    0.02082
 44 Ti   -0.00271   -0.00983   -0.02996
 45 O    -0.03443   -0.05744    0.04556
 46 O     0.03873   -0.05583    0.03686
 47 O    -0.00237    0.00697   -0.00533
 48 O     0.00006   -0.00051    1.98239
 49 Ti   -0.00014   -0.00081   -3.01028
 50 Ti    0.00012    0.00218    3.23778
 51 O    -2.33871   -0.00035   -1.01779
 52 O     2.33844   -0.00030   -1.01770
 53 O    -0.00136    0.01593    0.69787
 54 O    -0.00039   -0.00042   -1.94681
 55 Ti    0.00563   -0.00945    2.37867
 56 Ti   -0.00523   -0.05421   -0.29943
 57 O    -0.70949    0.02988   -0.04064
 58 O     0.70260    0.02713   -0.05531
 59 O    -0.00855    0.04718   -1.24779
 60 O     0.00584   -0.00924   -0.00144
 61 Ti   -0.00405   -0.01017   -0.01843
 62 Ti   -0.00503    0.00482    0.01763
 63 O    -0.00054   -0.01567    0.00656
 64 O     0.00410    0.00213   -0.00469
 65 O     0.01324   -0.00800    0.01048
 66 O     0.00094    0.00174   -0.03319
 67 Ti    0.00192    0.02533    0.03465
 68 Ti    0.01075   -0.03680    0.02325
 69 O    -0.01072    0.01193   -0.01193
 70 O     0.01342    0.01403   -0.00982
 71 O     0.00252   -0.03386   -0.02260
 72 N     0.00532   -0.10207   -0.04914
 73 N    -0.03026    0.12293    0.09655
 74 O     0.01114   -0.01777    0.02308

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.268575    2.262531   26.063855    ( 0.0000,  0.0000,  0.0000)
  73 N      3.142993    3.163760   26.677598    ( 0.0000,  0.0000,  0.0000)
  74 O      3.250522    4.548266   23.627339    ( 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  00:14:38  -2.69   +inf  -616.799017    5      1      
iter:   2  00:17:05  -3.07  -2.82  -616.806394    4      1      
iter:   3  00:19:34  -3.50  -2.67  -616.752714    3      1      
iter:   4  00:22:01  -3.99  -3.25  -616.738605    3      1      
iter:   5  00:24:30  -4.30  -3.51  -616.735663    3      1      
iter:   6  00:26:57  -3.71  -3.60  -616.750461    4      1      
iter:   7  00:29:25  -3.72  -3.22  -616.742821    2      1      
iter:   8  00:31:53  -3.73  -3.41  -616.732883    3      1      
iter:   9  00:34:17  -4.10  -4.10  -616.733596    3      1      
iter:  10  00:36:39  -5.07  -4.07  -616.733226    2      1      
iter:  11  00:39:02  -4.74  -4.21  -616.732374    3      1      
iter:  12  00:41:24  -4.51  -4.28  -616.732148    4      1      
iter:  13  00:43:47  -5.37  -4.17  -616.732450    3      1      
iter:  14  00:46:09  -5.51  -4.40  -616.732717    3      1      
iter:  15  00:48:32  -6.34  -4.47  -616.732391    2      1      
iter:  16  00:50:54  -5.76  -4.46  -616.732817    3      1      
iter:  17  00:53:17  -5.91  -4.59  -616.732745    2      1      
iter:  18  00:55:39  -6.01  -4.80  -616.732632    3      1      
iter:  19  00:58:02  -6.62  -5.00  -616.732662    3      1      
iter:  20  01:00:24  -6.91  -5.07  -616.732684    2      1      
iter:  21  01:02:44  -7.49  -5.10  -616.732646    2      1      

Converged after 21 iterations.

Dipole moment: (-48.248633, -51.093895, -0.918806) |e|*Ang

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

Kinetic:       +668.855758
Potential:     -828.238462
External:        +0.000000
XC:            -488.716634
Entropy (-ST):   -0.515699
Local:          +31.624541
--------------------------
Free energy:   -616.990496
Extrapolated:  -616.732646

Fermi level: -7.60350

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.77673    0.18882
  0   295     -7.64980    0.13639
  0   296     -7.47471    0.04805
  0   297     -6.45184    0.00000

  1   294     -7.75833    0.36652
  1   295     -7.73098    0.34737
  1   296     -7.53186    0.14586
  1   297     -6.22405    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98037
  1 Ti   -0.00009    0.00524   -3.01737
  2 Ti    0.00009   -0.00124    3.23736
  3 O    -2.33978   -0.00033   -1.01917
  4 O     2.33952   -0.00033   -1.01913
  5 O    -0.00017   -0.00498    0.67360
  6 O    -0.00034    0.00372   -1.94707
  7 Ti    0.00349    0.00257    2.35796
  8 Ti   -0.00210    0.08505   -0.26779
  9 O    -0.65935    0.00311   -0.08208
 10 O     0.65338    0.00998   -0.09341
 11 O    -0.01014    0.02177   -1.24338
 12 O     0.00021    0.00236    0.00481
 13 Ti   -0.00041   -0.00463   -0.01342
 14 Ti   -0.00137   -0.02538    0.02081
 15 O    -0.00228   -0.02229    0.00013
 16 O     0.00708   -0.01021   -0.01092
 17 O     0.01063    0.00402    0.01693
 18 O     0.01272   -0.01198   -0.01482
 19 Ti    0.00383   -0.00865    0.02828
 20 Ti   -0.00412    0.01386   -0.21849
 21 O    -0.04332    0.04136    0.06193
 22 O     0.04295    0.04263    0.04310
 23 O    -0.00862    0.00476   -0.00542
 24 O     0.00002    0.00206    1.97962
 25 Ti    0.00001   -0.00666   -3.00377
 26 Ti    0.00011   -0.00026    3.23574
 27 O    -2.33915    0.00081   -1.01863
 28 O     2.33888    0.00085   -1.01865
 29 O    -0.00083    0.00867    0.68321
 30 O    -0.00033    0.00417   -1.94578
 31 Ti    0.00235    0.01287    2.37956
 32 Ti   -0.00420   -0.02429   -0.25311
 33 O    -0.70144    0.02513   -0.05202
 34 O     0.69796    0.02191   -0.05882
 35 O    -0.01118    0.03596   -1.23842
 36 O     0.00077   -0.01664    0.00586
 37 Ti    0.00190    0.00760   -0.01621
 38 Ti    0.00030   -0.00052    0.00425
 39 O     0.00757   -0.00373    0.00290
 40 O     0.00326   -0.00114    0.00265
 41 O    -0.00274   -0.01777    0.01101
 42 O    -0.00149   -0.00667   -0.01473
 43 Ti    0.00134   -0.00581    0.02205
 44 Ti   -0.00338   -0.00572   -0.04050
 45 O    -0.03431   -0.05883    0.04927
 46 O     0.03858   -0.05726    0.04003
 47 O    -0.00259    0.00685   -0.00343
 48 O     0.00006   -0.00051    1.98193
 49 Ti   -0.00014   -0.00081   -3.01027
 50 Ti    0.00012    0.00218    3.23689
 51 O    -2.33866   -0.00035   -1.01840
 52 O     2.33838   -0.00030   -1.01831
 53 O    -0.00136    0.01593    0.69815
 54 O    -0.00039   -0.00041   -1.94661
 55 Ti    0.00563   -0.00942    2.37920
 56 Ti   -0.00523   -0.05420   -0.29901
 57 O    -0.70946    0.02989   -0.04061
 58 O     0.70256    0.02714   -0.05528
 59 O    -0.00855    0.04719   -1.24766
 60 O     0.00583   -0.00927   -0.00126
 61 Ti   -0.00404   -0.01028   -0.01862
 62 Ti   -0.00502    0.00475    0.01697
 63 O    -0.00068   -0.01556    0.00647
 64 O     0.00423    0.00223   -0.00477
 65 O     0.01323   -0.00806    0.00988
 66 O     0.00095    0.00161   -0.03362
 67 Ti    0.00191    0.02523    0.03591
 68 Ti    0.01079   -0.03668    0.02543
 69 O    -0.00945    0.01347   -0.01203
 70 O     0.01204    0.01563   -0.01053
 71 O     0.00254   -0.03383   -0.02135
 72 N     0.13314   -0.91142   -0.55074
 73 N    -0.15886    0.86986    0.62046
 74 O     0.01881   -0.02912    0.03811

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.266593    2.271725   26.070754    ( 0.0000,  0.0000,  0.0000)
  73 N      3.141775    3.174378   26.683034    ( 0.0000,  0.0000,  0.0000)
  74 O      3.250493    4.549293   23.627456    ( 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  01:50:36  -3.18   +inf  -616.732721    3      1      
iter:   2  01:53:03  -3.83  -4.20  -616.734039    3      1      
iter:   3  01:55:28  -4.17  -4.12  -616.733182    2      1      
iter:   4  01:57:52  -4.31  -4.34  -616.733059    2      1      
iter:   5  02:00:17  -4.29  -4.20  -616.733312    3      1      
iter:   6  02:02:41  -3.86  -4.40  -616.733049    3      1      
iter:   7  02:05:06  -4.32  -4.57  -616.733102    2      1      
iter:   8  02:07:30  -4.04  -4.53  -616.733245    3      1      
iter:   9  02:09:55  -5.34  -4.31  -616.732988    3      1      
iter:  10  02:12:19  -5.77  -4.62  -616.732899    2      1      
iter:  11  02:14:44  -5.89  -4.63  -616.733066    2      1      
iter:  12  02:17:08  -5.11  -4.65  -616.732855    3      1      
iter:  13  02:19:32  -4.79  -4.95  -616.732920    2      1      
iter:  14  02:21:57  -5.19  -5.12  -616.732905    2      1      
iter:  15  02:24:21  -6.23  -5.12  -616.732887    2      1      
iter:  16  02:26:46  -6.34  -5.23  -616.732931    2      1      
iter:  17  02:29:10  -6.60  -5.46  -616.732902    2      1      
iter:  18  02:31:34  -6.20  -5.49  -616.732961    2      1      
iter:  19  02:33:59  -7.02  -5.40  -616.732941    2      1      
iter:  20  02:36:23  -6.59  -5.47  -616.732943    2      1      
iter:  21  02:38:48  -6.82  -5.42  -616.732911    2      1      
iter:  22  02:41:12  -7.25  -5.59  -616.732906    2      1      
iter:  23  02:43:37  -7.72  -5.54  -616.732961    2      1      

Converged after 23 iterations.

Dipole moment: (-48.248611, -51.093991, -0.919256) |e|*Ang

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

Kinetic:       +668.832954
Potential:     -828.225471
External:        +0.000000
XC:            -488.707573
Entropy (-ST):   -0.515661
Local:          +31.624959
--------------------------
Free energy:   -616.990791
Extrapolated:  -616.732961

Fermi level: -7.60384

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.77719    0.18886
  0   295     -7.65017    0.13640
  0   296     -7.47507    0.04806
  0   297     -6.45228    0.00000

  1   294     -7.75872    0.36655
  1   295     -7.73132    0.34736
  1   296     -7.53221    0.14588
  1   297     -6.22448    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00066    1.98157
  1 Ti   -0.00009    0.00524   -3.01700
  2 Ti    0.00009   -0.00124    3.23856
  3 O    -2.33991   -0.00033   -1.01823
  4 O     2.33965   -0.00033   -1.01819
  5 O    -0.00017   -0.00498    0.67345
  6 O    -0.00034    0.00373   -1.94730
  7 Ti    0.00349    0.00256    2.35758
  8 Ti   -0.00210    0.08505   -0.26796
  9 O    -0.65939    0.00311   -0.08211
 10 O     0.65342    0.00998   -0.09344
 11 O    -0.01014    0.02177   -1.24346
 12 O     0.00021    0.00231    0.00469
 13 Ti   -0.00041   -0.00460   -0.01321
 14 Ti   -0.00137   -0.02542    0.02136
 15 O    -0.00218   -0.02232    0.00031
 16 O     0.00698   -0.01025   -0.01073
 17 O     0.01063    0.00401    0.01766
 18 O     0.01272   -0.01204   -0.01407
 19 Ti    0.00384   -0.00859    0.02671
 20 Ti   -0.00416    0.01447   -0.22065
 21 O    -0.04297    0.04128    0.05953
 22 O     0.04262    0.04254    0.04065
 23 O    -0.00866    0.00469   -0.00740
 24 O     0.00002    0.00206    1.98083
 25 Ti    0.00001   -0.00666   -3.00339
 26 Ti    0.00011   -0.00026    3.23694
 27 O    -2.33929    0.00081   -1.01768
 28 O     2.33901    0.00085   -1.01771
 29 O    -0.00083    0.00867    0.68306
 30 O    -0.00033    0.00417   -1.94603
 31 Ti    0.00235    0.01290    2.37917
 32 Ti   -0.00420   -0.02429   -0.25333
 33 O    -0.70147    0.02513   -0.05205
 34 O     0.69799    0.02191   -0.05886
 35 O    -0.01118    0.03596   -1.23848
 36 O     0.00077   -0.01663    0.00584
 37 Ti    0.00190    0.00757   -0.01586
 38 Ti    0.00030   -0.00057    0.00464
 39 O     0.00772   -0.00365    0.00305
 40 O     0.00311   -0.00106    0.00280
 41 O    -0.00274   -0.01775    0.01168
 42 O    -0.00149   -0.00668   -0.01391
 43 Ti    0.00135   -0.00535    0.02045
 44 Ti   -0.00346   -0.00385   -0.03857
 45 O    -0.03443   -0.05818    0.04711
 46 O     0.03872   -0.05660    0.03782
 47 O    -0.00261    0.00711   -0.00610
 48 O     0.00006   -0.00052    1.98312
 49 Ti   -0.00014   -0.00081   -3.00989
 50 Ti    0.00012    0.00218    3.23809
 51 O    -2.33880   -0.00035   -1.01746
 52 O     2.33852   -0.00030   -1.01737
 53 O    -0.00136    0.01593    0.69799
 54 O    -0.00039   -0.00042   -1.94684
 55 Ti    0.00563   -0.00943    2.37880
 56 Ti   -0.00523   -0.05421   -0.29919
 57 O    -0.70949    0.02989   -0.04064
 58 O     0.70259    0.02714   -0.05531
 59 O    -0.00855    0.04718   -1.24773
 60 O     0.00584   -0.00925   -0.00137
 61 Ti   -0.00404   -0.01030   -0.01837
 62 Ti   -0.00503    0.00486    0.01733
 63 O    -0.00054   -0.01561    0.00661
 64 O     0.00409    0.00219   -0.00463
 65 O     0.01323   -0.00801    0.01055
 66 O     0.00096    0.00164   -0.03291
 67 Ti    0.00190    0.02463    0.03458
 68 Ti    0.01078   -0.03734    0.02362
 69 O    -0.00931    0.01294   -0.01475
 70 O     0.01190    0.01511   -0.01331
 71 O     0.00252   -0.03402   -0.02335
 72 N     0.08361   -0.87698   -0.49014
 73 N    -0.16114    0.78222    0.60227
 74 O     0.01934   -0.02985    0.03725

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.262796    2.289255   26.084141    ( 0.0000,  0.0000,  0.0000)
  73 N      3.139515    3.196536   26.694044    ( 0.0000,  0.0000,  0.0000)
  74 O      3.250498    4.551175   23.628104    ( 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  03:34:43  -2.58   +inf  -616.733067    4      1      
iter:   2  03:37:11  -3.19  -3.33  -616.755834    3      1      
iter:   3  03:39:40  -3.55  -3.17  -616.735091    3      1      
iter:   4  03:42:07  -3.81  -3.98  -616.735382    2      1      
iter:   5  03:44:36  -3.96  -3.97  -616.735322    3      1      
iter:   6  03:47:04  -3.38  -3.93  -616.739264    2      1      
iter:   7  03:49:31  -2.49  -3.73  -616.746635    4      1      
iter:   8  03:52:00  -2.80  -3.47  -616.753108    3      1      
iter:   9  03:54:27  -2.75  -3.42  -616.731649    3      1      
iter:  10  03:56:56  -2.51  -3.67  -616.730657    3      1      
iter:  11  03:59:23  -3.21  -3.79  -616.733419    3      1      
iter:  12  04:01:51  -3.60  -3.89  -616.736009    2      1      
iter:  13  04:04:18  -3.29  -3.79  -616.732755    3      1      
iter:  14  04:06:46  -2.65  -4.21  -616.734451    3      1      
iter:  15  04:09:14  -3.89  -4.15  -616.733885    3      1      
iter:  16  04:11:42  -3.83  -4.25  -616.734164    3      1      
iter:  17  04:14:10  -4.99  -4.16  -616.733254    3      1      
iter:  18  04:16:37  -4.92  -4.32  -616.733276    3      1      
iter:  19  04:19:05  -4.10  -4.41  -616.733128    3      1      
iter:  20  04:21:33  -4.25  -4.52  -616.733370    3      1      
iter:  21  04:24:00  -4.63  -4.58  -616.733450    3      1      
iter:  22  04:26:29  -5.14  -4.60  -616.733267    3      1      
iter:  23  04:28:56  -5.93  -4.91  -616.733298    2      1      
iter:  24  04:31:25  -5.14  -4.96  -616.733227    2      1      
iter:  25  04:33:53  -6.37  -5.13  -616.733319    2      1      
iter:  26  04:36:20  -5.24  -5.16  -616.733288    2      1      
iter:  27  04:38:49  -5.87  -5.35  -616.733274    2      1      
iter:  28  04:41:16  -5.79  -5.31  -616.733279    2      1      
iter:  29  04:43:43  -6.04  -5.37  -616.733305    2      1      
iter:  30  04:46:08  -7.13  -5.34  -616.733259    2      1      
iter:  31  04:48:32  -6.10  -5.45  -616.733268    2      1      
iter:  32  04:50:57  -6.74  -5.48  -616.733273    2      1      
iter:  33  04:53:21  -6.36  -5.66  -616.733285    2      1      
iter:  34  04:55:46  -6.90  -5.58  -616.733274    2      1      
iter:  35  04:58:10  -6.72  -5.77  -616.733294    2      1      
iter:  36  05:00:35  -7.06  -5.77  -616.733283    2      1      
iter:  37  05:02:59  -6.23  -5.83  -616.733292    2      1      
iter:  38  05:05:23  -6.24  -5.50  -616.733285    2      1      
iter:  39  05:07:48  -6.87  -6.07  -616.733285    2      1      
iter:  40  05:10:12  -7.65  -6.04  -616.733287    2      1      

Converged after 40 iterations.

Dipole moment: (-48.248668, -51.093862, -0.919604) |e|*Ang

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

Kinetic:       +668.389322
Potential:     -827.873045
External:        +0.000000
XC:            -488.618996
Entropy (-ST):   -0.515807
Local:          +31.627335
--------------------------
Free energy:   -616.991190
Extrapolated:  -616.733287

Fermi level: -7.60429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.77751    0.18882
  0   295     -7.65088    0.13654
  0   296     -7.47566    0.04811
  0   297     -6.45262    0.00000

  1   294     -7.75933    0.36665
  1   295     -7.73189    0.34745
  1   296     -7.53281    0.14602
  1   297     -6.22482    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98108
  1 Ti   -0.00009    0.00524   -3.01721
  2 Ti    0.00009   -0.00123    3.23842
  3 O    -2.33986   -0.00033   -1.01837
  4 O     2.33960   -0.00033   -1.01833
  5 O    -0.00017   -0.00498    0.67335
  6 O    -0.00034    0.00373   -1.94728
  7 Ti    0.00349    0.00256    2.35749
  8 Ti   -0.00210    0.08505   -0.26815
  9 O    -0.65939    0.00311   -0.08209
 10 O     0.65341    0.00998   -0.09342
 11 O    -0.01014    0.02177   -1.24346
 12 O     0.00021    0.00229    0.00476
 13 Ti   -0.00041   -0.00453   -0.01358
 14 Ti   -0.00137   -0.02542    0.02129
 15 O    -0.00217   -0.02239    0.00024
 16 O     0.00697   -0.01032   -0.01081
 17 O     0.01063    0.00404    0.01820
 18 O     0.01272   -0.01202   -0.01402
 19 Ti    0.00388   -0.00827    0.02677
 20 Ti   -0.00421    0.01347   -0.22192
 21 O    -0.04340    0.04126    0.05934
 22 O     0.04305    0.04252    0.04042
 23 O    -0.00870    0.00477   -0.00759
 24 O     0.00002    0.00206    1.98033
 25 Ti    0.00001   -0.00666   -3.00361
 26 Ti    0.00011   -0.00026    3.23680
 27 O    -2.33923    0.00081   -1.01782
 28 O     2.33896    0.00085   -1.01785
 29 O    -0.00083    0.00867    0.68297
 30 O    -0.00033    0.00417   -1.94600
 31 Ti    0.00235    0.01291    2.37908
 32 Ti   -0.00420   -0.02429   -0.25356
 33 O    -0.70146    0.02514   -0.05203
 34 O     0.69798    0.02192   -0.05884
 35 O    -0.01118    0.03597   -1.23847
 36 O     0.00077   -0.01661    0.00595
 37 Ti    0.00189    0.00743   -0.01623
 38 Ti    0.00030   -0.00062    0.00445
 39 O     0.00778   -0.00364    0.00298
 40 O     0.00306   -0.00105    0.00273
 41 O    -0.00274   -0.01766    0.01238
 42 O    -0.00149   -0.00661   -0.01381
 43 Ti    0.00138   -0.00576    0.02053
 44 Ti   -0.00358   -0.00024   -0.02146
 45 O    -0.03633   -0.05600    0.04877
 46 O     0.04066   -0.05438    0.03948
 47 O    -0.00260    0.00722   -0.00582
 48 O     0.00006   -0.00051    1.98264
 49 Ti   -0.00014   -0.00081   -3.01011
 50 Ti    0.00012    0.00218    3.23796
 51 O    -2.33874   -0.00035   -1.01760
 52 O     2.33846   -0.00030   -1.01751
 53 O    -0.00136    0.01593    0.69790
 54 O    -0.00039   -0.00042   -1.94682
 55 Ti    0.00563   -0.00944    2.37871
 56 Ti   -0.00523   -0.05420   -0.29939
 57 O    -0.70949    0.02988   -0.04062
 58 O     0.70259    0.02713   -0.05529
 59 O    -0.00855    0.04718   -1.24772
 60 O     0.00583   -0.00924   -0.00129
 61 Ti   -0.00404   -0.01028   -0.01885
 62 Ti   -0.00503    0.00493    0.01692
 63 O    -0.00049   -0.01555    0.00655
 64 O     0.00404    0.00225   -0.00469
 65 O     0.01323   -0.00808    0.01113
 66 O     0.00095    0.00151   -0.03265
 67 Ti    0.00189    0.02477    0.03482
 68 Ti    0.01079   -0.03630    0.02306
 69 O    -0.01070    0.01076   -0.01521
 70 O     0.01328    0.01288   -0.01376
 71 O     0.00251   -0.03438   -0.02346
 72 N     0.07505   -0.59711   -0.37301
 73 N    -0.11270    0.48937    0.36736
 74 O     0.01917   -0.02890    0.01699

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.263102    2.285157   26.081164    ( 0.0000,  0.0000,  0.0000)
  73 N      3.140578    3.195241   26.691849    ( 0.0000,  0.0000,  0.0000)
  74 O      3.251395    4.549199   23.628866    ( 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  05:16:18  -3.81   +inf  -616.738676    4      1      
iter:   2  05:18:38  -4.02  -3.22  -616.768491    3      1      
iter:   3  05:20:54  -4.66  -3.07  -616.736413    3      1      
iter:   4  05:23:08  -5.07  -4.02  -616.735199    3      1      
iter:   5  05:25:22  -5.41  -4.13  -616.736845    2      1      
iter:   6  05:27:37  -4.94  -4.02  -616.734473    3      1      
iter:   7  05:29:53  -5.23  -4.35  -616.735295    3      1      
iter:   8  05:32:10  -5.33  -4.42  -616.734780    3      1      
iter:   9  05:34:29  -5.82  -4.61  -616.734898    2      1      
iter:  10  05:36:57  -6.16  -4.65  -616.734873    3      1      
iter:  11  05:39:26  -6.55  -4.71  -616.734979    3      1      
iter:  12  05:41:54  -6.33  -4.77  -616.734911    3      1      
iter:  13  05:44:23  -6.50  -4.91  -616.734799    3      1      
iter:  14  05:46:52  -6.65  -5.02  -616.734899    2      1      
iter:  15  05:49:19  -7.14  -5.12  -616.734839    2      1      
iter:  16  05:51:48  -7.48  -5.30  -616.734865    3      1      

Converged after 16 iterations.

Dipole moment: (-48.248913, -51.093898, -0.918614) |e|*Ang

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

Kinetic:       +667.901166
Potential:     -827.484527
External:        +0.000000
XC:            -488.519210
Entropy (-ST):   -0.515853
Local:          +31.625632
--------------------------
Free energy:   -616.992792
Extrapolated:  -616.734865

Fermi level: -7.60346

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.77674    0.18884
  0   295     -7.65020    0.13661
  0   296     -7.47492    0.04814
  0   297     -6.45185    0.00000

  1   294     -7.75857    0.36669
  1   295     -7.73112    0.34749
  1   296     -7.53208    0.14611
  1   297     -6.22405    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00066    1.98157
  1 Ti   -0.00009    0.00524   -3.01665
  2 Ti    0.00009   -0.00124    3.23864
  3 O    -2.33987   -0.00033   -1.01807
  4 O     2.33961   -0.00033   -1.01803
  5 O    -0.00017   -0.00498    0.67343
  6 O    -0.00034    0.00373   -1.94741
  7 Ti    0.00349    0.00257    2.35746
  8 Ti   -0.00209    0.08499   -0.26816
  9 O    -0.65946    0.00311   -0.08220
 10 O     0.65349    0.00998   -0.09354
 11 O    -0.01014    0.02176   -1.24347
 12 O     0.00021    0.00227    0.00498
 13 Ti   -0.00039   -0.00453   -0.01328
 14 Ti   -0.00138   -0.02572    0.02163
 15 O    -0.00207   -0.02229    0.00044
 16 O     0.00687   -0.01021   -0.01062
 17 O     0.01064    0.00408    0.01885
 18 O     0.01271   -0.01190   -0.01352
 19 Ti    0.00384   -0.00859    0.02584
 20 Ti   -0.00417    0.01229   -0.22275
 21 O    -0.04374    0.04128    0.05837
 22 O     0.04335    0.04254    0.03945
 23 O    -0.00873    0.00512   -0.00800
 24 O     0.00002    0.00206    1.98083
 25 Ti    0.00001   -0.00666   -3.00307
 26 Ti    0.00011   -0.00026    3.23701
 27 O    -2.33925    0.00081   -1.01753
 28 O     2.33897    0.00085   -1.01755
 29 O    -0.00083    0.00867    0.68307
 30 O    -0.00033    0.00417   -1.94615
 31 Ti    0.00235    0.01285    2.37896
 32 Ti   -0.00420   -0.02430   -0.25367
 33 O    -0.70154    0.02512   -0.05220
 34 O     0.69806    0.02190   -0.05901
 35 O    -0.01119    0.03596   -1.23852
 36 O     0.00077   -0.01664    0.00619
 37 Ti    0.00189    0.00714   -0.01611
 38 Ti    0.00029   -0.00066    0.00472
 39 O     0.00792   -0.00374    0.00316
 40 O     0.00292   -0.00116    0.00291
 41 O    -0.00271   -0.01780    0.01326
 42 O    -0.00152   -0.00678   -0.01357
 43 Ti    0.00129   -0.00632    0.01954
 44 Ti   -0.00274   -0.00299   -0.00347
 45 O    -0.03744   -0.05399    0.04685
 46 O     0.04183   -0.05232    0.03838
 47 O    -0.00227    0.00723   -0.00655
 48 O     0.00006   -0.00052    1.98313
 49 Ti   -0.00014   -0.00081   -3.00956
 50 Ti    0.00012    0.00218    3.23817
 51 O    -2.33876   -0.00035   -1.01730
 52 O     2.33848   -0.00030   -1.01721
 53 O    -0.00136    0.01593    0.69799
 54 O    -0.00039   -0.00042   -1.94696
 55 Ti    0.00563   -0.00939    2.37857
 56 Ti   -0.00522   -0.05414   -0.29941
 57 O    -0.70956    0.02990   -0.04081
 58 O     0.70267    0.02715   -0.05548
 59 O    -0.00855    0.04721   -1.24775
 60 O     0.00583   -0.00920   -0.00112
 61 Ti   -0.00405   -0.00995   -0.01869
 62 Ti   -0.00504    0.00526    0.01751
 63 O    -0.00034   -0.01554    0.00667
 64 O     0.00390    0.00226   -0.00458
 65 O     0.01324   -0.00800    0.01169
 66 O     0.00094    0.00152   -0.03240
 67 Ti    0.00187    0.02568    0.03373
 68 Ti    0.01076   -0.03509    0.02159
 69 O    -0.01264    0.00855   -0.01455
 70 O     0.01536    0.01059   -0.01221
 71 O     0.00248   -0.03452   -0.02414
 72 N     0.02791   -0.29344   -0.14304
 73 N    -0.06994    0.17906    0.16942
 74 O     0.01296   -0.02837   -0.00449

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.266054    2.274049   26.072935    ( 0.0000,  0.0000,  0.0000)
  73 N      3.142240    3.189895   26.687151    ( 0.0000,  0.0000,  0.0000)
  74 O      3.251680    4.547534   23.629472    ( 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  06:35:42  -3.03   +inf  -616.768594    5      1      
iter:   2  06:38:12  -3.37  -2.88  -616.831454    3      1      
iter:   3  06:40:39  -3.93  -2.81  -616.746250    4      1      
iter:   4  06:43:04  -4.39  -3.44  -616.745133    3      1      
iter:   5  06:45:29  -4.75  -3.48  -616.742799    3      1      
iter:   6  06:47:55  -3.99  -3.54  -616.731590    4      1      
iter:   7  06:50:20  -4.79  -3.66  -616.739519    3      1      
iter:   8  06:52:46  -4.58  -3.69  -616.734285    4      1      
iter:   9  06:55:11  -4.43  -4.17  -616.733751    3      1      
iter:  10  06:57:37  -5.12  -4.12  -616.734264    3      1      
iter:  11  07:00:03  -5.65  -4.30  -616.734399    2      1      
iter:  12  07:02:29  -5.91  -4.34  -616.734288    3      1      
iter:  13  07:04:54  -5.79  -4.56  -616.734079    3      1      
iter:  14  07:07:19  -6.23  -4.67  -616.734249    3      1      
iter:  15  07:09:45  -6.62  -4.69  -616.734092    3      1      
iter:  16  07:12:11  -6.61  -4.75  -616.734066    2      1      
iter:  17  07:14:36  -6.80  -4.87  -616.734130    3      1      
iter:  18  07:17:02  -6.95  -5.11  -616.734132    2      1      
iter:  19  07:19:27  -7.33  -5.18  -616.734147    2      1      
iter:  20  07:21:53  -7.79  -5.21  -616.734131    2      1      

Converged after 20 iterations.

Dipole moment: (-48.248996, -51.093729, -0.917924) |e|*Ang

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

Kinetic:       +666.755606
Potential:     -826.567699
External:        +0.000000
XC:            -488.286238
Entropy (-ST):   -0.516016
Local:          +31.622207
--------------------------
Free energy:   -616.992139
Extrapolated:  -616.734131

Fermi level: -7.60302

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.77617    0.18880
  0   295     -7.65000    0.13674
  0   296     -7.47461    0.04819
  0   297     -6.45128    0.00000

  1   294     -7.75825    0.36677
  1   295     -7.73085    0.34762
  1   296     -7.53178    0.14625
  1   297     -6.22348    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98158
  1 Ti   -0.00009    0.00524   -3.01639
  2 Ti    0.00009   -0.00124    3.23878
  3 O    -2.33994   -0.00033   -1.01794
  4 O     2.33968   -0.00033   -1.01791
  5 O    -0.00017   -0.00498    0.67363
  6 O    -0.00034    0.00373   -1.94731
  7 Ti    0.00349    0.00258    2.35764
  8 Ti   -0.00210    0.08504   -0.26792
  9 O    -0.65939    0.00310   -0.08207
 10 O     0.65342    0.00998   -0.09340
 11 O    -0.01014    0.02179   -1.24327
 12 O     0.00021    0.00233    0.00529
 13 Ti   -0.00040   -0.00469   -0.01383
 14 Ti   -0.00138   -0.02539    0.02075
 15 O    -0.00209   -0.02227    0.00018
 16 O     0.00689   -0.01019   -0.01089
 17 O     0.01063    0.00422    0.01945
 18 O     0.01271   -0.01170   -0.01349
 19 Ti    0.00382   -0.00906    0.02551
 20 Ti   -0.00415    0.01100   -0.22370
 21 O    -0.04410    0.04125    0.05746
 22 O     0.04370    0.04252    0.03854
 23 O    -0.00873    0.00541   -0.00894
 24 O     0.00002    0.00206    1.98083
 25 Ti    0.00001   -0.00666   -3.00280
 26 Ti    0.00011   -0.00026    3.23715
 27 O    -2.33932    0.00081   -1.01740
 28 O     2.33905    0.00085   -1.01743
 29 O    -0.00083    0.00867    0.68326
 30 O    -0.00033    0.00417   -1.94604
 31 Ti    0.00235    0.01288    2.37924
 32 Ti   -0.00420   -0.02429   -0.25335
 33 O    -0.70147    0.02514   -0.05201
 34 O     0.69799    0.02192   -0.05881
 35 O    -0.01118    0.03597   -1.23829
 36 O     0.00077   -0.01665    0.00665
 37 Ti    0.00188    0.00753   -0.01680
 38 Ti    0.00030   -0.00048    0.00451
 39 O     0.00791   -0.00369    0.00293
 40 O     0.00292   -0.00111    0.00268
 41 O    -0.00272   -0.01786    0.01339
 42 O    -0.00150   -0.00684   -0.01348
 43 Ti    0.00129   -0.00531    0.01943
 44 Ti   -0.00241   -0.00516    0.01104
 45 O    -0.03800   -0.05250    0.04535
 46 O     0.04241   -0.05079    0.03712
 47 O    -0.00214    0.00728   -0.00694
 48 O     0.00006   -0.00051    1.98314
 49 Ti   -0.00014   -0.00081   -3.00929
 50 Ti    0.00012    0.00218    3.23831
 51 O    -2.33883   -0.00035   -1.01718
 52 O     2.33855   -0.00030   -1.01709
 53 O    -0.00136    0.01592    0.69818
 54 O    -0.00039   -0.00043   -1.94685
 55 Ti    0.00563   -0.00943    2.37887
 56 Ti   -0.00523   -0.05418   -0.29915
 57 O    -0.70949    0.02987   -0.04060
 58 O     0.70259    0.02712   -0.05527
 59 O    -0.00855    0.04718   -1.24755
 60 O     0.00583   -0.00928   -0.00078
 61 Ti   -0.00407   -0.01012   -0.01918
 62 Ti   -0.00504    0.00477    0.01713
 63 O    -0.00033   -0.01564    0.00648
 64 O     0.00390    0.00217   -0.00476
 65 O     0.01324   -0.00810    0.01216
 66 O     0.00093    0.00140   -0.03253
 67 Ti    0.00191    0.02522    0.03346
 68 Ti    0.01073   -0.03427    0.02021
 69 O    -0.01395    0.00698   -0.01378
 70 O     0.01672    0.00896   -0.01113
 71 O     0.00248   -0.03481   -0.02523
 72 N    -0.10597    0.48071    0.44103
 73 N     0.03942   -0.60261   -0.34773
 74 O     0.00992   -0.02407   -0.02326

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.265675    2.277209   26.076304    ( 0.0000,  0.0000,  0.0000)
  73 N      3.141865    3.190710   26.687411    ( 0.0000,  0.0000,  0.0000)
  74 O      3.251467    4.548048   23.629170    ( 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  08:28:51  -3.80   +inf  -616.760187    4      1      
iter:   2  08:31:22  -3.79  -3.08  -616.752613    3      1      
iter:   3  08:33:50  -4.32  -2.88  -616.741916    2      1      
iter:   4  08:36:19  -5.05  -3.62  -616.736533    3      1      
iter:   5  08:38:48  -4.67  -3.87  -616.733606    3      1      
iter:   6  08:41:18  -4.93  -3.80  -616.736760    3      1      
iter:   7  08:43:47  -5.24  -4.16  -616.736120    3      1      
iter:   8  08:46:16  -5.49  -4.29  -616.735651    3      1      
iter:   9  08:48:45  -5.46  -4.45  -616.735951    3      1      
iter:  10  08:51:13  -6.10  -4.44  -616.735632    2      1      
iter:  11  08:53:42  -6.40  -4.62  -616.735626    2      1      
iter:  12  08:56:10  -6.42  -4.69  -616.735385    3      1      
iter:  13  08:58:39  -6.41  -4.68  -616.735557    3      1      
iter:  14  09:01:08  -6.58  -4.96  -616.735586    3      1      
iter:  15  09:03:36  -7.10  -5.02  -616.735551    3      1      
iter:  16  09:06:05  -7.12  -5.14  -616.735600    3      1      
iter:  17  09:08:34  -7.49  -5.28  -616.735560    2      1      

Converged after 17 iterations.

Dipole moment: (-48.248927, -51.092889, -0.920305) |e|*Ang

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

Kinetic:       +667.328996
Potential:     -827.021395
External:        +0.000000
XC:            -488.409469
Entropy (-ST):   -0.515963
Local:          +31.624289
--------------------------
Free energy:   -616.993542
Extrapolated:  -616.735560

Fermi level: -7.60483

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.77800    0.18880
  0   295     -7.65169    0.13667
  0   296     -7.47638    0.04817
  0   297     -6.45312    0.00000

  1   294     -7.75998    0.36672
  1   295     -7.73260    0.34758
  1   296     -7.53354    0.14620
  1   297     -6.22532    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98056
  1 Ti   -0.00009    0.00524   -3.01768
  2 Ti    0.00009   -0.00123    3.23818
  3 O    -2.33977   -0.00033   -1.01876
  4 O     2.33951   -0.00033   -1.01872
  5 O    -0.00017   -0.00498    0.67329
  6 O    -0.00034    0.00373   -1.94725
  7 Ti    0.00349    0.00255    2.35746
  8 Ti   -0.00210    0.08505   -0.26843
  9 O    -0.65941    0.00310   -0.08210
 10 O     0.65344    0.00998   -0.09343
 11 O    -0.01014    0.02177   -1.24347
 12 O     0.00021    0.00227    0.00483
 13 Ti   -0.00040   -0.00466   -0.01403
 14 Ti   -0.00138   -0.02548    0.02071
 15 O    -0.00221   -0.02228    0.00024
 16 O     0.00701   -0.01021   -0.01081
 17 O     0.01063    0.00418    0.01866
 18 O     0.01271   -0.01184   -0.01366
 19 Ti    0.00383   -0.00869    0.02742
 20 Ti   -0.00415    0.01147   -0.22199
 21 O    -0.04387    0.04133    0.06004
 22 O     0.04347    0.04260    0.04114
 23 O    -0.00871    0.00517   -0.00797
 24 O     0.00002    0.00206    1.97981
 25 Ti    0.00001   -0.00666   -3.00409
 26 Ti    0.00011   -0.00026    3.23656
 27 O    -2.33914    0.00081   -1.01821
 28 O     2.33887    0.00085   -1.01824
 29 O    -0.00083    0.00867    0.68292
 30 O    -0.00033    0.00417   -1.94597
 31 Ti    0.00235    0.01292    2.37905
 32 Ti   -0.00420   -0.02428   -0.25383
 33 O    -0.70150    0.02514   -0.05204
 34 O     0.69802    0.02192   -0.05885
 35 O    -0.01118    0.03597   -1.23848
 36 O     0.00077   -0.01662    0.00610
 37 Ti    0.00188    0.00746   -0.01695
 38 Ti    0.00030   -0.00051    0.00412
 39 O     0.00778   -0.00371    0.00300
 40 O     0.00306   -0.00114    0.00275
 41 O    -0.00272   -0.01781    0.01289
 42 O    -0.00150   -0.00675   -0.01372
 43 Ti    0.00130   -0.00645    0.02091
 44 Ti   -0.00254   -0.00500    0.00570
 45 O    -0.03735   -0.05385    0.04827
 46 O     0.04173   -0.05216    0.03988
 47 O    -0.00224    0.00713   -0.00604
 48 O     0.00006   -0.00051    1.98212
 49 Ti   -0.00014   -0.00080   -3.01058
 50 Ti    0.00012    0.00218    3.23771
 51 O    -2.33865   -0.00035   -1.01799
 52 O     2.33838   -0.00030   -1.01790
 53 O    -0.00136    0.01593    0.69784
 54 O    -0.00039   -0.00042   -1.94679
 55 Ti    0.00563   -0.00945    2.37869
 56 Ti   -0.00522   -0.05422   -0.29964
 57 O    -0.70952    0.02988   -0.04062
 58 O     0.70262    0.02713   -0.05529
 59 O    -0.00855    0.04718   -1.24773
 60 O     0.00584   -0.00923   -0.00124
 61 Ti   -0.00406   -0.01011   -0.01940
 62 Ti   -0.00504    0.00486    0.01687
 63 O    -0.00046   -0.01558    0.00651
 64 O     0.00403    0.00222   -0.00473
 65 O     0.01324   -0.00814    0.01151
 66 O     0.00093    0.00148   -0.03260
 67 Ti    0.00191    0.02598    0.03503
 68 Ti    0.01075   -0.03444    0.02236
 69 O    -0.01285    0.00836   -0.01214
 70 O     0.01558    0.01038   -0.00970
 71 O     0.00248   -0.03442   -0.02363
 72 N    -0.03931    0.05038    0.11199
 73 N    -0.01776   -0.16679   -0.07096
 74 O     0.01186   -0.02438   -0.01859

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.264875    2.278571   26.078250    ( 0.0000,  0.0000,  0.0000)
  73 N      3.141905    3.191880   26.687092    ( 0.0000,  0.0000,  0.0000)
  74 O      3.251771    4.547580   23.628749    ( 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  09:43:33  -4.34   +inf  -616.743193    4      1      
iter:   2  09:46:02  -4.39  -3.40  -616.733492    3      1      
iter:   3  09:48:32  -4.85  -3.19  -616.737326    3      1      
iter:   4  09:51:00  -5.46  -4.08  -616.735589    2      1      
iter:   5  09:53:29  -5.31  -4.28  -616.734924    3      1      
iter:   6  09:55:58  -5.38  -4.33  -616.736150    3      1      
iter:   7  09:58:26  -5.63  -4.51  -616.735772    3      1      
iter:   8  10:00:55  -6.02  -4.63  -616.735562    2      1      
iter:   9  10:03:22  -6.07  -4.82  -616.735650    3      1      
iter:  10  10:05:46  -6.48  -4.93  -616.735599    2      1      
iter:  11  10:08:08  -6.68  -5.00  -616.735603    2      1      
iter:  12  10:10:25  -6.87  -5.10  -616.735566    3      1      
iter:  13  10:12:43  -7.09  -5.15  -616.735620    3      1      
iter:  14  10:15:08  -7.16  -5.28  -616.735592    3      1      
iter:  15  10:17:38  -7.37  -5.35  -616.735627    2      1      
iter:  16  10:20:06  -7.56  -5.48  -616.735626    2      1      

Converged after 16 iterations.

Dipole moment: (-48.248991, -51.093151, -0.919635) |e|*Ang

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

Kinetic:       +667.613456
Potential:     -827.250197
External:        +0.000000
XC:            -488.465310
Entropy (-ST):   -0.515844
Local:          +31.624347
--------------------------
Free energy:   -616.993548
Extrapolated:  -616.735626

Fermi level: -7.60421

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.77749    0.18884
  0   295     -7.65094    0.13661
  0   296     -7.47565    0.04813
  0   297     -6.45255    0.00000

  1   294     -7.75931    0.36670
  1   295     -7.73188    0.34750
  1   296     -7.53280    0.14609
  1   297     -6.22475    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00066    1.98118
  1 Ti   -0.00009    0.00524   -3.01721
  2 Ti    0.00009   -0.00123    3.23840
  3 O    -2.33983   -0.00033   -1.01846
  4 O     2.33957   -0.00033   -1.01842
  5 O    -0.00017   -0.00498    0.67337
  6 O    -0.00034    0.00373   -1.94730
  7 Ti    0.00349    0.00256    2.35727
  8 Ti   -0.00209    0.08504   -0.26839
  9 O    -0.65943    0.00310   -0.08214
 10 O     0.65346    0.00998   -0.09347
 11 O    -0.01014    0.02177   -1.24353
 12 O     0.00021    0.00227    0.00486
 13 Ti   -0.00039   -0.00466   -0.01365
 14 Ti   -0.00138   -0.02547    0.02111
 15 O    -0.00217   -0.02225    0.00032
 16 O     0.00697   -0.01018   -0.01074
 17 O     0.01064    0.00413    0.01838
 18 O     0.01271   -0.01189   -0.01375
 19 Ti    0.00384   -0.00892    0.02685
 20 Ti   -0.00416    0.01236   -0.22166
 21 O    -0.04363    0.04136    0.05968
 22 O     0.04322    0.04263    0.04078
 23 O    -0.00871    0.00511   -0.00783
 24 O     0.00002    0.00206    1.98045
 25 Ti    0.00001   -0.00666   -3.00361
 26 Ti    0.00011   -0.00026    3.23679
 27 O    -2.33920    0.00081   -1.01791
 28 O     2.33893    0.00085   -1.01794
 29 O    -0.00083    0.00867    0.68299
 30 O    -0.00033    0.00417   -1.94603
 31 Ti    0.00235    0.01292    2.37886
 32 Ti   -0.00420   -0.02429   -0.25381
 33 O    -0.70151    0.02514   -0.05209
 34 O     0.69803    0.02192   -0.05889
 35 O    -0.01119    0.03596   -1.23855
 36 O     0.00077   -0.01664    0.00606
 37 Ti    0.00188    0.00749   -0.01650
 38 Ti    0.00030   -0.00051    0.00463
 39 O     0.00778   -0.00372    0.00308
 40 O     0.00306   -0.00114    0.00283
 41 O    -0.00271   -0.01784    0.01267
 42 O    -0.00150   -0.00679   -0.01374
 43 Ti    0.00129   -0.00560    0.02076
 44 Ti   -0.00218   -0.00586   -0.00564
 45 O    -0.03649   -0.05488    0.04712
 46 O     0.04091   -0.05317    0.03900
 47 O    -0.00213    0.00708   -0.00591
 48 O     0.00006   -0.00051    1.98274
 49 Ti   -0.00014   -0.00081   -3.01011
 50 Ti    0.00012    0.00218    3.23794
 51 O    -2.33871   -0.00035   -1.01769
 52 O     2.33843   -0.00030   -1.01760
 53 O    -0.00136    0.01593    0.69792
 54 O    -0.00039   -0.00042   -1.94684
 55 Ti    0.00563   -0.00945    2.37850
 56 Ti   -0.00522   -0.05420   -0.29961
 57 O    -0.70953    0.02988   -0.04068
 58 O     0.70263    0.02713   -0.05535
 59 O    -0.00855    0.04718   -1.24780
 60 O     0.00584   -0.00920   -0.00123
 61 Ti   -0.00406   -0.01012   -0.01888
 62 Ti   -0.00504    0.00485    0.01741
 63 O    -0.00046   -0.01561    0.00663
 64 O     0.00403    0.00220   -0.00462
 65 O     0.01324   -0.00808    0.01118
 66 O     0.00093    0.00157   -0.03274
 67 Ti    0.00191    0.02533    0.03472
 68 Ti    0.01071   -0.03548    0.02247
 69 O    -0.01215    0.00937   -0.01265
 70 O     0.01493    0.01140   -0.00994
 71 O     0.00248   -0.03428   -0.02370
 72 N    -0.00974   -0.11962   -0.01165
 73 N    -0.04033    0.00206    0.04896
 74 O     0.00942   -0.02367   -0.00415

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.264093    2.277975   26.079325    ( 0.0000,  0.0000,  0.0000)
  73 N      3.142443    3.192384   26.685631    ( 0.0000,  0.0000,  0.0000)
  74 O      3.252276    4.546425   23.628366    ( 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  10:41:02  -4.47   +inf  -616.736471    3      1      
iter:   2  10:43:30  -4.84  -3.89  -616.733182    3      1      
iter:   3  10:45:59  -5.18  -3.74  -616.736144    3      1      
iter:   4  10:48:28  -5.44  -4.46  -616.735452    2      1      
iter:   5  10:50:56  -5.47  -4.60  -616.735525    3      1      
iter:   6  10:53:26  -5.56  -4.90  -616.735744    3      1      
iter:   7  10:55:52  -5.75  -4.91  -616.735591    3      1      
iter:   8  10:58:18  -5.93  -5.02  -616.735577    3      1      
iter:   9  11:00:43  -6.13  -5.12  -616.735573    3      1      
iter:  10  11:03:09  -6.34  -5.17  -616.735667    2      1      
iter:  11  11:05:34  -6.52  -5.20  -616.735600    2      1      
iter:  12  11:07:59  -6.67  -5.31  -616.735604    2      1      
iter:  13  11:10:24  -6.81  -5.32  -616.735643    2      1      
iter:  14  11:12:49  -6.96  -5.24  -616.735638    3      1      
iter:  15  11:15:15  -7.02  -5.32  -616.735638    2      1      
iter:  16  11:17:40  -7.17  -5.26  -616.735636    2      1      
iter:  17  11:20:05  -7.51  -5.41  -616.735626    2      1      

Converged after 17 iterations.

Dipole moment: (-48.249070, -51.092964, -0.919503) |e|*Ang

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

Kinetic:       +667.760606
Potential:     -827.368493
External:        +0.000000
XC:            -488.494072
Entropy (-ST):   -0.515811
Local:          +31.624238
--------------------------
Free energy:   -616.993532
Extrapolated:  -616.735626

Fermi level: -7.60406

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.77731    0.18883
  0   295     -7.65066    0.13654
  0   296     -7.47543    0.04811
  0   297     -6.45239    0.00000

  1   294     -7.75906    0.36663
  1   295     -7.73169    0.34747
  1   296     -7.53258    0.14602
  1   297     -6.22459    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00066    1.98126
  1 Ti   -0.00009    0.00524   -3.01726
  2 Ti    0.00009   -0.00124    3.23852
  3 O    -2.33982   -0.00033   -1.01848
  4 O     2.33956   -0.00033   -1.01844
  5 O    -0.00017   -0.00498    0.67324
  6 O    -0.00034    0.00373   -1.94728
  7 Ti    0.00349    0.00261    2.35732
  8 Ti   -0.00209    0.08503   -0.26821
  9 O    -0.65937    0.00312   -0.08215
 10 O     0.65340    0.00999   -0.09348
 11 O    -0.01014    0.02177   -1.24346
 12 O     0.00021    0.00229    0.00478
 13 Ti   -0.00038   -0.00459   -0.01349
 14 Ti   -0.00139   -0.02550    0.02116
 15 O    -0.00217   -0.02216    0.00035
 16 O     0.00697   -0.01009   -0.01072
 17 O     0.01064    0.00409    0.01827
 18 O     0.01271   -0.01190   -0.01370
 19 Ti    0.00383   -0.00867    0.02656
 20 Ti   -0.00416    0.01300   -0.22184
 21 O    -0.04338    0.04145    0.05943
 22 O     0.04295    0.04270    0.04052
 23 O    -0.00872    0.00503   -0.00828
 24 O     0.00002    0.00206    1.98051
 25 Ti    0.00001   -0.00666   -3.00366
 26 Ti    0.00011   -0.00026    3.23690
 27 O    -2.33920    0.00081   -1.01793
 28 O     2.33892    0.00085   -1.01796
 29 O    -0.00083    0.00867    0.68285
 30 O    -0.00033    0.00417   -1.94601
 31 Ti    0.00235    0.01285    2.37891
 32 Ti   -0.00420   -0.02433   -0.25367
 33 O    -0.70146    0.02512   -0.05210
 34 O     0.69798    0.02190   -0.05890
 35 O    -0.01119    0.03594   -1.23853
 36 O     0.00077   -0.01668    0.00593
 37 Ti    0.00188    0.00745   -0.01632
 38 Ti    0.00030   -0.00065    0.00468
 39 O     0.00774   -0.00379    0.00310
 40 O     0.00310   -0.00122    0.00286
 41 O    -0.00270   -0.01796    0.01233
 42 O    -0.00150   -0.00696   -0.01374
 43 Ti    0.00128   -0.00538    0.02068
 44 Ti   -0.00176   -0.00749   -0.01773
 45 O    -0.03535   -0.05613    0.04537
 46 O     0.03982   -0.05437    0.03772
 47 O    -0.00187    0.00707   -0.00610
 48 O     0.00006   -0.00052    1.98281
 49 Ti   -0.00014   -0.00081   -3.01017
 50 Ti    0.00012    0.00218    3.23805
 51 O    -2.33871   -0.00035   -1.01771
 52 O     2.33843   -0.00030   -1.01762
 53 O    -0.00136    0.01593    0.69778
 54 O    -0.00039   -0.00041   -1.94683
 55 Ti    0.00563   -0.00943    2.37848
 56 Ti   -0.00522   -0.05415   -0.29949
 57 O    -0.70947    0.02988   -0.04072
 58 O     0.70258    0.02713   -0.05539
 59 O    -0.00855    0.04721   -1.24778
 60 O     0.00584   -0.00918   -0.00135
 61 Ti   -0.00407   -0.01014   -0.01870
 62 Ti   -0.00504    0.00502    0.01756
 63 O    -0.00050   -0.01564    0.00660
 64 O     0.00406    0.00217   -0.00464
 65 O     0.01325   -0.00793    0.01094
 66 O     0.00092    0.00176   -0.03292
 67 Ti    0.00194    0.02489    0.03475
 68 Ti    0.01068   -0.03593    0.02224
 69 O    -0.01158    0.01048   -0.01280
 70 O     0.01447    0.01247   -0.00956
 71 O     0.00247   -0.03418   -0.02404
 72 N     0.00791   -0.18700   -0.07914
 73 N    -0.05076    0.06703    0.11276
 74 O     0.00376   -0.01639    0.00622

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.261595    2.280620   26.084423    ( 0.0000,  0.0000,  0.0000)
  73 N      3.143462    3.198702   26.684646    ( 0.0000,  0.0000,  0.0000)
  74 O      3.253208    4.544376   23.627723    ( 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  11:41:20  -3.51   +inf  -616.736858    3      1      
iter:   2  11:43:44  -3.98  -3.70  -616.731554    3      1      
iter:   3  11:46:07  -4.26  -3.51  -616.735708    3      1      
iter:   4  11:48:31  -4.51  -4.25  -616.734925    2      1      
iter:   5  11:50:54  -4.71  -4.39  -616.734952    2      1      
iter:   6  11:53:22  -4.85  -4.41  -616.735451    2      1      
iter:   7  11:55:45  -4.52  -4.26  -616.735928    3      1      
iter:   8  11:58:09  -4.52  -4.24  -616.735350    3      1      
iter:   9  12:00:32  -4.12  -4.31  -616.734874    3      1      
iter:  10  12:02:53  -5.05  -4.46  -616.735255    3      1      
iter:  11  12:05:14  -5.64  -4.51  -616.735198    2      1      
iter:  12  12:07:30  -6.00  -4.59  -616.735084    2      1      
iter:  13  12:09:42  -5.18  -4.76  -616.735111    3      1      
iter:  14  12:11:55  -5.79  -4.72  -616.735180    3      1      
iter:  15  12:14:17  -4.91  -4.69  -616.734719    3      1      
iter:  16  12:16:41  -5.77  -4.64  -616.735077    3      1      
iter:  17  12:19:06  -6.18  -5.04  -616.735073    2      1      
iter:  18  12:21:30  -6.40  -5.12  -616.735085    2      1      
iter:  19  12:23:55  -6.82  -5.14  -616.735063    2      1      
iter:  20  12:26:18  -7.20  -5.40  -616.735040    2      1      
iter:  21  12:28:42  -7.41  -5.51  -616.735041    2      1      

Converged after 21 iterations.

Dipole moment: (-48.249288, -51.092610, -0.919877) |e|*Ang

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

Kinetic:       +667.923025
Potential:     -827.498965
External:        +0.000000
XC:            -488.526215
Entropy (-ST):   -0.515750
Local:          +31.624989
--------------------------
Free energy:   -616.992916
Extrapolated:  -616.735041

Fermi level: -7.60448

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.77773    0.18883
  0   295     -7.65089    0.13644
  0   296     -7.47576    0.04807
  0   297     -6.45284    0.00000

  1   294     -7.75935    0.36654
  1   295     -7.73205    0.34743
  1   296     -7.53290    0.14592
  1   297     -6.22504    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98123
  1 Ti   -0.00009    0.00523   -3.01710
  2 Ti    0.00009   -0.00123    3.23835
  3 O    -2.33984   -0.00033   -1.01845
  4 O     2.33958   -0.00033   -1.01841
  5 O    -0.00017   -0.00498    0.67336
  6 O    -0.00034    0.00373   -1.94725
  7 Ti    0.00349    0.00258    2.35748
  8 Ti   -0.00209    0.08505   -0.26810
  9 O    -0.65935    0.00311   -0.08210
 10 O     0.65338    0.00998   -0.09343
 11 O    -0.01014    0.02178   -1.24347
 12 O     0.00021    0.00230    0.00469
 13 Ti   -0.00037   -0.00478   -0.01332
 14 Ti   -0.00139   -0.02555    0.02087
 15 O    -0.00224   -0.02215    0.00021
 16 O     0.00703   -0.01007   -0.01086
 17 O     0.01064    0.00408    0.01774
 18 O     0.01270   -0.01193   -0.01395
 19 Ti    0.00384   -0.00943    0.02647
 20 Ti   -0.00416    0.01440   -0.22066
 21 O    -0.04324    0.04142    0.05977
 22 O     0.04277    0.04265    0.04084
 23 O    -0.00879    0.00487   -0.00762
 24 O     0.00002    0.00206    1.98049
 25 Ti    0.00001   -0.00666   -3.00350
 26 Ti    0.00011   -0.00026    3.23673
 27 O    -2.33922    0.00081   -1.01791
 28 O     2.33894    0.00085   -1.01793
 29 O    -0.00083    0.00867    0.68297
 30 O    -0.00033    0.00417   -1.94597
 31 Ti    0.00235    0.01291    2.37907
 32 Ti   -0.00420   -0.02429   -0.25347
 33 O    -0.70144    0.02513   -0.05204
 34 O     0.69796    0.02191   -0.05884
 35 O    -0.01119    0.03596   -1.23848
 36 O     0.00077   -0.01667    0.00580
 37 Ti    0.00187    0.00770   -0.01607
 38 Ti    0.00030   -0.00041    0.00457
 39 O     0.00768   -0.00374    0.00298
 40 O     0.00316   -0.00117    0.00274
 41 O    -0.00266   -0.01803    0.01178
 42 O    -0.00152   -0.00691   -0.01401
 43 Ti    0.00122   -0.00481    0.02062
 44 Ti   -0.00036   -0.01158   -0.03454
 45 O    -0.03407   -0.05793    0.04341
 46 O     0.03861   -0.05614    0.03657
 47 O    -0.00155    0.00707   -0.00619
 48 O     0.00006   -0.00051    1.98279
 49 Ti   -0.00014   -0.00081   -3.00999
 50 Ti    0.00012    0.00218    3.23788
 51 O    -2.33873   -0.00035   -1.01768
 52 O     2.33845   -0.00030   -1.01759
 53 O    -0.00136    0.01593    0.69790
 54 O    -0.00039   -0.00041   -1.94679
 55 Ti    0.00563   -0.00946    2.37871
 56 Ti   -0.00522   -0.05420   -0.29931
 57 O    -0.70945    0.02988   -0.04062
 58 O     0.70256    0.02713   -0.05529
 59 O    -0.00855    0.04718   -1.24774
 60 O     0.00584   -0.00923   -0.00142
 61 Ti   -0.00408   -0.01014   -0.01833
 62 Ti   -0.00505    0.00481    0.01775
 63 O    -0.00055   -0.01571    0.00648
 64 O     0.00411    0.00211   -0.00475
 65 O     0.01326   -0.00791    0.01039
 66 O     0.00090    0.00182   -0.03327
 67 Ti    0.00193    0.02498    0.03439
 68 Ti    0.01058   -0.03763    0.02278
 69 O    -0.01068    0.01232   -0.01263
 70 O     0.01368    0.01437   -0.00850
 71 O     0.00243   -0.03380   -0.02349
 72 N     0.01075   -0.26111   -0.12152
 73 N    -0.04596    0.14059    0.17297
 74 O    -0.00371   -0.00859    0.02416

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.251619    2.290921   26.105401    ( 0.0000,  0.0000,  0.0000)
  73 N      3.148063    3.225754   26.680099    ( 0.0000,  0.0000,  0.0000)
  74 O      3.257134    4.535594   23.625414    ( 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  13:00:39  -2.27   +inf  -616.736913    3      1      
iter:   2  13:03:08  -2.75  -3.23  -616.731023    3      1      
iter:   3  13:05:36  -3.02  -3.03  -616.734430    3      1      
iter:   4  13:08:06  -3.26  -3.68  -616.732546    3      1      
iter:   5  13:10:34  -3.45  -3.87  -616.733282    2      1      
iter:   6  13:13:03  -3.00  -3.86  -616.728684    3      1      
iter:   7  13:15:31  -3.67  -3.62  -616.734124    3      1      
iter:   8  13:18:00  -3.68  -3.94  -616.732831    3      1      
iter:   9  13:20:28  -4.04  -4.12  -616.732148    2      1      
iter:  10  13:22:57  -3.94  -4.20  -616.733070    2      1      
iter:  11  13:25:26  -3.69  -4.13  -616.732379    3      1      
iter:  12  13:27:54  -4.21  -3.97  -616.733000    2      1      
iter:  13  13:30:23  -4.49  -4.03  -616.732748    3      1      
iter:  14  13:32:51  -5.21  -4.41  -616.732657    2      1      
iter:  15  13:35:19  -5.44  -4.40  -616.732571    2      1      
iter:  16  13:37:48  -5.14  -4.34  -616.733050    3      1      
iter:  17  13:40:17  -4.99  -4.31  -616.733005    2      1      
iter:  18  13:42:45  -4.89  -4.42  -616.732604    3      1      
iter:  19  13:45:13  -4.97  -4.99  -616.732686    2      1      
iter:  20  13:47:42  -5.41  -5.09  -616.732604    2      1      
iter:  21  13:50:11  -5.77  -5.15  -616.732651    2      1      
iter:  22  13:52:39  -5.79  -5.16  -616.732668    2      1      
iter:  23  13:55:09  -5.99  -5.10  -616.732653    2      1      
iter:  24  13:57:37  -6.58  -5.10  -616.732663    2      1      
iter:  25  14:00:06  -7.00  -5.09  -616.732714    2      1      
iter:  26  14:02:34  -7.32  -5.05  -616.732564    2      1      
iter:  27  14:05:03  -6.54  -5.03  -616.732649    2      1      
iter:  28  14:07:31  -5.78  -5.22  -616.732641    2      1      
iter:  29  14:10:00  -7.05  -5.25  -616.732642    2      1      
iter:  30  14:12:29  -7.44  -5.34  -616.732631    2      1      

Converged after 30 iterations.

Dipole moment: (-48.250181, -51.090494, -0.920459) |e|*Ang

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

Kinetic:       +668.299907
Potential:     -827.803389
External:        +0.000000
XC:            -488.600195
Entropy (-ST):   -0.515540
Local:          +31.628815
--------------------------
Free energy:   -616.990401
Extrapolated:  -616.732631

Fermi level: -7.60510

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.77825    0.18880
  0   295     -7.65083    0.13608
  0   296     -7.47600    0.04793
  0   297     -6.45334    0.00000

  1   294     -7.75948    0.36622
  1   295     -7.73245    0.34726
  1   296     -7.53313    0.14554
  1   297     -6.22554    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98121
  1 Ti   -0.00009    0.00523   -3.01688
  2 Ti    0.00009   -0.00123    3.23850
  3 O    -2.33976   -0.00033   -1.01834
  4 O     2.33951   -0.00033   -1.01831
  5 O    -0.00017   -0.00498    0.67329
  6 O    -0.00034    0.00373   -1.94739
  7 Ti    0.00348    0.00261    2.35721
  8 Ti   -0.00209    0.08507   -0.26806
  9 O    -0.65935    0.00311   -0.08210
 10 O     0.65338    0.00998   -0.09343
 11 O    -0.01014    0.02178   -1.24340
 12 O     0.00021    0.00230    0.00440
 13 Ti   -0.00029   -0.00513   -0.01267
 14 Ti   -0.00142   -0.02568    0.02048
 15 O    -0.00229   -0.02181    0.00015
 16 O     0.00708   -0.00973   -0.01098
 17 O     0.01066    0.00396    0.01615
 18 O     0.01267   -0.01209   -0.01438
 19 Ti    0.00386   -0.01073    0.02596
 20 Ti   -0.00421    0.01884   -0.21819
 21 O    -0.04214    0.04166    0.06035
 22 O     0.04150    0.04281    0.04134
 23 O    -0.00898    0.00433   -0.00645
 24 O     0.00002    0.00206    1.98047
 25 Ti    0.00001   -0.00666   -3.00328
 26 Ti    0.00011   -0.00026    3.23688
 27 O    -2.33914    0.00081   -1.01780
 28 O     2.33887    0.00085   -1.01783
 29 O    -0.00083    0.00866    0.68284
 30 O    -0.00033    0.00417   -1.94611
 31 Ti    0.00235    0.01289    2.37881
 32 Ti   -0.00420   -0.02430   -0.25334
 33 O    -0.70144    0.02512   -0.05204
 34 O     0.69796    0.02190   -0.05885
 35 O    -0.01119    0.03595   -1.23846
 36 O     0.00077   -0.01679    0.00526
 37 Ti    0.00185    0.00827   -0.01526
 38 Ti    0.00032   -0.00016    0.00478
 39 O     0.00750   -0.00383    0.00297
 40 O     0.00336   -0.00130    0.00272
 41 O    -0.00256   -0.01855    0.00962
 42 O    -0.00158   -0.00730   -0.01491
 43 Ti    0.00109   -0.00282    0.02084
 44 Ti    0.00428   -0.02655   -0.09839
 45 O    -0.02771   -0.06537    0.03429
 46 O     0.03269   -0.06321    0.03098
 47 O    -0.00012    0.00674   -0.00618
 48 O     0.00006   -0.00051    1.98276
 49 Ti   -0.00014   -0.00080   -3.00977
 50 Ti    0.00012    0.00218    3.23803
 51 O    -2.33865   -0.00035   -1.01758
 52 O     2.33837   -0.00030   -1.01749
 53 O    -0.00136    0.01593    0.69781
 54 O    -0.00039   -0.00041   -1.94692
 55 Ti    0.00563   -0.00947    2.37844
 56 Ti   -0.00522   -0.05422   -0.29924
 57 O    -0.70944    0.02989   -0.04064
 58 O     0.70254    0.02714   -0.05531
 59 O    -0.00855    0.04718   -1.24773
 60 O     0.00583   -0.00913   -0.00182
 61 Ti   -0.00414   -0.01017   -0.01694
 62 Ti   -0.00507    0.00469    0.01900
 63 O    -0.00068   -0.01594    0.00648
 64 O     0.00427    0.00191   -0.00476
 65 O     0.01330   -0.00754    0.00854
 66 O     0.00082    0.00247   -0.03475
 67 Ti    0.00196    0.02433    0.03368
 68 Ti    0.01025   -0.04272    0.02338
 69 O    -0.00718    0.01913   -0.01151
 70 O     0.01079    0.02112   -0.00360
 71 O     0.00228   -0.03234   -0.02272
 72 N     0.01737   -0.33806   -0.15366
 73 N    -0.06423    0.23780    0.27656
 74 O    -0.03497    0.05728    0.09373

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.243596    2.301258   26.122664    ( 0.0000,  0.0000,  0.0000)
  73 N      3.150896    3.249264   26.679426    ( 0.0000,  0.0000,  0.0000)
  74 O      3.259427    4.530731   23.624966    ( 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  15:15:12  -2.47   +inf  -616.727607    4      1      
iter:   2  15:17:40  -2.98  -3.87  -616.729588    3      1      
iter:   3  15:20:06  -3.25  -4.01  -616.730345    3      1      
iter:   4  15:22:36  -3.45  -4.04  -616.730584    2      1      
iter:   5  15:25:04  -3.48  -3.94  -616.727814    3      1      
iter:   6  15:27:33  -2.93  -3.74  -616.731129    4      1      
iter:   7  15:30:01  -3.60  -4.12  -616.731295    3      1      
iter:   8  15:32:30  -3.84  -4.10  -616.731525    2      1      
iter:   9  15:34:58  -4.22  -4.09  -616.731268    2      1      
iter:  10  15:37:26  -3.26  -4.07  -616.733529    3      1      
iter:  11  15:39:56  -4.44  -3.89  -616.731367    3      1      
iter:  12  15:42:24  -4.66  -3.92  -616.731129    2      1      
iter:  13  15:44:52  -4.65  -3.96  -616.730861    2      1      
iter:  14  15:47:20  -4.11  -3.98  -616.730063    3      1      
iter:  15  15:49:48  -4.99  -4.08  -616.731036    3      1      
iter:  16  15:52:18  -4.11  -4.24  -616.730425    3      1      
iter:  17  15:54:46  -3.87  -4.33  -616.730775    2      1      
iter:  18  15:57:15  -4.67  -4.53  -616.731091    3      1      
iter:  19  15:59:43  -5.11  -4.54  -616.730621    3      1      
iter:  20  16:02:12  -5.74  -4.75  -616.730637    2      1      
iter:  21  16:04:40  -6.35  -4.78  -616.730631    2      1      
iter:  22  16:07:09  -5.40  -4.83  -616.730782    3      1      
iter:  23  16:09:38  -5.44  -4.76  -616.730812    2      1      
iter:  24  16:12:07  -5.02  -4.72  -616.730647    3      1      
iter:  25  16:14:36  -5.80  -4.98  -616.730637    2      1      
iter:  26  16:17:04  -5.75  -5.01  -616.730705    3      1      
iter:  27  16:19:33  -6.13  -5.26  -616.730693    2      1      
iter:  28  16:22:02  -7.18  -5.35  -616.730718    2      1      
iter:  29  16:24:21  -6.75  -5.50  -616.730672    2      1      
iter:  30  16:26:39  -7.62  -5.51  -616.730688    2      1      

Converged after 30 iterations.

Dipole moment: (-48.250725, -51.089243, -0.921098) |e|*Ang

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

Kinetic:       +668.159072
Potential:     -827.692798
External:        +0.000000
XC:            -488.572384
Entropy (-ST):   -0.515487
Local:          +31.633165
--------------------------
Free energy:   -616.988432
Extrapolated:  -616.730688

Fermi level: -7.60568

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.77884    0.18880
  0   295     -7.65123    0.13599
  0   296     -7.47650    0.04790
  0   297     -6.45395    0.00000

  1   294     -7.75990    0.36612
  1   295     -7.73299    0.34723
  1   296     -7.53363    0.14546
  1   297     -6.22615    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98111
  1 Ti   -0.00009    0.00522   -3.01724
  2 Ti    0.00009   -0.00124    3.23841
  3 O    -2.33984   -0.00033   -1.01837
  4 O     2.33958   -0.00033   -1.01833
  5 O    -0.00017   -0.00498    0.67318
  6 O    -0.00034    0.00372   -1.94725
  7 Ti    0.00348    0.00254    2.35748
  8 Ti   -0.00209    0.08505   -0.26786
  9 O    -0.65931    0.00310   -0.08211
 10 O     0.65334    0.00997   -0.09343
 11 O    -0.01013    0.02178   -1.24333
 12 O     0.00021    0.00237    0.00434
 13 Ti   -0.00026   -0.00530   -0.01251
 14 Ti   -0.00144   -0.02579    0.02015
 15 O    -0.00232   -0.02168    0.00034
 16 O     0.00710   -0.00959   -0.01080
 17 O     0.01066    0.00394    0.01627
 18 O     0.01267   -0.01204   -0.01431
 19 Ti    0.00393   -0.01134    0.02659
 20 Ti   -0.00429    0.01948   -0.21770
 21 O    -0.04196    0.04175    0.06038
 22 O     0.04123    0.04288    0.04132
 23 O    -0.00904    0.00423   -0.00623
 24 O     0.00002    0.00205    1.98037
 25 Ti    0.00001   -0.00665   -3.00365
 26 Ti    0.00011   -0.00025    3.23680
 27 O    -2.33921    0.00081   -1.01783
 28 O     2.33894    0.00085   -1.01785
 29 O    -0.00083    0.00867    0.68273
 30 O    -0.00033    0.00417   -1.94598
 31 Ti    0.00236    0.01292    2.37906
 32 Ti   -0.00420   -0.02426   -0.25311
 33 O    -0.70141    0.02513   -0.05206
 34 O     0.69793    0.02191   -0.05886
 35 O    -0.01119    0.03595   -1.23835
 36 O     0.00077   -0.01681    0.00511
 37 Ti    0.00182    0.00854   -0.01518
 38 Ti    0.00035    0.00004    0.00474
 39 O     0.00744   -0.00389    0.00316
 40 O     0.00344   -0.00139    0.00291
 41 O    -0.00253   -0.01872    0.00937
 42 O    -0.00155   -0.00755   -0.01499
 43 Ti    0.00100   -0.00205    0.02208
 44 Ti    0.00724   -0.03536   -0.11013
 45 O    -0.02594   -0.06689    0.02983
 46 O     0.03109   -0.06446    0.02856
 47 O     0.00078    0.00686   -0.00605
 48 O     0.00006   -0.00051    1.98267
 49 Ti   -0.00014   -0.00080   -3.01012
 50 Ti    0.00012    0.00217    3.23796
 51 O    -2.33873   -0.00035   -1.01760
 52 O     2.33845   -0.00030   -1.01751
 53 O    -0.00136    0.01593    0.69770
 54 O    -0.00039   -0.00041   -1.94679
 55 Ti    0.00563   -0.00944    2.37872
 56 Ti   -0.00522   -0.05424   -0.29899
 57 O    -0.70940    0.02990   -0.04063
 58 O     0.70250    0.02715   -0.05530
 59 O    -0.00854    0.04718   -1.24761
 60 O     0.00583   -0.00920   -0.00194
 61 Ti   -0.00418   -0.01013   -0.01661
 62 Ti   -0.00508    0.00458    0.01945
 63 O    -0.00069   -0.01604    0.00650
 64 O     0.00430    0.00184   -0.00474
 65 O     0.01331   -0.00753    0.00834
 66 O     0.00080    0.00268   -0.03504
 67 Ti    0.00195    0.02420    0.03428
 68 Ti    0.01007   -0.04346    0.02280
 69 O    -0.00721    0.02030   -0.01059
 70 O     0.01110    0.02220   -0.00055
 71 O     0.00226   -0.03214   -0.02240
 72 N     0.00225   -0.22422   -0.04099
 73 N    -0.02995    0.10919    0.11451
 74 O    -0.03155    0.06997    0.10873

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.232831    2.316954   26.148562    ( 0.0000,  0.0000,  0.0000)
  73 N      3.154433    3.283422   26.678915    ( 0.0000,  0.0000,  0.0000)
  74 O      3.261595    4.526756   23.626519    ( 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  17:02:13  -2.16   +inf  -616.722712    4      1      
iter:   2  17:04:39  -2.66  -3.36  -616.742174    3      1      
iter:   3  17:07:04  -2.94  -3.24  -616.729114    3      1      
iter:   4  17:09:29  -3.17  -3.82  -616.730582    2      1      
iter:   5  17:11:54  -3.30  -3.83  -616.732355    2      1      
iter:   6  17:14:19  -1.96  -3.84  -616.764188    4      1      
iter:   7  17:16:44  -2.88  -3.36  -616.750586    3      1      
iter:   8  17:19:09  -2.95  -3.44  -616.757227    3      1      
iter:   9  17:21:34  -1.93  -3.43  -616.729943    4      1      
iter:  10  17:23:54  -2.85  -3.80  -616.730480    4      1      
iter:  11  17:25:57  -2.21  -4.07  -616.751222    4      1      
iter:  12  17:28:00  -3.31  -3.52  -616.740778    3      1      
iter:  13  17:30:05  -3.96  -3.59  -616.736323    3      1      
iter:  14  17:32:09  -2.94  -3.64  -616.727955    3      1      
iter:  15  17:34:14  -3.74  -3.99  -616.729249    3      1      
iter:  16  17:36:18  -4.25  -4.01  -616.729915    3      1      
iter:  17  17:38:23  -3.19  -4.02  -616.728879    3      1      
iter:  18  17:40:27  -3.81  -4.14  -616.729499    2      1      
iter:  19  17:42:32  -3.65  -4.27  -616.729129    3      1      
iter:  20  17:44:36  -4.65  -4.28  -616.729844    2      1      
iter:  21  17:46:40  -4.29  -4.45  -616.729809    2      1      
iter:  22  17:48:45  -4.18  -4.53  -616.729860    2      1      
iter:  23  17:50:49  -4.65  -4.58  -616.729685    3      1      
iter:  24  17:52:54  -3.99  -4.43  -616.730394    3      1      
iter:  25  17:54:58  -4.92  -4.28  -616.730067    3      1      
iter:  26  17:57:02  -3.83  -4.39  -616.730344    3      1      
iter:  27  17:59:07  -4.35  -4.35  -616.729858    3      1      
iter:  28  18:01:11  -4.24  -4.68  -616.729905    3      1      
iter:  29  18:03:15  -4.59  -4.83  -616.729891    2      1      
iter:  30  18:05:20  -4.71  -4.83  -616.730008    3      1      
iter:  31  18:07:24  -5.95  -4.80  -616.729873    2      1      
iter:  32  18:09:28  -4.96  -4.97  -616.729856    3      1      
iter:  33  18:11:33  -5.29  -5.01  -616.729826    2      1      
iter:  34  18:13:37  -5.08  -4.91  -616.729928    3      1      
iter:  35  18:15:41  -6.17  -5.25  -616.729899    2      1      
iter:  36  18:17:46  -5.99  -5.42  -616.729886    2      1      
iter:  37  18:19:50  -6.17  -5.37  -616.729857    2      1      
iter:  38  18:21:55  -5.65  -5.27  -616.729886    2      1      
iter:  39  18:23:59  -6.26  -5.59  -616.729883    2      1      
iter:  40  18:26:03  -6.43  -5.62  -616.729872    2      1      
iter:  41  18:28:07  -7.55  -5.85  -616.729873    2      1      

Converged after 41 iterations.

Dipole moment: (-48.251374, -51.087668, -0.921954) |e|*Ang

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

Kinetic:       +667.743688
Potential:     -827.365335
External:        +0.000000
XC:            -488.485932
Entropy (-ST):   -0.515665
Local:          +31.635538
--------------------------
Free energy:   -616.987705
Extrapolated:  -616.729873

Fermi level: -7.60649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.77966    0.18881
  0   295     -7.65245    0.13621
  0   296     -7.47755    0.04799
  0   297     -6.45479    0.00000

  1   294     -7.76093    0.36627
  1   295     -7.73402    0.34740
  1   296     -7.53469    0.14570
  1   297     -6.22699    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98114
  1 Ti   -0.00009    0.00523   -3.01718
  2 Ti    0.00009   -0.00123    3.23835
  3 O    -2.33980   -0.00033   -1.01839
  4 O     2.33954   -0.00033   -1.01836
  5 O    -0.00017   -0.00498    0.67325
  6 O    -0.00034    0.00372   -1.94731
  7 Ti    0.00348    0.00262    2.35743
  8 Ti   -0.00208    0.08507   -0.26801
  9 O    -0.65933    0.00310   -0.08213
 10 O     0.65337    0.00998   -0.09345
 11 O    -0.01013    0.02179   -1.24342
 12 O     0.00021    0.00240    0.00453
 13 Ti   -0.00021   -0.00548   -0.01303
 14 Ti   -0.00147   -0.02583    0.01954
 15 O    -0.00223   -0.02149    0.00017
 16 O     0.00701   -0.00940   -0.01100
 17 O     0.01067    0.00412    0.01743
 18 O     0.01265   -0.01161   -0.01369
 19 Ti    0.00395   -0.01191    0.02660
 20 Ti   -0.00432    0.01692   -0.21916
 21 O    -0.04296    0.04198    0.06024
 22 O     0.04213    0.04308    0.04111
 23 O    -0.00921    0.00504   -0.00710
 24 O     0.00002    0.00206    1.98039
 25 Ti    0.00001   -0.00666   -3.00358
 26 Ti    0.00011   -0.00026    3.23673
 27 O    -2.33917    0.00081   -1.01785
 28 O     2.33890    0.00085   -1.01787
 29 O    -0.00083    0.00866    0.68282
 30 O    -0.00033    0.00418   -1.94603
 31 Ti    0.00236    0.01289    2.37903
 32 Ti   -0.00419   -0.02430   -0.25329
 33 O    -0.70144    0.02513   -0.05207
 34 O     0.69796    0.02191   -0.05887
 35 O    -0.01119    0.03594   -1.23847
 36 O     0.00078   -0.01689    0.00541
 37 Ti    0.00180    0.00851   -0.01613
 38 Ti    0.00035    0.00013    0.00460
 39 O     0.00756   -0.00400    0.00296
 40 O     0.00333   -0.00152    0.00271
 41 O    -0.00247   -0.01891    0.01054
 42 O    -0.00156   -0.00787   -0.01467
 43 Ti    0.00095   -0.00246    0.02211
 44 Ti    0.00951   -0.04088   -0.06878
 45 O    -0.02784   -0.06325    0.02781
 46 O     0.03324   -0.06053    0.02854
 47 O     0.00165    0.00665   -0.00621
 48 O     0.00006   -0.00051    1.98269
 49 Ti   -0.00014   -0.00080   -3.01007
 50 Ti    0.00012    0.00218    3.23787
 51 O    -2.33868   -0.00035   -1.01762
 52 O     2.33841   -0.00030   -1.01753
 53 O    -0.00136    0.01593    0.69778
 54 O    -0.00039   -0.00042   -1.94684
 55 Ti    0.00563   -0.00948    2.37866
 56 Ti   -0.00521   -0.05422   -0.29914
 57 O    -0.70943    0.02989   -0.04066
 58 O     0.70253    0.02714   -0.05533
 59 O    -0.00854    0.04719   -1.24776
 60 O     0.00583   -0.00918   -0.00178
 61 Ti   -0.00420   -0.00983   -0.01724
 62 Ti   -0.00511    0.00453    0.01961
 63 O    -0.00054   -0.01612    0.00631
 64 O     0.00417    0.00177   -0.00493
 65 O     0.01333   -0.00754    0.00922
 66 O     0.00076    0.00255   -0.03484
 67 Ti    0.00189    0.02538    0.03408
 68 Ti    0.01005   -0.04112    0.02099
 69 O    -0.01091    0.01610   -0.00765
 70 O     0.01504    0.01777    0.00452
 71 O     0.00217   -0.03241   -0.02341
 72 N     0.02511    0.03098    0.04920
 73 N    -0.01790   -0.03463   -0.00347
 74 O    -0.01551    0.06623    0.06575

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.229626    2.330936   26.163529    ( 0.0000,  0.0000,  0.0000)
  73 N      3.154334    3.302743   26.681474    ( 0.0000,  0.0000,  0.0000)
  74 O      3.262387    4.526816   23.627671    ( 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  19:09:59  -2.68   +inf  -616.732664    4      1      
iter:   2  19:12:04  -3.23  -3.51  -616.726484    3      1      
iter:   3  19:14:07  -3.53  -3.34  -616.730769    3      1      
iter:   4  19:16:11  -3.78  -3.98  -616.730794    2      1      
iter:   5  19:18:15  -3.82  -3.95  -616.730900    2      1      
iter:   6  19:20:20  -2.77  -3.88  -616.732553    3      1      
iter:   7  19:22:25  -3.50  -3.89  -616.732453    2      1      
iter:   8  19:24:30  -3.63  -3.90  -616.732519    3      1      
iter:   9  19:26:34  -3.70  -3.91  -616.733104    2      1      
iter:  10  19:28:39  -4.63  -3.86  -616.732013    3      1      
iter:  11  19:30:44  -3.26  -3.89  -616.729189    3      1      
iter:  12  19:32:49  -4.32  -4.43  -616.729698    3      1      
iter:  13  19:34:53  -4.89  -4.37  -616.729708    2      1      
iter:  14  19:36:58  -4.38  -4.37  -616.730397    3      1      
iter:  15  19:39:03  -3.71  -4.19  -616.729763    3      1      
iter:  16  19:41:07  -4.23  -4.55  -616.729739    2      1      
iter:  17  19:43:12  -5.12  -4.66  -616.729860    3      1      
iter:  18  19:45:17  -5.38  -4.67  -616.729704    3      1      
iter:  19  19:47:22  -4.86  -4.79  -616.729815    2      1      
iter:  20  19:49:26  -5.36  -4.86  -616.729774    2      1      
iter:  21  19:51:31  -4.98  -4.93  -616.729824    2      1      
iter:  22  19:53:35  -5.76  -4.70  -616.729754    2      1      
iter:  23  19:55:40  -5.57  -4.85  -616.729726    2      1      
iter:  24  19:57:45  -4.95  -5.09  -616.729663    2      1      
iter:  25  19:59:50  -6.00  -5.14  -616.729755    2      1      
iter:  26  20:01:54  -5.78  -5.15  -616.729684    2      1      
iter:  27  20:03:59  -6.80  -5.32  -616.729686    2      1      
iter:  28  20:06:02  -5.28  -5.40  -616.729704    3      1      
iter:  29  20:08:06  -5.06  -4.85  -616.729695    3      1      
iter:  30  20:10:09  -5.69  -5.36  -616.729696    2      1      
iter:  31  20:12:12  -5.41  -5.41  -616.729745    1      1      
iter:  32  20:14:17  -6.33  -5.33  -616.729677    2      1      
iter:  33  20:16:20  -6.50  -5.15  -616.729651    2      1      
iter:  34  20:18:24  -5.16  -5.24  -616.729743    2      1      
iter:  35  20:20:27  -5.03  -5.00  -616.729733    3      1      
iter:  36  20:22:31  -5.64  -5.31  -616.729665    2      1      
iter:  37  20:24:34  -5.07  -5.40  -616.729694    2      1      
iter:  38  20:26:37  -6.48  -5.20  -616.729691    2      1      
iter:  39  20:28:40  -5.88  -5.39  -616.729717    2      1      
iter:  40  20:30:44  -6.34  -5.73  -616.729717    2      1      
iter:  41  20:32:47  -6.59  -5.68  -616.729711    2      1      
iter:  42  20:34:50  -6.94  -5.77  -616.729711    2      1      
iter:  43  20:36:53  -8.11  -5.70  -616.729710    2      1      

Converged after 43 iterations.

Dipole moment: (-48.251628, -51.087078, -0.922274) |e|*Ang

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

Kinetic:       +667.885455
Potential:     -827.477179
External:        +0.000000
XC:            -488.514516
Entropy (-ST):   -0.515782
Local:          +31.634422
--------------------------
Free energy:   -616.987601
Extrapolated:  -616.729710

Fermi level: -7.60678

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.77997    0.18881
  0   295     -7.65306    0.13637
  0   296     -7.47801    0.04805
  0   297     -6.45508    0.00000

  1   294     -7.76141    0.36639
  1   295     -7.73445    0.34750
  1   296     -7.53516    0.14587
  1   297     -6.22728    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98106
  1 Ti   -0.00009    0.00523   -3.01723
  2 Ti    0.00009   -0.00123    3.23829
  3 O    -2.33983   -0.00033   -1.01836
  4 O     2.33957   -0.00033   -1.01833
  5 O    -0.00017   -0.00498    0.67338
  6 O    -0.00034    0.00372   -1.94726
  7 Ti    0.00348    0.00262    2.35743
  8 Ti   -0.00208    0.08506   -0.26814
  9 O    -0.65935    0.00311   -0.08210
 10 O     0.65339    0.00998   -0.09342
 11 O    -0.01013    0.02179   -1.24340
 12 O     0.00020    0.00238    0.00476
 13 Ti   -0.00020   -0.00548   -0.01333
 14 Ti   -0.00147   -0.02579    0.01946
 15 O    -0.00217   -0.02150    0.00027
 16 O     0.00695   -0.00942   -0.01090
 17 O     0.01068    0.00426    0.01832
 18 O     0.01264   -0.01150   -0.01341
 19 Ti    0.00394   -0.01205    0.02681
 20 Ti   -0.00433    0.01484   -0.22041
 21 O    -0.04355    0.04201    0.06019
 22 O     0.04269    0.04311    0.04104
 23 O    -0.00926    0.00541   -0.00749
 24 O     0.00002    0.00206    1.98031
 25 Ti    0.00001   -0.00666   -3.00363
 26 Ti    0.00011   -0.00026    3.23667
 27 O    -2.33920    0.00081   -1.01782
 28 O     2.33893    0.00085   -1.01784
 29 O    -0.00083    0.00866    0.68296
 30 O    -0.00033    0.00418   -1.94599
 31 Ti    0.00236    0.01289    2.37903
 32 Ti   -0.00419   -0.02430   -0.25346
 33 O    -0.70146    0.02513   -0.05204
 34 O     0.69797    0.02191   -0.05884
 35 O    -0.01119    0.03594   -1.23845
 36 O     0.00078   -0.01688    0.00575
 37 Ti    0.00178    0.00837   -0.01659
 38 Ti    0.00035    0.00013    0.00464
 39 O     0.00769   -0.00401    0.00308
 40 O     0.00321   -0.00154    0.00283
 41 O    -0.00245   -0.01891    0.01155
 42 O    -0.00158   -0.00789   -0.01425
 43 Ti    0.00091   -0.00293    0.02207
 44 Ti    0.01037   -0.04032   -0.03754
 45 O    -0.03013   -0.05995    0.02857
 46 O     0.03562   -0.05714    0.03001
 47 O     0.00196    0.00669   -0.00624
 48 O     0.00006   -0.00051    1.98261
 49 Ti   -0.00014   -0.00080   -3.01012
 50 Ti    0.00012    0.00218    3.23782
 51 O    -2.33871   -0.00035   -1.01759
 52 O     2.33843   -0.00030   -1.01750
 53 O    -0.00136    0.01593    0.69790
 54 O    -0.00039   -0.00042   -1.94680
 55 Ti    0.00563   -0.00948    2.37866
 56 Ti   -0.00521   -0.05421   -0.29928
 57 O    -0.70944    0.02989   -0.04063
 58 O     0.70254    0.02714   -0.05530
 59 O    -0.00854    0.04719   -1.24773
 60 O     0.00583   -0.00917   -0.00155
 61 Ti   -0.00422   -0.00969   -0.01769
 62 Ti   -0.00512    0.00449    0.01951
 63 O    -0.00041   -0.01610    0.00642
 64 O     0.00405    0.00180   -0.00481
 65 O     0.01334   -0.00767    0.01007
 66 O     0.00075    0.00243   -0.03451
 67 Ti    0.00187    0.02605    0.03416
 68 Ti    0.01005   -0.03912    0.02009
 69 O    -0.01331    0.01265   -0.00695
 70 O     0.01752    0.01421    0.00597
 71 O     0.00214   -0.03283   -0.02380
 72 N     0.01198   -0.10178   -0.06610
 73 N    -0.03658    0.13562    0.14719
 74 O    -0.01503    0.06276    0.03366

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.221564    2.354664   26.191311    ( 0.0000,  0.0000,  0.0000)
  73 N      3.155008    3.339061   26.685954    ( 0.0000,  0.0000,  0.0000)
  74 O      3.263316    4.527598   23.630806    ( 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  20:43:31  -2.15   +inf  -616.726555    4      1      
iter:   2  20:45:34  -2.70  -3.76  -616.731724    3      1      
iter:   3  20:47:37  -2.99  -3.83  -616.733717    2      1      
iter:   4  20:49:41  -3.23  -3.82  -616.732108    3      1      
iter:   5  20:51:44  -3.43  -3.59  -616.736304    3      1      
iter:   6  20:53:47  -3.39  -3.64  -616.735307    3      1      
iter:   7  20:55:50  -3.47  -3.77  -616.734934    3      1      
iter:   8  20:57:53  -3.97  -3.79  -616.732049    3      1      
iter:   9  20:59:57  -2.69  -3.57  -616.747492    4      1      
iter:  10  21:02:00  -2.60  -3.48  -616.727913    4      1      
iter:  11  21:04:03  -2.76  -3.89  -616.728140    3      1      
iter:  12  21:06:07  -3.28  -3.91  -616.729636    3      1      
iter:  13  21:08:10  -2.04  -3.95  -616.742899    3      1      
iter:  14  21:10:13  -3.14  -3.67  -616.739660    3      1      
iter:  15  21:12:16  -2.73  -3.68  -616.746057    3      1      
iter:  16  21:14:19  -4.06  -3.59  -616.737728    3      1      
iter:  17  21:16:22  -4.07  -3.67  -616.735088    3      1      
iter:  18  21:18:26  -3.63  -3.70  -616.732999    3      1      
iter:  19  21:20:29  -3.91  -3.81  -616.738009    3      1      
iter:  20  21:22:32  -4.94  -3.64  -616.737201    3      1      
iter:  21  21:24:35  -2.92  -3.67  -616.731261    3      1      
iter:  22  21:26:38  -3.58  -4.15  -616.730989    2      1      
iter:  23  21:28:41  -4.15  -4.36  -616.731369    3      1      
iter:  24  21:30:44  -4.66  -4.49  -616.731030    2      1      
iter:  25  21:32:47  -5.19  -4.47  -616.731180    2      1      
iter:  26  21:34:51  -5.52  -4.64  -616.731161    2      1      
iter:  27  21:36:55  -5.41  -4.66  -616.731453    3      1      
iter:  28  21:39:00  -5.80  -4.70  -616.731373    2      1      
iter:  29  21:41:05  -6.08  -4.86  -616.731288    2      1      
iter:  30  21:43:09  -6.54  -5.03  -616.731313    2      1      
iter:  31  21:45:14  -6.44  -5.03  -616.731164    2      1      
iter:  32  21:47:18  -6.95  -5.01  -616.731353    2      1      
iter:  33  21:49:23  -6.77  -5.16  -616.731261    2      1      
iter:  34  21:51:28  -7.12  -5.41  -616.731277    2      1      
iter:  35  21:53:32  -7.29  -5.42  -616.731228    2      1      
iter:  36  21:55:36  -7.69  -5.42  -616.731275    2      1      

Converged after 36 iterations.

Dipole moment: (-48.251987, -51.086344, -0.923096) |e|*Ang

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

Kinetic:       +667.645905
Potential:     -827.279761
External:        +0.000000
XC:            -488.467560
Entropy (-ST):   -0.516140
Local:          +31.628211
--------------------------
Free energy:   -616.989345
Extrapolated:  -616.731275

Fermi level: -7.60757

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.78076    0.18881
  0   295     -7.65471    0.13683
  0   296     -7.47929    0.04824
  0   297     -6.45587    0.00000

  1   294     -7.76273    0.36673
  1   295     -7.73561    0.34779
  1   296     -7.53646    0.14638
  1   297     -6.22807    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98114
  1 Ti   -0.00009    0.00523   -3.01742
  2 Ti    0.00009   -0.00124    3.23815
  3 O    -2.33983   -0.00033   -1.01841
  4 O     2.33957   -0.00033   -1.01838
  5 O    -0.00017   -0.00498    0.67348
  6 O    -0.00034    0.00372   -1.94720
  7 Ti    0.00348    0.00264    2.35749
  8 Ti   -0.00208    0.08503   -0.26833
  9 O    -0.65942    0.00311   -0.08205
 10 O     0.65345    0.00998   -0.09337
 11 O    -0.01013    0.02179   -1.24337
 12 O     0.00020    0.00234    0.00529
 13 Ti   -0.00019   -0.00548   -0.01431
 14 Ti   -0.00148   -0.02572    0.01902
 15 O    -0.00199   -0.02153    0.00029
 16 O     0.00677   -0.00944   -0.01089
 17 O     0.01068    0.00457    0.02038
 18 O     0.01264   -0.01101   -0.01249
 19 Ti    0.00397   -0.01214    0.02737
 20 Ti   -0.00439    0.00928   -0.22343
 21 O    -0.04522    0.04206    0.05965
 22 O     0.04433    0.04319    0.04043
 23 O    -0.00939    0.00655   -0.00921
 24 O     0.00002    0.00206    1.98039
 25 Ti    0.00001   -0.00666   -3.00384
 26 Ti    0.00011   -0.00026    3.23652
 27 O    -2.33920    0.00081   -1.01787
 28 O     2.33893    0.00085   -1.01790
 29 O    -0.00083    0.00866    0.68309
 30 O    -0.00033    0.00418   -1.94593
 31 Ti    0.00236    0.01284    2.37908
 32 Ti   -0.00419   -0.02431   -0.25374
 33 O    -0.70152    0.02514   -0.05199
 34 O     0.69804    0.02192   -0.05879
 35 O    -0.01120    0.03594   -1.23846
 36 O     0.00077   -0.01688    0.00655
 37 Ti    0.00176    0.00803   -0.01799
 38 Ti    0.00035    0.00013    0.00459
 39 O     0.00798   -0.00406    0.00311
 40 O     0.00293   -0.00158    0.00286
 41 O    -0.00243   -0.01887    0.01418
 42 O    -0.00157   -0.00788   -0.01325
 43 Ti    0.00093   -0.00402    0.02230
 44 Ti    0.01155   -0.03804    0.04448
 45 O    -0.03591   -0.05165    0.03145
 46 O     0.04151   -0.04871    0.03373
 47 O     0.00235    0.00663   -0.00672
 48 O     0.00006   -0.00051    1.98270
 49 Ti   -0.00014   -0.00080   -3.01033
 50 Ti    0.00012    0.00218    3.23767
 51 O    -2.33871   -0.00035   -1.01765
 52 O     2.33843   -0.00030   -1.01756
 53 O    -0.00136    0.01593    0.69800
 54 O    -0.00039   -0.00042   -1.94674
 55 Ti    0.00563   -0.00946    2.37871
 56 Ti   -0.00521   -0.05418   -0.29948
 57 O    -0.70951    0.02988   -0.04059
 58 O     0.70261    0.02713   -0.05525
 59 O    -0.00854    0.04720   -1.24771
 60 O     0.00583   -0.00914   -0.00100
 61 Ti   -0.00424   -0.00936   -0.01908
 62 Ti   -0.00513    0.00444    0.01903
 63 O    -0.00014   -0.01605    0.00647
 64 O     0.00379    0.00186   -0.00476
 65 O     0.01334   -0.00794    0.01214
 66 O     0.00075    0.00185   -0.03345
 67 Ti    0.00188    0.02738    0.03455
 68 Ti    0.01005   -0.03388    0.01781
 69 O    -0.01914    0.00405   -0.00494
 70 O     0.02343    0.00541    0.00890
 71 O     0.00209   -0.03403   -0.02567
 72 N     0.05177   -0.03953   -0.06048
 73 N    -0.03105    0.10992    0.09499
 74 O    -0.01563    0.05843   -0.05782

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.220165    2.376944   26.204904    ( 0.0000,  0.0000,  0.0000)
  73 N      3.152821    3.363020   26.694341    ( 0.0000,  0.0000,  0.0000)
  74 O      3.265060    4.526296   23.624165    ( 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  22:37:48  -2.48   +inf  -616.781102    4      1      
iter:   2  22:39:51  -2.97  -2.90  -616.786320    4      1      
iter:   3  22:41:54  -3.37  -2.71  -616.749011    3      1      
iter:   4  22:43:58  -3.77  -3.31  -616.736848    3      1      
iter:   5  22:46:01  -3.80  -3.63  -616.739847    3      1      
iter:   6  22:48:04  -3.73  -3.49  -616.729821    3      1      
iter:   7  22:50:07  -3.49  -3.62  -616.739196    4      1      
iter:   8  22:52:10  -3.18  -3.57  -616.733687    3      1      
iter:   9  22:54:13  -4.41  -3.97  -616.731762    3      1      
iter:  10  22:56:17  -3.73  -4.13  -616.734112    3      1      
iter:  11  22:58:20  -4.65  -3.99  -616.732436    3      1      
iter:  12  23:00:24  -4.48  -4.35  -616.733027    2      1      
iter:  13  23:02:27  -5.13  -4.11  -616.732179    3      1      
iter:  14  23:04:30  -4.44  -4.30  -616.732341    3      1      
iter:  15  23:06:34  -4.16  -4.43  -616.732083    2      1      
iter:  16  23:08:37  -5.59  -4.41  -616.732340    2      1      
iter:  17  23:10:41  -6.12  -4.68  -616.732438    2      1      
iter:  18  23:12:44  -5.27  -4.84  -616.732544    2      1      
iter:  19  23:14:48  -6.15  -4.91  -616.732456    2      1      
iter:  20  23:16:51  -6.65  -5.01  -616.732504    2      1      
iter:  21  23:18:54  -6.40  -5.01  -616.732488    2      1      
iter:  22  23:20:57  -6.94  -5.05  -616.732503    2      1      
iter:  23  23:23:01  -7.24  -5.04  -616.732502    2      1      
iter:  24  23:25:04  -7.04  -5.03  -616.732455    2      1      
iter:  25  23:27:07  -6.76  -5.12  -616.732513    2      1      
iter:  26  23:29:11  -6.56  -5.10  -616.732474    2      1      
iter:  27  23:31:14  -6.74  -5.19  -616.732488    2      1      
iter:  28  23:33:17  -6.55  -5.17  -616.732530    2      1      
iter:  29  23:35:21  -7.40  -5.09  -616.732553    2      1      

Converged after 29 iterations.

Dipole moment: (-48.252075, -51.086668, -0.923959) |e|*Ang

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

Kinetic:       +668.283322
Potential:     -827.776004
External:        +0.000000
XC:            -488.601920
Entropy (-ST):   -0.515255
Local:          +31.619677
--------------------------
Free energy:   -616.990180
Extrapolated:  -616.732553

Fermi level: -7.60812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.78153    0.18888
  0   295     -7.65334    0.13581
  0   296     -7.47874    0.04783
  0   297     -6.45661    0.00000

  1   294     -7.76214    0.36600
  1   295     -7.73527    0.34711
  1   296     -7.53585    0.14525
  1   297     -6.22881    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00067    1.98183
  1 Ti   -0.00009    0.00523   -3.01667
  2 Ti    0.00009   -0.00124    3.23815
  3 O    -2.33991   -0.00033   -1.01822
  4 O     2.33965   -0.00033   -1.01818
  5 O    -0.00017   -0.00499    0.67361
  6 O    -0.00034    0.00371   -1.94724
  7 Ti    0.00347    0.00263    2.35796
  8 Ti   -0.00208    0.08508   -0.26737
  9 O    -0.65923    0.00311   -0.08208
 10 O     0.65327    0.00999   -0.09340
 11 O    -0.01013    0.02177   -1.24335
 12 O     0.00021    0.00241    0.00431
 13 Ti   -0.00015   -0.00555   -0.01215
 14 Ti   -0.00149   -0.02590    0.02003
 15 O    -0.00235   -0.02147    0.00033
 16 O     0.00712   -0.00939   -0.01087
 17 O     0.01069    0.00397    0.01579
 18 O     0.01262   -0.01189   -0.01480
 19 Ti    0.00394   -0.01200    0.02642
 20 Ti   -0.00439    0.02141   -0.21779
 21 O    -0.04211    0.04218    0.06161
 22 O     0.04113    0.04322    0.04243
 23 O    -0.00939    0.00399   -0.00564
 24 O     0.00002    0.00205    1.98111
 25 Ti    0.00001   -0.00666   -3.00306
 26 Ti    0.00011   -0.00026    3.23653
 27 O    -2.33928    0.00081   -1.01768
 28 O     2.33900    0.00085   -1.01770
 29 O    -0.00083    0.00866    0.68315
 30 O    -0.00032    0.00417   -1.94596
 31 Ti    0.00236    0.01286    2.37955
 32 Ti   -0.00419   -0.02430   -0.25256
 33 O    -0.70135    0.02511   -0.05201
 34 O     0.69787    0.02189   -0.05882
 35 O    -0.01120    0.03593   -1.23842
 36 O     0.00078   -0.01688    0.00501
 37 Ti    0.00177    0.00893   -0.01487
 38 Ti    0.00036    0.00017    0.00498
 39 O     0.00735   -0.00394    0.00317
 40 O     0.00356   -0.00148    0.00293
 41 O    -0.00236   -0.01895    0.00814
 42 O    -0.00161   -0.00784   -0.01554
 43 Ti    0.00077   -0.00196    0.02197
 44 Ti    0.01355   -0.04247   -0.12992
 45 O    -0.02344   -0.06995    0.02487
 46 O     0.02929   -0.06693    0.02881
 47 O     0.00290    0.00663   -0.00633
 48 O     0.00006   -0.00052    1.98338
 49 Ti   -0.00014   -0.00080   -3.00955
 50 Ti    0.00012    0.00218    3.23767
 51 O    -2.33879   -0.00035   -1.01745
 52 O     2.33851   -0.00030   -1.01736
 53 O    -0.00136    0.01594    0.69812
 54 O    -0.00039   -0.00040   -1.94678
 55 Ti    0.00563   -0.00947    2.37919
 56 Ti   -0.00521   -0.05423   -0.29849
 57 O    -0.70935    0.02991   -0.04061
 58 O     0.70244    0.02716   -0.05528
 59 O    -0.00854    0.04720   -1.24768
 60 O     0.00583   -0.00916   -0.00202
 61 Ti   -0.00424   -0.01017   -0.01594
 62 Ti   -0.00514    0.00451    0.02018
 63 O    -0.00075   -0.01618    0.00649
 64 O     0.00440    0.00174   -0.00474
 65 O     0.01336   -0.00741    0.00749
 66 O     0.00072    0.00292   -0.03593
 67 Ti    0.00175    0.02481    0.03364
 68 Ti    0.00989   -0.04553    0.02286
 69 O    -0.00629    0.02258   -0.01053
 70 O     0.01082    0.02425    0.00489
 71 O     0.00207   -0.03129   -0.02180
 72 N     0.02748   -0.17718   -0.09721
 73 N    -0.04542    0.21824    0.14637
 74 O    -0.01329    0.05101    0.13480

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 N                
                                  
            O     O               
          O         Ti            
           Ti   O Ti  O           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      3.215046    2.396930   26.225300    ( 0.0000,  0.0000,  0.0000)
  73 N      3.152138    3.391233   26.699411    ( 0.0000,  0.0000,  0.0000)
  74 O      3.265359    4.527883   23.625078    ( 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  00:32:08  -2.36   +inf  -616.727322    3      1      
iter:   2  00:34:11  -2.93  -3.61  -616.740288    3      1      
iter:   3  00:36:15  -3.24  -3.43  -616.733250    3      1      
iter:   4  00:38:18  -3.36  -3.91  -616.734337    2      1      
iter:   5  00:40:21  -3.24  -3.81  -616.732323    3      1      
iter:   6  00:42:24  -3.28  -3.95  -616.732660    2      1      
iter:   7  00:44:28  -3.34  -4.08  -616.732237    3      1      
iter:   8  00:46:31  -3.89  -4.23  -616.731808    2      1      
iter:   9  00:48:34  -4.27  -4.30  -616.731560    2      1      
iter:  10  00:50:37  -4.76  -4.19  -616.731750    3      1      
iter:  11  00:52:41  -4.95  -4.38  -616.731399    2      1      
iter:  12  00:54:44  -4.63  -4.25  -616.732050    3      1      
iter:  13  00:56:48  -4.92  -4.47  -616.732085    2      1      
iter:  14  00:58:51  -4.56  -4.43  -616.732031    3      1      
iter:  15  01:00:54  -4.64  -4.59  -616.731888    2      1      
iter:  16  01:02:57  -4.57  -4.71  -616.731826    2      1      
iter:  17  01:05:00  -5.37  -4.86  -616.731846    2      1      
iter:  18  01:07:04  -5.73  -5.02  -616.731861    2      1      
iter:  19  01:09:07  -6.01  -5.14  -616.731893    2      1      
iter:  20  01:11:11  -6.11  -5.27  -616.731905    2      1      
iter:  21  01:13:15  -6.37  -5.24  -616.731940    2      1      
iter:  22  01:15:18  -6.08  -5.21  -616.731826    2      1      
iter:  23  01:17:22  -6.46  -5.00  -616.731948    2      1      
iter:  24  01:19:25  -7.07  -5.00  -616.731986    2      1      
iter:  25  01:21:28  -6.24  -4.97  -616.731934    2      1      
iter:  26  01:23:31  -7.24  -5.18  -616.731889    2      1      
iter:  27  01:25:34  -6.02  -5.20  -616.731924    2      1      
iter:  28  01:27:37  -6.77  -5.26  -616.731914    2      1      
iter:  29  01:29:41  -6.36  -5.48  -616.731916    2      1      
iter:  30  01:31:44  -6.37  -5.48  -616.731886    2      1      
iter:  31  01:33:47  -6.87  -5.49  -616.731935    2      1      
iter:  32  01:35:50  -6.98  -5.41  -616.731880    2      1      
iter:  33  01:37:53  -7.10  -5.70  -616.731878    2      1      
iter:  34  01:39:56  -7.97  -5.66  -616.731888    2      1      

Converged after 34 iterations.

Dipole moment: (-48.252209, -51.086211, -0.924377) |e|*Ang

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

Kinetic:       +668.153247
Potential:     -827.673385
External:        +0.000000
XC:            -488.573954
Entropy (-ST):   -0.515530
Local:          +31.619969
--------------------------
Free energy:   -616.989653
Extrapolated:  -616.731888

Fermi level: -7.60877

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.78190    0.18880
  0   295     -7.65433    0.13600
  0   296     -7.47961    0.04791
  0   297     -6.45700    0.00000

  1   294     -7.76297    0.36612
  1   295     -7.73612    0.34727
  1   296     -7.53674    0.14548
  1   297     -6.22920    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98104
  1 Ti   -0.00009    0.00523   -3.01713
  2 Ti    0.00009   -0.00124    3.23829
  3 O    -2.33979   -0.00033   -1.01835
  4 O     2.33953   -0.00033   -1.01832
  5 O    -0.00017   -0.00498    0.67324
  6 O    -0.00034    0.00372   -1.94729
  7 Ti    0.00347    0.00262    2.35736
  8 Ti   -0.00208    0.08507   -0.26795
  9 O    -0.65931    0.00311   -0.08215
 10 O     0.65334    0.00998   -0.09347
 11 O    -0.01013    0.02178   -1.24339
 12 O     0.00021    0.00237    0.00433
 13 Ti   -0.00014   -0.00548   -0.01278
 14 Ti   -0.00150   -0.02581    0.01976
 15 O    -0.00229   -0.02154    0.00015
 16 O     0.00706   -0.00945   -0.01106
 17 O     0.01070    0.00397    0.01665
 18 O     0.01261   -0.01190   -0.01430
 19 Ti    0.00396   -0.01178    0.02624
 20 Ti   -0.00442    0.02016   -0.21990
 21 O    -0.04252    0.04215    0.06093
 22 O     0.04153    0.04319    0.04171
 23 O    -0.00944    0.00421   -0.00711
 24 O     0.00002    0.00206    1.98029
 25 Ti    0.00001   -0.00666   -3.00352
 26 Ti    0.00011   -0.00026    3.23667
 27 O    -2.33916    0.00081   -1.01781
 28 O     2.33889    0.00085   -1.01784
 29 O    -0.00083    0.00866    0.68279
 30 O    -0.00033    0.00418   -1.94602
 31 Ti    0.00236    0.01288    2.37895
 32 Ti   -0.00419   -0.02430   -0.25319
 33 O    -0.70141    0.02513   -0.05209
 34 O     0.69793    0.02190   -0.05889
 35 O    -0.01120    0.03594   -1.23845
 36 O     0.00078   -0.01687    0.00509
 37 Ti    0.00176    0.00871   -0.01552
 38 Ti    0.00036    0.00010    0.00461
 39 O     0.00746   -0.00394    0.00296
 40 O     0.00345   -0.00149    0.00272
 41 O    -0.00237   -0.01888    0.00932
 42 O    -0.00160   -0.00781   -0.01510
 43 Ti    0.00081   -0.00186    0.02216
 44 Ti    0.01368   -0.03927   -0.10682
 45 O    -0.02525   -0.06773    0.02539
 46 O     0.03115   -0.06461    0.02958
 47 O     0.00309    0.00677   -0.00658
 48 O     0.00006   -0.00051    1.98259
 49 Ti   -0.00014   -0.00080   -3.01001
 50 Ti    0.00012    0.00218    3.23782
 51 O    -2.33868   -0.00035   -1.01759
 52 O     2.33840   -0.00030   -1.01750
 53 O    -0.00136    0.01593    0.69777
 54 O    -0.00039   -0.00042   -1.94683
 55 Ti    0.00563   -0.00947    2.37858
 56 Ti   -0.00521   -0.05422   -0.29908
 57 O    -0.70940    0.02990   -0.04069
 58 O     0.70250    0.02715   -0.05535
 59 O    -0.00854    0.04719   -1.24773
 60 O     0.00583   -0.00915   -0.00197
 61 Ti   -0.00424   -0.01005   -0.01668
 62 Ti   -0.00514    0.00453    0.01960
 63 O    -0.00064   -0.01612    0.00629
 64 O     0.00430    0.00180   -0.00494
 65 O     0.01336   -0.00744    0.00839
 66 O     0.00070    0.00283   -0.03534
 67 Ti    0.00179    0.02454    0.03422
 68 Ti    0.00989   -0.04435    0.02183
 69 O    -0.00775    0.02046   -0.01164
 70 O     0.01233    0.02201    0.00408
 71 O     0.00206   -0.03181   -0.02316
 72 N     0.02108   -0.12382   -0.06583
 73 N    -0.02307    0.08879    0.08100
 74 O    -0.01827    0.04989    0.10486

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 N                
                                  
            O     O               
          O         Ti            
           Ti   O Ti  O           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      3.207493    2.416276   26.250651    ( 0.0000,  0.0000,  0.0000)
  73 N      3.152642    3.424130   26.702259    ( 0.0000,  0.0000,  0.0000)
  74 O      3.265331    4.530088   23.628867    ( 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  02:20:32  -2.18   +inf  -616.730349    4      1      
iter:   2  02:22:36  -2.71  -3.15  -616.766712    3      1      
iter:   3  02:24:41  -3.02  -3.02  -616.732097    4      1      
iter:   4  02:26:46  -3.27  -3.76  -616.732646    3      1      
iter:   5  02:28:50  -3.44  -3.79  -616.732971    2      1      
iter:   6  02:30:55  -2.41  -3.75  -616.729206    4      1      
iter:   7  02:33:00  -3.35  -3.40  -616.732265    3      1      
iter:   8  02:35:04  -3.79  -3.82  -616.730126    3      1      
iter:   9  02:37:09  -4.14  -4.00  -616.730365    2      1      
iter:  10  02:39:13  -4.39  -4.06  -616.730563    2      1      
iter:  11  02:41:18  -4.66  -4.09  -616.730201    3      1      
iter:  12  02:43:22  -3.71  -4.05  -616.731894    3      1      
iter:  13  02:45:26  -4.48  -3.87  -616.732384    3      1      
iter:  14  02:47:29  -4.83  -3.96  -616.732154    2      1      
iter:  15  02:49:32  -3.88  -3.94  -616.730107    3      1      
iter:  16  02:51:35  -3.73  -3.97  -616.733585    3      1      
iter:  17  02:53:38  -2.97  -3.90  -616.730796    3      1      
iter:  18  02:55:42  -3.87  -4.09  -616.730359    3      1      
iter:  19  02:57:45  -4.40  -4.21  -616.730364    3      1      
iter:  20  02:59:47  -5.16  -4.42  -616.730592    3      1      
iter:  21  03:01:50  -5.43  -4.62  -616.730420    2      1      
iter:  22  03:03:53  -5.43  -4.63  -616.730705    2      1      
iter:  23  03:05:56  -5.41  -4.65  -616.730597    2      1      
iter:  24  03:07:59  -5.60  -4.78  -616.730618    2      1      
iter:  25  03:10:03  -6.30  -4.79  -616.730643    2      1      
iter:  26  03:12:06  -5.33  -4.80  -616.730667    2      1      
iter:  27  03:14:09  -6.13  -4.84  -616.730578    2      1      
iter:  28  03:16:12  -5.82  -4.89  -616.730575    2      1      
iter:  29  03:18:15  -5.82  -5.05  -616.730507    2      1      
iter:  30  03:20:18  -7.16  -5.13  -616.730601    2      1      
iter:  31  03:22:21  -6.03  -5.26  -616.730571    2      1      
iter:  32  03:24:24  -7.19  -5.51  -616.730592    2      1      
iter:  33  03:26:27  -6.88  -5.57  -616.730553    2      1      
iter:  34  03:28:30  -7.64  -5.47  -616.730581    2      1      

Converged after 34 iterations.

Dipole moment: (-48.252367, -51.085585, -0.924830) |e|*Ang

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

Kinetic:       +667.472510
Potential:     -827.137109
External:        +0.000000
XC:            -488.432410
Entropy (-ST):   -0.515934
Local:          +31.624396
--------------------------
Free energy:   -616.988549
Extrapolated:  -616.730581

Fermi level: -7.60912

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.78230    0.18881
  0   295     -7.65573    0.13654
  0   296     -7.48056    0.04813
  0   297     -6.45738    0.00000

  1   294     -7.76397    0.36653
  1   295     -7.73692    0.34760
  1   296     -7.53771    0.14608
  1   297     -6.22958    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98138
  1 Ti   -0.00009    0.00523   -3.01719
  2 Ti    0.00009   -0.00123    3.23822
  3 O    -2.33979   -0.00033   -1.01832
  4 O     2.33953   -0.00033   -1.01829
  5 O    -0.00017   -0.00498    0.67334
  6 O    -0.00034    0.00373   -1.94727
  7 Ti    0.00347    0.00261    2.35739
  8 Ti   -0.00208    0.08505   -0.26827
  9 O    -0.65944    0.00311   -0.08220
 10 O     0.65347    0.00998   -0.09352
 11 O    -0.01013    0.02178   -1.24349
 12 O     0.00020    0.00234    0.00495
 13 Ti   -0.00015   -0.00539   -0.01381
 14 Ti   -0.00150   -0.02582    0.01963
 15 O    -0.00203   -0.02163    0.00042
 16 O     0.00681   -0.00954   -0.01079
 17 O     0.01070    0.00429    0.01932
 18 O     0.01262   -0.01140   -0.01308
 19 Ti    0.00401   -0.01167    0.02678
 20 Ti   -0.00446    0.01322   -0.22371
 21 O    -0.04444    0.04222    0.06038
 22 O     0.04347    0.04329    0.04112
 23 O    -0.00949    0.00549   -0.00869
 24 O     0.00002    0.00206    1.98063
 25 Ti    0.00001   -0.00666   -3.00360
 26 Ti    0.00011   -0.00026    3.23660
 27 O    -2.33916    0.00081   -1.01777
 28 O     2.33889    0.00085   -1.01780
 29 O    -0.00083    0.00866    0.68295
 30 O    -0.00033    0.00418   -1.94599
 31 Ti    0.00236    0.01291    2.37898
 32 Ti   -0.00419   -0.02430   -0.25363
 33 O    -0.70154    0.02514   -0.05213
 34 O     0.69805    0.02192   -0.05893
 35 O    -0.01120    0.03594   -1.23853
 36 O     0.00078   -0.01685    0.00602
 37 Ti    0.00174    0.00812   -0.01719
 38 Ti    0.00036    0.00002    0.00447
 39 O     0.00788   -0.00395    0.00317
 40 O     0.00304   -0.00149    0.00292
 41 O    -0.00238   -0.01875    0.01246
 42 O    -0.00160   -0.00777   -0.01393
 43 Ti    0.00087   -0.00396    0.02201
 44 Ti    0.01378   -0.03418   -0.00840
 45 O    -0.03273   -0.05753    0.03046
 46 O     0.03862   -0.05436    0.03458
 47 O     0.00308    0.00669   -0.00745
 48 O     0.00006   -0.00051    1.98293
 49 Ti   -0.00014   -0.00080   -3.01008
 50 Ti    0.00012    0.00217    3.23775
 51 O    -2.33867   -0.00035   -1.01755
 52 O     2.33840   -0.00030   -1.01746
 53 O    -0.00136    0.01593    0.69787
 54 O    -0.00039   -0.00042   -1.94680
 55 Ti    0.00563   -0.00949    2.37861
 56 Ti   -0.00521   -0.05420   -0.29943
 57 O    -0.70953    0.02988   -0.04073
 58 O     0.70263    0.02713   -0.05540
 59 O    -0.00854    0.04719   -1.24781
 60 O     0.00583   -0.00915   -0.00133
 61 Ti   -0.00426   -0.00962   -0.01845
 62 Ti   -0.00515    0.00464    0.01910
 63 O    -0.00024   -0.01605    0.00654
 64 O     0.00391    0.00187   -0.00469
 65 O     0.01336   -0.00774    0.01111
 66 O     0.00071    0.00217   -0.03387
 67 Ti    0.00183    0.02674    0.03447
 68 Ti    0.00992   -0.03768    0.01925
 69 O    -0.01487    0.00991   -0.00898
 70 O     0.01943    0.01125    0.00672
 71 O     0.00204   -0.03325   -0.02494
 72 N     0.00474    0.16388    0.07795
 73 N    -0.01510   -0.18220   -0.05336
 74 O    -0.02177    0.04835   -0.00031

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 N                
                                  
            O     O               
          O         Ti            
           Ti   O Ti  O           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      3.205987    2.431088   26.258866    ( 0.0000,  0.0000,  0.0000)
  73 N      3.151642    3.439501   26.707959    ( 0.0000,  0.0000,  0.0000)
  74 O      3.265691    4.530820   23.626608    ( 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  04:09:15  -2.84   +inf  -616.739813    3      1      
iter:   2  04:11:20  -3.43  -3.30  -616.730318    3      1      
iter:   3  04:13:24  -3.79  -3.08  -616.733309    3      1      
iter:   4  04:15:29  -4.15  -3.82  -616.730990    3      1      
iter:   5  04:17:34  -4.00  -4.04  -616.731769    2      1      
iter:   6  04:19:38  -3.33  -3.92  -616.728888    3      1      
iter:   7  04:21:43  -3.95  -4.05  -616.730721    3      1      
iter:   8  04:23:48  -4.22  -4.22  -616.730371    2      1      
iter:   9  04:25:53  -4.90  -4.28  -616.730080    2      1      
iter:  10  04:27:57  -4.93  -4.48  -616.730050    3      1      
iter:  11  04:30:02  -5.65  -4.53  -616.730100    3      1      
iter:  12  04:32:07  -4.12  -4.51  -616.729361    2      1      
iter:  13  04:34:12  -5.27  -4.42  -616.730038    2      1      
iter:  14  04:36:17  -5.47  -4.78  -616.729800    2      1      
iter:  15  04:38:22  -5.87  -5.01  -616.729840    2      1      
iter:  16  04:40:27  -5.95  -5.07  -616.729814    2      1      
iter:  17  04:42:31  -6.09  -5.27  -616.729863    2      1      
iter:  18  04:44:36  -6.31  -5.32  -616.729849    2      1      
iter:  19  04:46:39  -6.97  -5.45  -616.729840    2      1      
iter:  20  04:48:42  -7.67  -5.54  -616.729805    2      1      

Converged after 20 iterations.

Dipole moment: (-48.252366, -51.085841, -0.925342) |e|*Ang

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

Kinetic:       +667.736965
Potential:     -827.350454
External:        +0.000000
XC:            -488.485788
Entropy (-ST):   -0.515742
Local:          +31.627344
--------------------------
Free energy:   -616.987676
Extrapolated:  -616.729805

Fermi level: -7.60974

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.78280    0.18878
  0   295     -7.65574    0.13623
  0   296     -7.48084    0.04801
  0   297     -6.45796    0.00000

  1   294     -7.76422    0.36630
  1   295     -7.73728    0.34741
  1   296     -7.53798    0.14574
  1   297     -6.23016    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98062
  1 Ti   -0.00009    0.00523   -3.01746
  2 Ti    0.00009   -0.00124    3.23794
  3 O    -2.33973   -0.00033   -1.01854
  4 O     2.33947   -0.00033   -1.01850
  5 O    -0.00017   -0.00498    0.67326
  6 O    -0.00034    0.00372   -1.94719
  7 Ti    0.00347    0.00262    2.35752
  8 Ti   -0.00208    0.08507   -0.26806
  9 O    -0.65930    0.00311   -0.08210
 10 O     0.65334    0.00998   -0.09342
 11 O    -0.01013    0.02178   -1.24343
 12 O     0.00020    0.00236    0.00450
 13 Ti   -0.00014   -0.00538   -0.01327
 14 Ti   -0.00150   -0.02577    0.01972
 15 O    -0.00223   -0.02165    0.00017
 16 O     0.00700   -0.00956   -0.01104
 17 O     0.01070    0.00413    0.01773
 18 O     0.01261   -0.01175   -0.01405
 19 Ti    0.00402   -0.01143    0.02691
 20 Ti   -0.00447    0.01745   -0.22192
 21 O    -0.04346    0.04223    0.06127
 22 O     0.04247    0.04327    0.04201
 23 O    -0.00950    0.00450   -0.00719
 24 O     0.00002    0.00206    1.97987
 25 Ti    0.00001   -0.00666   -3.00386
 26 Ti    0.00011   -0.00026    3.23632
 27 O    -2.33910    0.00081   -1.01799
 28 O     2.33883    0.00085   -1.01802
 29 O    -0.00083    0.00866    0.68282
 30 O    -0.00032    0.00417   -1.94591
 31 Ti    0.00236    0.01288    2.37911
 32 Ti   -0.00419   -0.02430   -0.25333
 33 O    -0.70141    0.02512   -0.05203
 34 O     0.69792    0.02190   -0.05883
 35 O    -0.01120    0.03594   -1.23847
 36 O     0.00078   -0.01683    0.00540
 37 Ti    0.00175    0.00848   -0.01616
 38 Ti    0.00037    0.00001    0.00441
 39 O     0.00762   -0.00389    0.00294
 40 O     0.00330   -0.00145    0.00270
 41 O    -0.00237   -0.01873    0.01058
 42 O    -0.00161   -0.00769   -0.01464
 43 Ti    0.00084   -0.00275    0.02245
 44 Ti    0.01410   -0.03409   -0.06560
 45 O    -0.02888   -0.06353    0.02879
 46 O     0.03484   -0.06035    0.03327
 47 O     0.00322    0.00673   -0.00655
 48 O     0.00006   -0.00051    1.98218
 49 Ti   -0.00014   -0.00080   -3.01035
 50 Ti    0.00012    0.00218    3.23746
 51 O    -2.33861   -0.00035   -1.01777
 52 O     2.33834   -0.00030   -1.01768
 53 O    -0.00136    0.01593    0.69778
 54 O    -0.00039   -0.00041   -1.94673
 55 Ti    0.00563   -0.00947    2.37874
 56 Ti   -0.00521   -0.05422   -0.29921
 57 O    -0.70940    0.02989   -0.04063
 58 O     0.70250    0.02714   -0.05529
 59 O    -0.00854    0.04719   -1.24775
 60 O     0.00583   -0.00918   -0.00177
 61 Ti   -0.00425   -0.01000   -0.01751
 62 Ti   -0.00514    0.00459    0.01903
 63 O    -0.00050   -0.01606    0.00629
 64 O     0.00416    0.00186   -0.00494
 65 O     0.01336   -0.00762    0.00956
 66 O     0.00070    0.00250   -0.03475
 67 Ti    0.00180    0.02514    0.03484
 68 Ti    0.00988   -0.04161    0.02118
 69 O    -0.01042    0.01615   -0.01188
 70 O     0.01505    0.01760    0.00414
 71 O     0.00203   -0.03232   -0.02328
 72 N     0.02438    0.03535    0.08736
 73 N    -0.01141   -0.15284   -0.01105
 74 O    -0.02495    0.04717    0.05961

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 N                
                                  
            O     O               
          O         Ti            
           Ti   O Ti  O           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      3.204010    2.445504   26.267899    ( 0.0000,  0.0000,  0.0000)
  73 N      3.151164    3.455370   26.713188    ( 0.0000,  0.0000,  0.0000)
  74 O      3.265896    4.531667   23.625086    ( 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  06:00:04  -2.84   +inf  -616.737923    3      1      
iter:   2  06:02:10  -3.42  -3.35  -616.728192    3      1      
iter:   3  06:04:15  -3.76  -3.14  -616.732003    3      1      
iter:   4  06:06:20  -4.10  -3.91  -616.730605    3      1      
iter:   5  06:08:25  -3.95  -4.07  -616.731268    2      1      
iter:   6  06:10:29  -3.20  -3.97  -616.728610    3      1      
iter:   7  06:12:34  -4.11  -4.08  -616.729952    3      1      
iter:   8  06:14:39  -4.49  -4.32  -616.729790    2      1      
iter:   9  06:16:44  -4.92  -4.36  -616.729681    2      1      
iter:  10  06:18:49  -4.56  -4.42  -616.730256    3      1      
iter:  11  06:20:54  -4.72  -4.19  -616.730264    3      1      
iter:  12  06:22:58  -5.11  -4.16  -616.729854    3      1      
iter:  13  06:25:03  -4.84  -4.26  -616.729327    3      1      
iter:  14  06:27:08  -4.69  -4.58  -616.729273    2      1      
iter:  15  06:29:12  -4.62  -4.65  -616.729165    2      1      
iter:  16  06:31:17  -5.48  -4.68  -616.729429    2      1      
iter:  17  06:33:21  -4.94  -4.76  -616.729317    2      1      
iter:  18  06:35:26  -4.79  -4.99  -616.729317    2      1      
iter:  19  06:37:31  -5.80  -5.05  -616.729283    2      1      
iter:  20  06:39:35  -6.10  -5.00  -616.729381    2      1      
iter:  21  06:41:40  -6.25  -5.27  -616.729376    2      1      
iter:  22  06:43:44  -6.51  -5.27  -616.729353    2      1      
iter:  23  06:45:48  -7.27  -5.49  -616.729318    2      1      
iter:  24  06:47:51  -7.48  -5.40  -616.729374    2      1      

Converged after 24 iterations.

Dipole moment: (-48.252342, -51.086199, -0.925863) |e|*Ang

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

Kinetic:       +667.914197
Potential:     -827.495325
External:        +0.000000
XC:            -488.520091
Entropy (-ST):   -0.515478
Local:          +31.629584
--------------------------
Free energy:   -616.987113
Extrapolated:  -616.729374

Fermi level: -7.60999

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.78322    0.18882
  0   295     -7.65552    0.13598
  0   296     -7.48082    0.04790
  0   297     -6.45834    0.00000

  1   294     -7.76422    0.36613
  1   295     -7.73729    0.34723
  1   296     -7.53794    0.14546
  1   297     -6.23054    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00066    1.98138
  1 Ti   -0.00009    0.00523   -3.01721
  2 Ti    0.00009   -0.00124    3.23827
  3 O    -2.33980   -0.00033   -1.01830
  4 O     2.33954   -0.00033   -1.01827
  5 O    -0.00017   -0.00498    0.67336
  6 O    -0.00034    0.00372   -1.94728
  7 Ti    0.00347    0.00260    2.35761
  8 Ti   -0.00208    0.08509   -0.26775
  9 O    -0.65928    0.00311   -0.08207
 10 O     0.65332    0.00998   -0.09339
 11 O    -0.01013    0.02178   -1.24339
 12 O     0.00020    0.00235    0.00434
 13 Ti   -0.00014   -0.00540   -0.01280
 14 Ti   -0.00150   -0.02573    0.02006
 15 O    -0.00228   -0.02169    0.00021
 16 O     0.00705   -0.00961   -0.01100
 17 O     0.01070    0.00397    0.01661
 18 O     0.01261   -0.01200   -0.01450
 19 Ti    0.00402   -0.01126    0.02658
 20 Ti   -0.00448    0.02032   -0.22093
 21 O    -0.04267    0.04222    0.06158
 22 O     0.04166    0.04323    0.04232
 23 O    -0.00951    0.00392   -0.00680
 24 O     0.00002    0.00206    1.98064
 25 Ti    0.00001   -0.00666   -3.00360
 26 Ti    0.00011   -0.00026    3.23666
 27 O    -2.33918    0.00081   -1.01776
 28 O     2.33890    0.00085   -1.01778
 29 O    -0.00083    0.00866    0.68291
 30 O    -0.00032    0.00417   -1.94601
 31 Ti    0.00236    0.01291    2.37922
 32 Ti   -0.00419   -0.02429   -0.25296
 33 O    -0.70139    0.02512   -0.05200
 34 O     0.69791    0.02190   -0.05880
 35 O    -0.01120    0.03594   -1.23841
 36 O     0.00078   -0.01683    0.00514
 37 Ti    0.00175    0.00872   -0.01542
 38 Ti    0.00037    0.00003    0.00459
 39 O     0.00750   -0.00382    0.00301
 40 O     0.00342   -0.00137    0.00276
 41 O    -0.00236   -0.01865    0.00934
 42 O    -0.00161   -0.00757   -0.01509
 43 Ti    0.00083   -0.00230    0.02226
 44 Ti    0.01422   -0.03335   -0.10720
 45 O    -0.02601   -0.06776    0.02785
 46 O     0.03200   -0.06456    0.03253
 47 O     0.00329    0.00674   -0.00678
 48 O     0.00006   -0.00051    1.98293
 49 Ti   -0.00014   -0.00080   -3.01009
 50 Ti    0.00012    0.00218    3.23780
 51 O    -2.33869   -0.00035   -1.01753
 52 O     2.33841   -0.00030   -1.01744
 53 O    -0.00136    0.01593    0.69789
 54 O    -0.00039   -0.00041   -1.94682
 55 Ti    0.00563   -0.00948    2.37887
 56 Ti   -0.00521   -0.05425   -0.29889
 57 O    -0.70939    0.02990   -0.04058
 58 O     0.70249    0.02715   -0.05525
 59 O    -0.00854    0.04718   -1.24771
 60 O     0.00583   -0.00916   -0.00192
 61 Ti   -0.00425   -0.01024   -0.01677
 62 Ti   -0.00515    0.00452    0.01924
 63 O    -0.00064   -0.01608    0.00639
 64 O     0.00429    0.00185   -0.00484
 65 O     0.01337   -0.00755    0.00853
 66 O     0.00069    0.00263   -0.03521
 67 Ti    0.00179    0.02443    0.03452
 68 Ti    0.00984   -0.04439    0.02233
 69 O    -0.00702    0.02058   -0.01395
 70 O     0.01169    0.02209    0.00225
 71 O     0.00203   -0.03175   -0.02292
 72 N    -0.00812   -0.00931    0.06775
 73 N    -0.00342   -0.00888   -0.00457
 74 O    -0.02785    0.04698    0.10373

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                 N                
                                  
            O     O               
          O         Ti            
           Ti   O Ti  O           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      3.200820    2.459958   26.278379    ( 0.0000,  0.0000,  0.0000)
  73 N      3.151305    3.473516   26.717392    ( 0.0000,  0.0000,  0.0000)
  74 O      3.266435    4.531699   23.623852    ( 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  08:06:02  -2.76   +inf  -616.728748    3      1      
iter:   2  08:08:07  -3.35  -3.97  -616.727595    3      1      
iter:   3  08:10:11  -3.67  -3.83  -616.729683    2      1      
iter:   4  08:12:16  -3.83  -4.17  -616.730429    2      1      
iter:   5  08:14:20  -3.83  -4.06  -616.727710    3      1      
iter:   6  08:16:25  -3.41  -4.19  -616.728609    3      1      
iter:   7  08:18:30  -3.87  -4.55  -616.728839    2      1      
iter:   8  08:20:35  -3.56  -4.52  -616.729274    3      1      
iter:   9  08:22:39  -3.77  -4.28  -616.729602    2      1      
iter:  10  08:24:44  -4.34  -4.17  -616.728666    3      1      
iter:  11  08:26:49  -3.93  -4.51  -616.728720    2      1      
iter:  12  08:28:54  -4.19  -4.76  -616.728448    2      1      
iter:  13  08:30:58  -4.70  -4.71  -616.728621    2      1      
iter:  14  08:33:03  -5.09  -4.89  -616.728631    2      1      
iter:  15  08:35:07  -5.04  -4.85  -616.728658    2      1      
iter:  16  08:37:12  -4.80  -4.81  -616.728717    2      1      
iter:  17  08:39:16  -5.59  -4.75  -616.728738    2      1      
iter:  18  08:41:21  -6.37  -4.77  -616.728726    2      1      
iter:  19  08:43:25  -5.79  -4.81  -616.728927    2      1      
iter:  20  08:45:30  -6.48  -4.72  -616.728770    2      1      
iter:  21  08:47:40  -6.06  -4.92  -616.728721    2      1      
iter:  22  08:50:05  -5.46  -4.91  -616.728586    2      1      
iter:  23  08:52:30  -5.16  -4.94  -616.728657    3      1      
iter:  24  08:54:54  -6.11  -5.08  -616.728705    2      1      
iter:  25  08:57:19  -6.39  -5.26  -616.728724    2      1      
iter:  26  08:59:44  -6.99  -5.34  -616.728711    2      1      
iter:  27  09:02:09  -5.75  -5.56  -616.728685    2      1      
iter:  28  09:04:34  -6.93  -5.60  -616.728700    2      1      
iter:  29  09:06:59  -7.56  -5.77  -616.728700    2      1      

Converged after 29 iterations.

Dipole moment: (-48.252422, -51.086011, -0.926223) |e|*Ang

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

Kinetic:       +667.905154
Potential:     -827.488825
External:        +0.000000
XC:            -488.516820
Entropy (-ST):   -0.515399
Local:          +31.629491
--------------------------
Free energy:   -616.986400
Extrapolated:  -616.728700

Fermi level: -7.61045

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.78358    0.18879
  0   295     -7.65569    0.13583
  0   296     -7.48111    0.04784
  0   297     -6.45867    0.00000

  1   294     -7.76450    0.36602
  1   295     -7.73763    0.34713
  1   296     -7.53823    0.14529
  1   297     -6.23087    0.00000


