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

User:   hao@node501.cluster
Date:   Sat Jun  5 07:16:10 2021
Arch:   x86_64
Pid:    37582
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: 103.57 MiB
  Calculator: 672.44 MiB
    Density: 17.56 MiB
      Arrays: 3.77 MiB
      Localized functions: 12.34 MiB
      Mixer: 1.45 MiB
    Hamiltonian: 3.37 MiB
      Arrays: 2.47 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.91 MiB
    Wavefunctions: 651.51 MiB
      Arrays psit_nG: 522.07 MiB
      Eigensolver: 125.65 MiB
      Projections: 1.88 MiB
      Projectors: 1.91 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.116579    3.542484   26.290870    ( 0.0000,  0.0000,  0.0000)
  73 N      3.567931    3.975976   25.386693    ( 0.0000,  0.0000,  0.0000)
  74 O      3.165232    4.828633   23.680040    ( 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  07:20:19  +0.73   +inf  -731.224570    2      1      
iter:   2  07:23:26  -0.14  -0.89  -691.232045    4      1      
iter:   3  07:26:32  +0.79  -0.94  -615.960277    38     1      
iter:   4  07:29:38  +0.09  -1.29  -613.202039    36     1      
iter:   5  07:32:42  -0.19  -1.32  -627.889483    5      1      
iter:   6  07:35:46  -0.44  -1.22  -640.408619    35     1      
iter:   7  07:38:50  -0.23  -1.18  -614.496348    34     1      
iter:   8  07:41:54  -0.44  -1.38  -615.273950    5      1      
iter:   9  07:44:59  -0.59  -1.48  -615.509851    5      1      
iter:  10  07:48:03  -1.20  -1.56  -616.578637    5      1      
iter:  11  07:51:06  -1.20  -1.62  -615.611941    4      1      
iter:  12  07:54:10  -1.20  -1.80  -616.009448    5      1      
iter:  13  07:57:14  -1.72  -1.96  -615.834522    5      1      
iter:  14  08:00:19  -1.97  -1.97  -615.751923    5      1      
iter:  15  08:03:23  -1.79  -2.00  -616.527797    35     1      
iter:  16  08:06:27  -2.31  -1.99  -615.796714    34     1      
iter:  17  08:09:30  -2.06  -2.05  -615.877901    4      1      
iter:  18  08:12:34  -2.27  -2.05  -615.985443    5      1      
iter:  19  08:15:39  -2.41  -2.24  -615.926593    4      1      
iter:  20  08:18:43  -2.23  -2.37  -615.832011    4      1      
iter:  21  08:21:47  -2.50  -2.56  -615.783387    4      1      
iter:  22  08:24:51  -2.36  -2.53  -615.838653    4      1      
iter:  23  08:27:55  -2.84  -2.55  -615.754717    4      1      
iter:  24  08:30:59  -3.24  -2.51  -615.791240    3      1      
iter:  25  08:34:03  -2.94  -2.47  -615.742464    4      1      
iter:  26  08:37:07  -3.05  -2.57  -615.768512    4      1      
iter:  27  08:40:11  -3.17  -2.77  -615.775197    3      1      
iter:  28  08:43:15  -3.14  -2.90  -615.759144    3      1      
iter:  29  08:46:19  -3.59  -3.05  -615.746882    3      1      
iter:  30  08:49:22  -4.11  -3.04  -615.752758    3      1      
iter:  31  08:52:26  -4.37  -3.24  -615.755335    3      1      
iter:  32  08:55:31  -4.23  -3.41  -615.758335    3      1      
iter:  33  08:58:35  -4.63  -3.61  -615.757057    2      1      
iter:  34  09:01:39  -4.91  -3.69  -615.755968    2      1      
iter:  35  09:04:43  -5.16  -3.76  -615.758331    2      1      
iter:  36  09:07:47  -5.39  -3.88  -615.757177    2      1      
iter:  37  09:10:52  -5.76  -3.99  -615.757255    2      1      
iter:  38  09:14:01  -5.84  -4.02  -615.757081    2      1      
iter:  39  09:17:06  -5.82  -4.12  -615.756576    2      1      
iter:  40  09:20:10  -6.30  -4.23  -615.757302    2      1      
iter:  41  09:23:14  -6.41  -4.35  -615.757037    2      1      
iter:  42  09:26:19  -6.68  -4.58  -615.756994    2      1      
iter:  43  09:29:23  -7.08  -4.67  -615.757032    2      1      
iter:  44  09:32:29  -7.22  -4.78  -615.756976    2      1      
iter:  45  09:35:34  -7.43  -4.89  -615.757089    2      1      

Converged after 45 iterations.

Dipole moment: (-48.214880, -51.152578, -0.393172) |e|*Ang

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

Kinetic:       +666.434827
Potential:     -825.225085
External:        +0.000000
XC:            -488.371942
Entropy (-ST):   -0.488302
Local:          +31.649263
--------------------------
Free energy:   -616.001241
Extrapolated:  -615.757089

Fermi level: -7.11359

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.28657    0.18875
  0   295     -7.17545    0.14443
  0   296     -7.02162    0.06334
  0   297     -5.96791    0.00000

  1   294     -7.30154    0.38558
  1   295     -7.19186    0.30501
  1   296     -7.08091    0.18623
  1   297     -5.74009    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00078    1.97995
  1 Ti   -0.00011    0.00482   -3.02021
  2 Ti    0.00006   -0.00124    3.25385
  3 O    -2.34421   -0.00030   -1.02170
  4 O     2.34397   -0.00030   -1.02169
  5 O    -0.00009   -0.00467    0.67851
  6 O    -0.00033    0.00392   -1.94731
  7 Ti    0.00365    0.00195    2.36170
  8 Ti   -0.00213    0.08362   -0.28367
  9 O    -0.66359    0.00354   -0.08030
 10 O     0.65760    0.01025   -0.09161
 11 O    -0.01030    0.02233   -1.24558
 12 O     0.00023    0.00112    0.03455
 13 Ti   -0.00230   -0.01012   -0.06402
 14 Ti    0.00112   -0.02537   -0.01076
 15 O     0.00045   -0.02621    0.00443
 16 O     0.00475   -0.01616   -0.00527
 17 O     0.01567    0.02090    0.16764
 18 O     0.00670    0.01131    0.08977
 19 Ti    0.00212   -0.03528   -0.06630
 20 Ti   -0.10482   -0.30918   -0.52817
 21 O    -0.12208    0.05835    0.06854
 22 O     0.11839    0.07377    0.05137
 23 O    -0.03274    0.08267    0.02829
 24 O    -0.00001    0.00198    1.97918
 25 Ti   -0.00005   -0.00663   -3.00740
 26 Ti    0.00008   -0.00024    3.25216
 27 O    -2.34356    0.00083   -1.02114
 28 O     2.34336    0.00088   -1.02119
 29 O    -0.00067    0.00836    0.69021
 30 O    -0.00032    0.00412   -1.94600
 31 Ti    0.00225    0.01279    2.38331
 32 Ti   -0.00418   -0.02392   -0.27483
 33 O    -0.70561    0.02574   -0.05008
 34 O     0.70212    0.02270   -0.05679
 35 O    -0.01118    0.03661   -1.24083
 36 O     0.00135   -0.01500    0.05186
 37 Ti   -0.00451   -0.00884   -0.09490
 38 Ti   -0.00007   -0.00353   -0.03229
 39 O     0.01908   -0.00305    0.00665
 40 O    -0.00736    0.00145    0.00729
 41 O    -0.00657   -0.01214    0.14693
 42 O     0.00722   -0.01458    0.10117
 43 Ti    0.10496   -0.13601   -0.15702
 44 Ti    0.04170    0.40999    0.35024
 45 O    -0.32837    0.41072    0.41075
 46 O     0.32203    0.29331    0.27066
 47 O    -0.02920   -0.03455    0.13617
 48 O     0.00008   -0.00064    1.98128
 49 Ti   -0.00016   -0.00036   -3.01361
 50 Ti    0.00010    0.00216    3.25340
 51 O    -2.34313   -0.00040   -1.02093
 52 O     2.34287   -0.00035   -1.02087
 53 O    -0.00130    0.01577    0.70267
 54 O    -0.00041   -0.00054   -1.94687
 55 Ti    0.00574   -0.00868    2.38316
 56 Ti   -0.00532   -0.05301   -0.31414
 57 O    -0.71403    0.02887   -0.03869
 58 O     0.70739    0.02613   -0.05315
 59 O    -0.00859    0.04660   -1.25013
 60 O     0.00565   -0.00698    0.02723
 61 Ti    0.00107    0.01003   -0.09033
 62 Ti   -0.00745    0.01052   -0.03487
 63 O     0.00674   -0.01323    0.01326
 64 O    -0.00368    0.00402   -0.00145
 65 O     0.00488   -0.01530    0.12698
 66 O     0.01611   -0.02242    0.07985
 67 Ti   -0.16394    0.19419   -0.10805
 68 Ti    0.17886    0.16692   -0.14542
 69 O    -0.21687   -0.29240   -0.07983
 70 O     0.20478   -0.41644    0.05131
 71 O     0.03472   -0.08598   -0.02735
 72 N    -0.95221   -0.48780    1.26859
 73 N     1.58056   -0.39071    0.27403
 74 O    -0.56530    0.40064   -2.18170

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.113481    3.536737   26.301199    ( 0.0000,  0.0000,  0.0000)
  73 N      3.570764    3.980035   25.377462    ( 0.0000,  0.0000,  0.0000)
  74 O      3.166878    4.830670   23.681132    ( 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  11:38:50  -2.23   +inf  -616.316990    35     1      
iter:   2  11:41:59  -2.45  -2.46  -615.974735    5      1      
iter:   3  11:45:06  -3.09  -2.67  -615.795666    5      1      
iter:   4  11:48:13  -2.41  -2.99  -615.981560    5      1      
iter:   5  11:51:19  -2.98  -2.56  -615.767646    4      1      
iter:   6  11:54:25  -3.59  -3.15  -615.766071    2      1      
iter:   7  11:57:31  -3.52  -3.25  -615.738462    5      1      
iter:   8  12:00:38  -3.28  -3.41  -615.746760    4      1      
iter:   9  12:03:44  -3.67  -3.51  -615.744486    3      1      
iter:  10  12:06:50  -4.15  -3.49  -615.742500    3      1      
iter:  11  12:09:56  -3.86  -3.73  -615.742540    4      1      
iter:  12  12:13:02  -3.68  -3.73  -615.743113    4      1      
iter:  13  12:16:09  -4.23  -3.82  -615.740861    3      1      
iter:  14  12:19:14  -4.41  -4.08  -615.740276    2      1      
iter:  15  12:22:20  -4.52  -4.28  -615.739494    2      1      
iter:  16  12:25:26  -4.96  -4.35  -615.740239    3      1      
iter:  17  12:28:31  -4.92  -4.43  -615.740126    2      1      
iter:  18  12:31:33  -5.30  -4.52  -615.740082    2      1      
iter:  19  12:34:36  -5.52  -4.64  -615.739945    2      1      
iter:  20  12:37:38  -5.73  -4.65  -615.740241    3      1      
iter:  21  12:40:41  -5.86  -4.70  -615.740174    3      1      
iter:  22  12:43:43  -6.05  -4.79  -615.740258    3      1      
iter:  23  12:46:46  -6.15  -4.93  -615.740078    2      1      
iter:  24  12:49:48  -6.53  -5.20  -615.740057    2      1      
iter:  25  12:52:52  -6.59  -5.25  -615.740014    2      1      
iter:  26  12:55:56  -6.57  -5.28  -615.740049    2      1      
iter:  27  12:59:00  -6.94  -5.40  -615.740051    2      1      
iter:  28  13:02:03  -7.12  -5.50  -615.740049    2      1      
iter:  29  13:05:06  -7.39  -5.66  -615.740067    2      1      
iter:  30  13:08:09  -7.36  -5.75  -615.740018    2      1      
iter:  31  13:11:13  -7.49  -5.69  -615.740055    1      1      

Converged after 31 iterations.

Dipole moment: (-48.217011, -51.152575, -0.389198) |e|*Ang

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

Kinetic:       +662.701775
Potential:     -822.202575
External:        +0.000000
XC:            -487.643185
Entropy (-ST):   -0.487487
Local:          +31.647674
--------------------------
Free energy:   -615.983798
Extrapolated:  -615.740055

Fermi level: -7.11020

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.28319    0.18875
  0   295     -7.17120    0.14398
  0   296     -7.01910    0.06373
  0   297     -5.96460    0.00000

  1   294     -7.29898    0.38600
  1   295     -7.18717    0.30375
  1   296     -7.07842    0.18720
  1   297     -5.73678    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00076    1.97561
  1 Ti   -0.00011    0.00483   -3.02054
  2 Ti    0.00006   -0.00125    3.25455
  3 O    -2.34445   -0.00031   -1.02168
  4 O     2.34421   -0.00031   -1.02167
  5 O    -0.00009   -0.00466    0.67863
  6 O    -0.00033    0.00394   -1.94934
  7 Ti    0.00365    0.00195    2.36180
  8 Ti   -0.00212    0.08351   -0.28403
  9 O    -0.66268    0.00352   -0.08060
 10 O     0.65669    0.01024   -0.09190
 11 O    -0.01028    0.02231   -1.24392
 12 O     0.00024    0.00233    0.03453
 13 Ti   -0.00229   -0.01048   -0.06482
 14 Ti    0.00115   -0.02535   -0.01281
 15 O     0.00140   -0.02599    0.00445
 16 O     0.00377   -0.01594   -0.00527
 17 O     0.01567    0.02088    0.17203
 18 O     0.00673    0.01211    0.09335
 19 Ti    0.00208   -0.03644   -0.06747
 20 Ti   -0.10424   -0.32005   -0.53352
 21 O    -0.12387    0.05895    0.06906
 22 O     0.12006    0.07435    0.05197
 23 O    -0.03265    0.08551    0.03251
 24 O    -0.00001    0.00198    1.97481
 25 Ti   -0.00005   -0.00663   -3.00777
 26 Ti    0.00008   -0.00023    3.25283
 27 O    -2.34382    0.00083   -1.02112
 28 O     2.34361    0.00087   -1.02117
 29 O    -0.00067    0.00836    0.69040
 30 O    -0.00032    0.00412   -1.94802
 31 Ti    0.00225    0.01270    2.38333
 32 Ti   -0.00418   -0.02392   -0.27528
 33 O    -0.70463    0.02577   -0.05037
 34 O     0.70114    0.02272   -0.05708
 35 O    -0.01116    0.03664   -1.23909
 36 O     0.00135   -0.01517    0.05193
 37 Ti   -0.00460   -0.00995   -0.09783
 38 Ti   -0.00004   -0.00352   -0.03399
 39 O     0.02020   -0.00318    0.00618
 40 O    -0.00847    0.00135    0.00682
 41 O    -0.00656   -0.01224    0.15554
 42 O     0.00734   -0.01501    0.10522
 43 Ti    0.10440   -0.14009   -0.16028
 44 Ti    0.04532    0.40960    0.32171
 45 O    -0.33521    0.42278    0.41474
 46 O     0.32950    0.30645    0.27625
 47 O    -0.02843   -0.03510    0.14397
 48 O     0.00008   -0.00061    1.97696
 49 Ti   -0.00016   -0.00035   -3.01398
 50 Ti    0.00010    0.00216    3.25412
 51 O    -2.34338   -0.00039   -1.02091
 52 O     2.34312   -0.00034   -1.02085
 53 O    -0.00130    0.01575    0.70278
 54 O    -0.00041   -0.00057   -1.94890
 55 Ti    0.00574   -0.00859    2.38318
 56 Ti   -0.00532   -0.05290   -0.31451
 57 O    -0.71307    0.02885   -0.03899
 58 O     0.70643    0.02611   -0.05345
 59 O    -0.00857    0.04666   -1.24849
 60 O     0.00562   -0.00781    0.02706
 61 Ti    0.00109    0.01150   -0.09273
 62 Ti   -0.00746    0.01041   -0.03634
 63 O     0.00774   -0.01319    0.01280
 64 O    -0.00469    0.00409   -0.00194
 65 O     0.00482   -0.01495    0.13050
 66 O     0.01617   -0.02270    0.08304
 67 Ti   -0.16375    0.19943   -0.11142
 68 Ti    0.17890    0.17434   -0.15017
 69 O    -0.22438   -0.30427   -0.07752
 70 O     0.21187   -0.42830    0.05567
 71 O     0.03476   -0.08792   -0.02318
 72 N     0.24499    0.68235   -1.22868
 73 N     0.39240   -1.53653    2.68139
 74 O    -0.58575    0.38279   -2.13279

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.117025    3.539818   26.294320    ( 0.0000,  0.0000,  0.0000)
  73 N      3.567562    3.976124   25.385179    ( 0.0000,  0.0000,  0.0000)
  74 O      3.166876    4.831379   23.680355    ( 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  13:22:42  -2.53   +inf  -616.370934    3      1      
iter:   2  13:25:46  -2.43  -2.46  -615.994829    4      1      
iter:   3  13:28:50  -3.07  -2.54  -615.854103    4      1      
iter:   4  13:31:54  -3.68  -2.89  -615.786063    4      1      
iter:   5  13:34:58  -3.38  -3.14  -615.773557    2      1      
iter:   6  13:38:02  -3.41  -3.12  -615.763204    4      1      
iter:   7  13:41:06  -3.55  -3.09  -615.772608    4      1      
iter:   8  13:44:11  -4.12  -3.44  -615.769097    2      1      
iter:   9  13:47:15  -4.47  -3.49  -615.759123    3      1      
iter:  10  13:50:19  -4.29  -3.75  -615.756748    3      1      
iter:  11  13:53:24  -3.98  -3.68  -615.758455    4      1      
iter:  12  13:56:27  -4.46  -3.84  -615.759476    3      1      
iter:  13  13:59:32  -4.87  -3.90  -615.757982    3      1      
iter:  14  14:02:36  -4.74  -3.94  -615.759622    3      1      
iter:  15  14:05:40  -4.86  -4.33  -615.758224    2      1      
iter:  16  14:08:43  -5.20  -4.36  -615.759012    3      1      
iter:  17  14:11:47  -5.45  -4.57  -615.759101    2      1      
iter:  18  14:14:52  -5.58  -4.69  -615.759033    2      1      
iter:  19  14:17:56  -5.94  -4.79  -615.758828    2      1      
iter:  20  14:20:59  -5.70  -4.84  -615.759027    2      1      
iter:  21  14:24:02  -6.17  -4.99  -615.759042    2      1      
iter:  22  14:27:05  -6.29  -5.17  -615.758994    2      1      
iter:  23  14:30:08  -6.30  -5.22  -615.759109    2      1      
iter:  24  14:33:12  -6.55  -5.33  -615.759060    2      1      
iter:  25  14:36:15  -6.94  -5.44  -615.759061    2      1      
iter:  26  14:39:19  -6.92  -5.43  -615.759039    2      1      
iter:  27  14:42:22  -7.34  -5.47  -615.759060    2      1      
iter:  28  14:45:25  -7.44  -5.58  -615.759039    2      1      

Converged after 28 iterations.

Dipole moment: (-48.215689, -51.153169, -0.391026) |e|*Ang

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

Kinetic:       +665.525387
Potential:     -824.484419
External:        +0.000000
XC:            -488.207632
Entropy (-ST):   -0.488321
Local:          +31.651784
--------------------------
Free energy:   -616.003200
Extrapolated:  -615.759039

Fermi level: -7.11194

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.28475    0.18870
  0   295     -7.17394    0.14449
  0   296     -7.02033    0.06350
  0   297     -5.96629    0.00000

  1   294     -7.30009    0.38568
  1   295     -7.18996    0.30477
  1   296     -7.07972    0.18673
  1   297     -5.73848    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00076    1.97568
  1 Ti   -0.00011    0.00483   -3.02038
  2 Ti    0.00006   -0.00124    3.25460
  3 O    -2.34435   -0.00031   -1.02153
  4 O     2.34410   -0.00031   -1.02152
  5 O    -0.00009   -0.00466    0.67849
  6 O    -0.00033    0.00394   -1.94934
  7 Ti    0.00365    0.00191    2.36179
  8 Ti   -0.00213    0.08354   -0.28377
  9 O    -0.66259    0.00352   -0.08056
 10 O     0.65660    0.01023   -0.09187
 11 O    -0.01027    0.02230   -1.24394
 12 O     0.00024    0.00233    0.03385
 13 Ti   -0.00230   -0.01026   -0.06397
 14 Ti    0.00113   -0.02535   -0.01212
 15 O     0.00122   -0.02619    0.00431
 16 O     0.00394   -0.01614   -0.00539
 17 O     0.01562    0.02048    0.16912
 18 O     0.00677    0.01145    0.09129
 19 Ti    0.00213   -0.03560   -0.06670
 20 Ti   -0.10402   -0.31294   -0.53000
 21 O    -0.12209    0.05860    0.06901
 22 O     0.11828    0.07395    0.05195
 23 O    -0.03254    0.08351    0.03406
 24 O    -0.00001    0.00198    1.97488
 25 Ti   -0.00005   -0.00662   -3.00759
 26 Ti    0.00008   -0.00023    3.25289
 27 O    -2.34371    0.00083   -1.02097
 28 O     2.34351    0.00087   -1.02102
 29 O    -0.00067    0.00836    0.69022
 30 O    -0.00032    0.00412   -1.94801
 31 Ti    0.00225    0.01275    2.38330
 32 Ti   -0.00418   -0.02389   -0.27491
 33 O    -0.70453    0.02577   -0.05034
 34 O     0.70104    0.02272   -0.05705
 35 O    -0.01115    0.03665   -1.23907
 36 O     0.00134   -0.01506    0.05091
 37 Ti   -0.00449   -0.00987   -0.09641
 38 Ti   -0.00006   -0.00361   -0.03374
 39 O     0.01994   -0.00303    0.00604
 40 O    -0.00822    0.00149    0.00668
 41 O    -0.00657   -0.01196    0.15276
 42 O     0.00736   -0.01458    0.10304
 43 Ti    0.10411   -0.13745   -0.15825
 44 Ti    0.04284    0.41513    0.35311
 45 O    -0.32988    0.41409    0.41195
 46 O     0.32383    0.29806    0.27365
 47 O    -0.02842   -0.03476    0.14217
 48 O     0.00008   -0.00061    1.97703
 49 Ti   -0.00016   -0.00036   -3.01379
 50 Ti    0.00010    0.00215    3.25416
 51 O    -2.34328   -0.00039   -1.02076
 52 O     2.34302   -0.00034   -1.02069
 53 O    -0.00130    0.01575    0.70265
 54 O    -0.00041   -0.00058   -1.94889
 55 Ti    0.00575   -0.00860    2.38318
 56 Ti   -0.00532   -0.05295   -0.31423
 57 O    -0.71297    0.02885   -0.03894
 58 O     0.70633    0.02611   -0.05340
 59 O    -0.00857    0.04664   -1.24846
 60 O     0.00562   -0.00789    0.02642
 61 Ti    0.00109    0.01106   -0.09171
 62 Ti   -0.00743    0.01049   -0.03644
 63 O     0.00753   -0.01311    0.01267
 64 O    -0.00449    0.00416   -0.00206
 65 O     0.00481   -0.01480    0.12827
 66 O     0.01624   -0.02231    0.08146
 67 Ti   -0.16412    0.19576   -0.10906
 68 Ti    0.17898    0.16934   -0.14655
 69 O    -0.21751   -0.29565   -0.08167
 70 O     0.20552   -0.42013    0.05091
 71 O     0.03470   -0.08652   -0.02197
 72 N    -0.67392   -0.21857    0.68385
 73 N     1.28875   -0.66108    0.82791
 74 O    -0.57893    0.39383   -2.18376

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.117492    3.538008   26.296508    ( 0.0000,  0.0000,  0.0000)
  73 N      3.566888    3.976177   25.384072    ( 0.0000,  0.0000,  0.0000)
  74 O      3.167944    4.833350   23.680775    ( 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  14:57:11  -3.84   +inf  -615.758977    4      1      
iter:   2  15:00:18  -3.50  -3.03  -615.863073    3      1      
iter:   3  15:03:25  -4.15  -2.85  -615.762009    4      1      
iter:   4  15:06:31  -4.81  -3.74  -615.763787    3      1      
iter:   5  15:09:38  -4.98  -3.66  -615.760280    3      1      
iter:   6  15:12:44  -4.92  -3.90  -615.757637    3      1      
iter:   7  15:15:50  -4.86  -4.26  -615.757932    3      1      
iter:   8  15:18:56  -4.86  -4.39  -615.757383    3      1      
iter:   9  15:22:02  -5.44  -4.56  -615.757705    2      1      
iter:  10  15:25:07  -5.32  -4.54  -615.757500    3      1      
iter:  11  15:28:11  -5.76  -4.66  -615.757956    2      1      
iter:  12  15:31:15  -5.72  -4.63  -615.757666    3      1      
iter:  13  15:34:18  -5.95  -4.79  -615.757335    2      1      
iter:  14  15:37:22  -6.23  -4.89  -615.757596    3      1      
iter:  15  15:40:26  -6.66  -5.11  -615.757465    2      1      
iter:  16  15:43:29  -6.87  -5.30  -615.757517    2      1      
iter:  17  15:46:33  -6.82  -5.30  -615.757474    2      1      
iter:  18  15:49:36  -7.23  -5.42  -615.757490    2      1      
iter:  19  15:52:39  -7.29  -5.56  -615.757492    2      1      
iter:  20  15:55:43  -7.49  -5.62  -615.757463    2      1      

Converged after 20 iterations.

Dipole moment: (-48.216258, -51.153379, -0.389901) |e|*Ang

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

Kinetic:       +664.992914
Potential:     -824.056925
External:        +0.000000
XC:            -488.100350
Entropy (-ST):   -0.488148
Local:          +31.650971
--------------------------
Free energy:   -616.001537
Extrapolated:  -615.757463

Fermi level: -7.11090

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.28369    0.18870
  0   295     -7.17285    0.14446
  0   296     -7.01959    0.06364
  0   297     -5.96528    0.00000

  1   294     -7.29928    0.38579
  1   295     -7.18856    0.30441
  1   296     -7.07904    0.18712
  1   297     -5.73747    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00075    1.97582
  1 Ti   -0.00011    0.00483   -3.02033
  2 Ti    0.00006   -0.00124    3.25455
  3 O    -2.34454   -0.00031   -1.02163
  4 O     2.34429   -0.00031   -1.02162
  5 O    -0.00009   -0.00467    0.67873
  6 O    -0.00033    0.00394   -1.94923
  7 Ti    0.00365    0.00192    2.36196
  8 Ti   -0.00212    0.08353   -0.28373
  9 O    -0.66263    0.00351   -0.08052
 10 O     0.65664    0.01023   -0.09183
 11 O    -0.01028    0.02230   -1.24381
 12 O     0.00024    0.00234    0.03435
 13 Ti   -0.00230   -0.01030   -0.06421
 14 Ti    0.00111   -0.02530   -0.01216
 15 O     0.00123   -0.02617    0.00437
 16 O     0.00393   -0.01612   -0.00533
 17 O     0.01560    0.02060    0.17031
 18 O     0.00681    0.01172    0.09219
 19 Ti    0.00210   -0.03563   -0.06741
 20 Ti   -0.10334   -0.31562   -0.53183
 21 O    -0.12280    0.05879    0.06883
 22 O     0.11893    0.07413    0.05179
 23 O    -0.03241    0.08415    0.03270
 24 O    -0.00001    0.00198    1.97501
 25 Ti   -0.00005   -0.00662   -3.00755
 26 Ti    0.00008   -0.00023    3.25284
 27 O    -2.34390    0.00083   -1.02107
 28 O     2.34370    0.00088   -1.02112
 29 O    -0.00068    0.00837    0.69048
 30 O    -0.00032    0.00412   -1.94790
 31 Ti    0.00225    0.01273    2.38348
 32 Ti   -0.00418   -0.02390   -0.27493
 33 O    -0.70458    0.02577   -0.05030
 34 O     0.70109    0.02272   -0.05701
 35 O    -0.01116    0.03666   -1.23894
 36 O     0.00134   -0.01508    0.05157
 37 Ti   -0.00447   -0.00992   -0.09680
 38 Ti   -0.00007   -0.00367   -0.03379
 39 O     0.02005   -0.00305    0.00610
 40 O    -0.00832    0.00146    0.00673
 41 O    -0.00657   -0.01205    0.15400
 42 O     0.00741   -0.01465    0.10393
 43 Ti    0.10335   -0.13830   -0.15946
 44 Ti    0.04398    0.41840    0.35363
 45 O    -0.33206    0.41692    0.41325
 46 O     0.32619    0.30182    0.27617
 47 O    -0.02804   -0.03489    0.14189
 48 O     0.00008   -0.00061    1.97717
 49 Ti   -0.00016   -0.00036   -3.01375
 50 Ti    0.00010    0.00216    3.25412
 51 O    -2.34347   -0.00039   -1.02086
 52 O     2.34320   -0.00034   -1.02080
 53 O    -0.00130    0.01575    0.70289
 54 O    -0.00041   -0.00058   -1.94879
 55 Ti    0.00574   -0.00858    2.38334
 56 Ti   -0.00532   -0.05293   -0.31420
 57 O    -0.71301    0.02885   -0.03891
 58 O     0.70638    0.02611   -0.05337
 59 O    -0.00857    0.04664   -1.24834
 60 O     0.00562   -0.00788    0.02691
 61 Ti    0.00112    0.01116   -0.09208
 62 Ti   -0.00744    0.01052   -0.03663
 63 O     0.00757   -0.01311    0.01273
 64 O    -0.00452    0.00417   -0.00199
 65 O     0.00480   -0.01478    0.12921
 66 O     0.01627   -0.02254    0.08232
 67 Ti   -0.16431    0.19668   -0.10987
 68 Ti    0.17909    0.17107   -0.14748
 69 O    -0.21923   -0.29842   -0.08156
 70 O     0.20730   -0.42328    0.05216
 71 O     0.03462   -0.08707   -0.02311
 72 N    -0.50778   -0.04804    0.32323
 73 N     1.13120   -0.83033    1.17489
 74 O    -0.58447    0.38816   -2.19437

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.118844    3.537441   26.296314    ( 0.0000,  0.0000,  0.0000)
  73 N      3.565461    3.975161   25.385247    ( 0.0000,  0.0000,  0.0000)
  74 O      3.168798    4.835098   23.680972    ( 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  16:13:08  -4.10   +inf  -615.784970    4      1      
iter:   2  16:16:14  -3.74  -3.18  -615.759433    3      1      
iter:   3  16:19:21  -4.29  -2.93  -615.762459    3      1      
iter:   4  16:22:26  -4.95  -3.73  -615.756888    3      1      
iter:   5  16:25:32  -4.67  -4.11  -615.755122    3      1      
iter:   6  16:28:39  -5.04  -3.92  -615.758096    3      1      
iter:   7  16:31:45  -5.41  -4.13  -615.757486    2      1      
iter:   8  16:34:51  -5.86  -4.30  -615.756586    3      1      
iter:   9  16:37:57  -5.63  -4.61  -615.756778    3      1      
iter:  10  16:41:03  -5.56  -4.65  -615.756804    3      1      
iter:  11  16:44:10  -5.97  -4.72  -615.756994    2      1      
iter:  12  16:47:16  -6.42  -4.84  -615.756631    3      1      
iter:  13  16:50:20  -6.57  -4.95  -615.756595    2      1      
iter:  14  16:53:23  -6.51  -5.04  -615.756606    3      1      
iter:  15  16:56:25  -6.81  -5.21  -615.756672    2      1      
iter:  16  16:59:28  -7.05  -5.32  -615.756661    2      1      
iter:  17  17:02:32  -7.05  -5.35  -615.756726    2      1      
iter:  18  17:05:36  -7.21  -5.59  -615.756671    2      1      
iter:  19  17:08:33  -7.54  -5.63  -615.756674    2      1      

Converged after 19 iterations.

Dipole moment: (-48.216367, -51.153892, -0.388377) |e|*Ang

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

Kinetic:       +665.359258
Potential:     -824.350593
External:        +0.000000
XC:            -488.173601
Entropy (-ST):   -0.488203
Local:          +31.652363
--------------------------
Free energy:   -616.000776
Extrapolated:  -615.756674

Fermi level: -7.10946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.28220    0.18869
  0   295     -7.17161    0.14457
  0   296     -7.01825    0.06369
  0   297     -5.96383    0.00000

  1   294     -7.29786    0.38581
  1   295     -7.18708    0.30438
  1   296     -7.07777    0.18730
  1   297     -5.73601    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00076    1.97554
  1 Ti   -0.00011    0.00483   -3.02057
  2 Ti    0.00006   -0.00124    3.25455
  3 O    -2.34443   -0.00031   -1.02169
  4 O     2.34419   -0.00031   -1.02168
  5 O    -0.00009   -0.00467    0.67857
  6 O    -0.00033    0.00394   -1.94926
  7 Ti    0.00364    0.00193    2.36179
  8 Ti   -0.00212    0.08353   -0.28408
  9 O    -0.66265    0.00352   -0.08051
 10 O     0.65666    0.01024   -0.09182
 11 O    -0.01027    0.02230   -1.24387
 12 O     0.00024    0.00231    0.03432
 13 Ti   -0.00231   -0.01025   -0.06451
 14 Ti    0.00110   -0.02532   -0.01241
 15 O     0.00120   -0.02621    0.00449
 16 O     0.00396   -0.01616   -0.00520
 17 O     0.01556    0.02061    0.17042
 18 O     0.00686    0.01173    0.09233
 19 Ti    0.00210   -0.03551   -0.06776
 20 Ti   -0.10271   -0.31630   -0.53250
 21 O    -0.12275    0.05883    0.06913
 22 O     0.11883    0.07414    0.05213
 23 O    -0.03230    0.08421    0.03339
 24 O    -0.00001    0.00198    1.97474
 25 Ti   -0.00005   -0.00662   -3.00779
 26 Ti    0.00008   -0.00023    3.25283
 27 O    -2.34380    0.00082   -1.02113
 28 O     2.34359    0.00087   -1.02118
 29 O    -0.00068    0.00836    0.69032
 30 O    -0.00032    0.00412   -1.94794
 31 Ti    0.00225    0.01272    2.38331
 32 Ti   -0.00418   -0.02391   -0.27529
 33 O    -0.70460    0.02576   -0.05028
 34 O     0.70111    0.02272   -0.05700
 35 O    -0.01116    0.03666   -1.23898
 36 O     0.00133   -0.01505    0.05154
 37 Ti   -0.00442   -0.00992   -0.09714
 38 Ti   -0.00009   -0.00374   -0.03415
 39 O     0.02001   -0.00302    0.00619
 40 O    -0.00827    0.00149    0.00683
 41 O    -0.00659   -0.01195    0.15403
 42 O     0.00748   -0.01451    0.10410
 43 Ti    0.10265   -0.13865   -0.15994
 44 Ti    0.04386    0.42297    0.36393
 45 O    -0.33173    0.41606    0.41391
 46 O     0.32582    0.30173    0.27788
 47 O    -0.02766   -0.03505    0.14245
 48 O     0.00008   -0.00061    1.97689
 49 Ti   -0.00016   -0.00037   -3.01399
 50 Ti    0.00010    0.00216    3.25412
 51 O    -2.34336   -0.00039   -1.02092
 52 O     2.34310   -0.00034   -1.02085
 53 O    -0.00130    0.01575    0.70272
 54 O    -0.00041   -0.00057   -1.94882
 55 Ti    0.00574   -0.00858    2.38315
 56 Ti   -0.00532   -0.05293   -0.31456
 57 O    -0.71304    0.02885   -0.03890
 58 O     0.70640    0.02611   -0.05336
 59 O    -0.00857    0.04665   -1.24839
 60 O     0.00562   -0.00784    0.02688
 61 Ti    0.00114    0.01108   -0.09247
 62 Ti   -0.00744    0.01059   -0.03718
 63 O     0.00752   -0.01308    0.01287
 64 O    -0.00447    0.00420   -0.00184
 65 O     0.00477   -0.01484    0.12951
 66 O     0.01633   -0.02267    0.08266
 67 Ti   -0.16442    0.19693   -0.11014
 68 Ti    0.17915    0.17154   -0.14745
 69 O    -0.21799   -0.29762   -0.08283
 70 O     0.20642   -0.42310    0.05185
 71 O     0.03458   -0.08709   -0.02259
 72 N    -0.65465   -0.18098    0.60853
 73 N     1.24206   -0.70639    0.90180
 74 O    -0.58674    0.38673   -2.21392

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.120886    3.535341   26.297662    ( 0.0000,  0.0000,  0.0000)
  73 N      3.562514    3.973654   25.385962    ( 0.0000,  0.0000,  0.0000)
  74 O      3.170696    4.839070   23.681567    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:16:17  -3.83   +inf  -615.760194    3      1      
iter:   2  17:19:23  -4.14  -3.65  -615.746207    3      1      
iter:   3  17:22:29  -4.56  -3.40  -615.755047    3      1      
iter:   4  17:25:35  -4.83  -4.21  -615.753554    2      1      
iter:   5  17:28:41  -4.84  -4.40  -615.753394    3      1      
iter:   6  17:31:48  -5.15  -4.46  -615.754026    3      1      
iter:   7  17:34:54  -5.36  -4.58  -615.753750    2      1      
iter:   8  17:38:00  -5.61  -4.69  -615.753463    2      1      
iter:   9  17:41:06  -5.61  -4.78  -615.753466    3      1      
iter:  10  17:44:12  -5.88  -4.86  -615.753740    2      1      
iter:  11  17:47:17  -6.14  -5.04  -615.753575    2      1      
iter:  12  17:50:23  -6.38  -5.06  -615.753728    2      1      
iter:  13  17:53:29  -6.44  -5.30  -615.753624    2      1      
iter:  14  17:56:35  -6.69  -5.37  -615.753680    2      1      
iter:  15  17:59:40  -6.89  -5.41  -615.753689    2      1      
iter:  16  18:02:46  -7.07  -5.41  -615.753692    2      1      
iter:  17  18:05:52  -7.16  -5.36  -615.753659    2      1      
iter:  18  18:08:58  -7.28  -5.43  -615.753649    2      1      
iter:  19  18:12:03  -7.33  -5.42  -615.753659    2      1      
iter:  20  18:15:09  -7.68  -5.36  -615.753641    2      1      

Converged after 20 iterations.

Dipole moment: (-48.216859, -51.154820, -0.385058) |e|*Ang

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

Kinetic:       +665.488858
Potential:     -824.453501
External:        +0.000000
XC:            -488.196426
Entropy (-ST):   -0.488153
Local:          +31.651504
--------------------------
Free energy:   -615.997717
Extrapolated:  -615.753641

Fermi level: -7.10647

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.27912    0.18866
  0   295     -7.16885    0.14469
  0   296     -7.01567    0.06387
  0   297     -5.96085    0.00000

  1   294     -7.29510    0.38593
  1   295     -7.18374    0.30405
  1   296     -7.07532    0.18790
  1   297     -5.73303    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00075    1.97527
  1 Ti   -0.00011    0.00483   -3.02074
  2 Ti    0.00006   -0.00124    3.25448
  3 O    -2.34446   -0.00031   -1.02177
  4 O     2.34421   -0.00031   -1.02175
  5 O    -0.00010   -0.00467    0.67866
  6 O    -0.00033    0.00395   -1.94920
  7 Ti    0.00364    0.00192    2.36182
  8 Ti   -0.00212    0.08352   -0.28433
  9 O    -0.66269    0.00352   -0.08049
 10 O     0.65670    0.01024   -0.09181
 11 O    -0.01027    0.02231   -1.24389
 12 O     0.00024    0.00229    0.03464
 13 Ti   -0.00232   -0.01026   -0.06515
 14 Ti    0.00108   -0.02540   -0.01276
 15 O     0.00117   -0.02629    0.00454
 16 O     0.00398   -0.01625   -0.00514
 17 O     0.01548    0.02070    0.17188
 18 O     0.00696    0.01195    0.09335
 19 Ti    0.00209   -0.03531   -0.06832
 20 Ti   -0.10135   -0.31915   -0.53437
 21 O    -0.12331    0.05903    0.06919
 22 O     0.11931    0.07427    0.05222
 23 O    -0.03202    0.08479    0.03417
 24 O    -0.00001    0.00199    1.97446
 25 Ti   -0.00005   -0.00661   -3.00796
 26 Ti    0.00008   -0.00023    3.25276
 27 O    -2.34382    0.00083   -1.02120
 28 O     2.34362    0.00088   -1.02126
 29 O    -0.00068    0.00836    0.69043
 30 O    -0.00032    0.00412   -1.94788
 31 Ti    0.00225    0.01270    2.38332
 32 Ti   -0.00418   -0.02391   -0.27562
 33 O    -0.70463    0.02578   -0.05027
 34 O     0.70114    0.02273   -0.05699
 35 O    -0.01116    0.03667   -1.23898
 36 O     0.00132   -0.01501    0.05195
 37 Ti   -0.00434   -0.01009   -0.09796
 38 Ti   -0.00012   -0.00385   -0.03483
 39 O     0.02013   -0.00296    0.00622
 40 O    -0.00836    0.00153    0.00685
 41 O    -0.00665   -0.01185    0.15536
 42 O     0.00758   -0.01442    0.10514
 43 Ti    0.10111   -0.13970   -0.16079
 44 Ti    0.04458    0.43254    0.38177
 45 O    -0.33374    0.41817    0.41573
 46 O     0.32811    0.30582    0.28210
 47 O    -0.02695   -0.03531    0.14346
 48 O     0.00008   -0.00061    1.97662
 49 Ti   -0.00016   -0.00037   -3.01416
 50 Ti    0.00010    0.00216    3.25405
 51 O    -2.34339   -0.00039   -1.02100
 52 O     2.34312   -0.00034   -1.02093
 53 O    -0.00130    0.01575    0.70282
 54 O    -0.00041   -0.00058   -1.94876
 55 Ti    0.00574   -0.00857    2.38316
 56 Ti   -0.00532   -0.05291   -0.31481
 57 O    -0.71307    0.02884   -0.03889
 58 O     0.70643    0.02610   -0.05336
 59 O    -0.00857    0.04664   -1.24838
 60 O     0.00561   -0.00786    0.02720
 61 Ti    0.00118    0.01124   -0.09340
 62 Ti   -0.00745    0.01079   -0.03810
 63 O     0.00761   -0.01304    0.01292
 64 O    -0.00453    0.00424   -0.00177
 65 O     0.00471   -0.01489    0.13089
 66 O     0.01642   -0.02296    0.08396
 67 Ti   -0.16478    0.19780   -0.11064
 68 Ti    0.17927    0.17364   -0.14825
 69 O    -0.21851   -0.29977   -0.08438
 70 O     0.20722   -0.42598    0.05168
 71 O     0.03444   -0.08765   -0.02235
 72 N    -0.73455   -0.23504    0.74743
 73 N     1.29451   -0.65714    0.76306
 74 O    -0.58797    0.37113   -2.25097

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.124679    3.529455   26.303175    ( 0.0000,  0.0000,  0.0000)
  73 N      3.555489    3.970779   25.384952    ( 0.0000,  0.0000,  0.0000)
  74 O      3.175467    4.848680   23.683182    ( 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  18:22:53  -3.01   +inf  -615.747665    4      1      
iter:   2  18:25:59  -3.18  -2.99  -615.865636    3      1      
iter:   3  18:29:05  -3.73  -2.82  -615.751816    4      1      
iter:   4  18:32:12  -4.06  -3.63  -615.755033    3      1      
iter:   5  18:35:18  -4.19  -3.52  -615.747205    3      1      
iter:   6  18:38:25  -4.39  -3.95  -615.747023    3      1      
iter:   7  18:41:31  -4.28  -4.00  -615.745694    3      1      
iter:   8  18:44:38  -4.23  -4.32  -615.746268    3      1      
iter:   9  18:47:44  -4.49  -4.30  -615.746070    3      1      
iter:  10  18:50:51  -4.98  -4.37  -615.745956    3      1      
iter:  11  18:53:57  -5.07  -4.43  -615.746647    3      1      
iter:  12  18:57:02  -5.31  -4.39  -615.745358    3      1      
iter:  13  19:00:06  -5.42  -4.61  -615.745938    3      1      
iter:  14  19:03:10  -5.59  -4.84  -615.745861    2      1      
iter:  15  19:06:13  -5.86  -4.92  -615.745788    3      1      
iter:  16  19:09:17  -5.68  -5.06  -615.745805    3      1      
iter:  17  19:12:21  -6.26  -4.95  -615.745701    3      1      
iter:  18  19:15:24  -6.31  -5.07  -615.745917    3      1      
iter:  19  19:18:28  -6.54  -5.09  -615.745877    2      1      
iter:  20  19:21:31  -6.95  -5.14  -615.745786    2      1      
iter:  21  19:24:35  -6.48  -5.30  -615.745769    2      1      
iter:  22  19:27:37  -6.82  -5.32  -615.745816    3      1      
iter:  23  19:30:35  -7.17  -5.58  -615.745832    2      1      
iter:  24  19:33:32  -7.78  -5.66  -615.745774    2      1      

Converged after 24 iterations.

Dipole moment: (-48.218707, -51.156972, -0.375809) |e|*Ang

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

Kinetic:       +664.933221
Potential:     -824.007403
External:        +0.000000
XC:            -488.078924
Entropy (-ST):   -0.487645
Local:          +31.651155
--------------------------
Free energy:   -615.989596
Extrapolated:  -615.745774

Fermi level: -7.09779

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.27036    0.18864
  0   295     -7.16029    0.14475
  0   296     -7.00822    0.06443
  0   297     -5.95230    0.00000

  1   294     -7.28720    0.38632
  1   295     -7.17373    0.30277
  1   296     -7.06821    0.18960
  1   297     -5.72448    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00075    1.97550
  1 Ti   -0.00011    0.00483   -3.02068
  2 Ti    0.00006   -0.00124    3.25491
  3 O    -2.34461   -0.00031   -1.02183
  4 O     2.34436   -0.00031   -1.02182
  5 O    -0.00010   -0.00467    0.67885
  6 O    -0.00033    0.00395   -1.94927
  7 Ti    0.00363    0.00192    2.36195
  8 Ti   -0.00212    0.08350   -0.28487
  9 O    -0.66283    0.00351   -0.08046
 10 O     0.65685    0.01024   -0.09177
 11 O    -0.01027    0.02233   -1.24384
 12 O     0.00023    0.00218    0.03575
 13 Ti   -0.00233   -0.01041   -0.06711
 14 Ti    0.00101   -0.02545   -0.01430
 15 O     0.00117   -0.02639    0.00470
 16 O     0.00396   -0.01636   -0.00494
 17 O     0.01530    0.02106    0.17639
 18 O     0.00719    0.01264    0.09665
 19 Ti    0.00204   -0.03527   -0.07111
 20 Ti   -0.09794   -0.32823   -0.54157
 21 O    -0.12517    0.05954    0.06863
 22 O     0.12089    0.07470    0.05179
 23 O    -0.03136    0.08695    0.03395
 24 O    -0.00001    0.00199    1.97468
 25 Ti   -0.00004   -0.00661   -3.00791
 26 Ti    0.00008   -0.00023    3.25319
 27 O    -2.34397    0.00083   -1.02127
 28 O     2.34376    0.00088   -1.02132
 29 O    -0.00069    0.00837    0.69067
 30 O    -0.00032    0.00412   -1.94793
 31 Ti    0.00226    0.01269    2.38346
 32 Ti   -0.00418   -0.02391   -0.27632
 33 O    -0.70478    0.02580   -0.05022
 34 O     0.70129    0.02275   -0.05694
 35 O    -0.01116    0.03670   -1.23889
 36 O     0.00128   -0.01493    0.05345
 37 Ti   -0.00417   -0.01015   -0.10031
 38 Ti   -0.00018   -0.00398   -0.03676
 39 O     0.02044   -0.00288    0.00637
 40 O    -0.00861    0.00157    0.00700
 41 O    -0.00666   -0.01177    0.15944
 42 O     0.00787   -0.01437    0.10885
 43 Ti    0.09740   -0.14220   -0.16484
 44 Ti    0.04711    0.45405    0.40558
 45 O    -0.33954    0.42521    0.42021
 46 O     0.33447    0.31765    0.29232
 47 O    -0.02522   -0.03592    0.14499
 48 O     0.00008   -0.00061    1.97685
 49 Ti   -0.00016   -0.00038   -3.01412
 50 Ti    0.00010    0.00215    3.25448
 51 O    -2.34354   -0.00039   -1.02106
 52 O     2.34327   -0.00034   -1.02099
 53 O    -0.00131    0.01575    0.70301
 54 O    -0.00041   -0.00059   -1.94881
 55 Ti    0.00574   -0.00855    2.38329
 56 Ti   -0.00531   -0.05289   -0.31535
 57 O    -0.71323    0.02882   -0.03883
 58 O     0.70658    0.02609   -0.05331
 59 O    -0.00856    0.04662   -1.24829
 60 O     0.00560   -0.00779    0.02829
 61 Ti    0.00125    0.01144   -0.09588
 62 Ti   -0.00747    0.01102   -0.04054
 63 O     0.00780   -0.01300    0.01309
 64 O    -0.00464    0.00429   -0.00154
 65 O     0.00461   -0.01499    0.13498
 66 O     0.01663   -0.02372    0.08761
 67 Ti   -0.16512    0.20033   -0.11325
 68 Ti    0.17921    0.17993   -0.15188
 69 O    -0.22127   -0.30757   -0.08702
 70 O     0.21058   -0.43498    0.05307
 71 O     0.03402   -0.08955   -0.02313
 72 N    -0.57088   -0.07126    0.47533
 73 N     1.10788   -0.86788    1.01072
 74 O    -0.56818    0.35792   -2.30519

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.128221    3.526902   26.305139    ( 0.0000,  0.0000,  0.0000)
  73 N      3.549006    3.967054   25.385476    ( 0.0000,  0.0000,  0.0000)
  74 O      3.178773    4.855123   23.684005    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:41:17  -3.28   +inf  -615.771717    4      1      
iter:   2  19:44:23  -3.37  -3.14  -615.746220    4      1      
iter:   3  19:47:30  -3.86  -2.88  -615.746637    3      1      
iter:   4  19:50:36  -4.23  -3.64  -615.740034    3      1      
iter:   5  19:53:43  -4.18  -3.99  -615.737508    3      1      
iter:   6  19:56:49  -4.42  -3.76  -615.741226    3      1      
iter:   7  19:59:55  -4.78  -4.02  -615.740571    2      1      
iter:   8  20:03:02  -5.06  -4.13  -615.739283    3      1      
iter:   9  20:06:07  -5.00  -4.45  -615.739472    3      1      
iter:  10  20:09:10  -5.12  -4.53  -615.739760    3      1      
iter:  11  20:12:15  -5.45  -4.57  -615.739278    3      1      
iter:  12  20:15:19  -5.69  -4.70  -615.739495    2      1      
iter:  13  20:18:22  -5.86  -4.85  -615.739222    2      1      
iter:  14  20:21:26  -6.02  -4.84  -615.739518    2      1      
iter:  15  20:24:30  -6.26  -5.09  -615.739372    2      1      
iter:  16  20:27:36  -6.34  -5.16  -615.739513    2      1      
iter:  17  20:30:41  -6.49  -5.22  -615.739400    2      1      
iter:  18  20:33:44  -6.76  -5.29  -615.739445    2      1      
iter:  19  20:36:49  -6.93  -5.39  -615.739479    2      1      
iter:  20  20:39:52  -7.18  -5.36  -615.739423    2      1      
iter:  21  20:42:55  -7.28  -5.54  -615.739472    2      1      
iter:  22  20:45:58  -7.49  -5.56  -615.739468    2      1      

Converged after 22 iterations.

Dipole moment: (-48.219647, -51.158771, -0.368905) |e|*Ang

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

Kinetic:       +665.343456
Potential:     -824.334734
External:        +0.000000
XC:            -488.155867
Entropy (-ST):   -0.487318
Local:          +31.651335
--------------------------
Free energy:   -615.983127
Extrapolated:  -615.739468

Fermi level: -7.09127

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.26384    0.18864
  0   295     -7.15394    0.14483
  0   296     -7.00246    0.06478
  0   297     -5.94592    0.00000

  1   294     -7.28110    0.38653
  1   295     -7.16637    0.30196
  1   296     -7.06270    0.19070
  1   297     -5.71810    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00076    1.97583
  1 Ti   -0.00011    0.00483   -3.02047
  2 Ti    0.00006   -0.00125    3.25535
  3 O    -2.34468   -0.00031   -1.02159
  4 O     2.34443   -0.00031   -1.02158
  5 O    -0.00010   -0.00467    0.67905
  6 O    -0.00033    0.00395   -1.94929
  7 Ti    0.00363    0.00196    2.36195
  8 Ti   -0.00212    0.08348   -0.28525
  9 O    -0.66290    0.00352   -0.08039
 10 O     0.65692    0.01025   -0.09171
 11 O    -0.01027    0.02235   -1.24384
 12 O     0.00022    0.00212    0.03635
 13 Ti   -0.00236   -0.01052   -0.06827
 14 Ti    0.00098   -0.02539   -0.01519
 15 O     0.00119   -0.02651    0.00492
 16 O     0.00394   -0.01647   -0.00471
 17 O     0.01516    0.02129    0.17898
 18 O     0.00738    0.01302    0.09829
 19 Ti    0.00206   -0.03523   -0.07310
 20 Ti   -0.09541   -0.33272   -0.54593
 21 O    -0.12599    0.05985    0.06823
 22 O     0.12157    0.07485    0.05148
 23 O    -0.03082    0.08813    0.03533
 24 O    -0.00000    0.00199    1.97501
 25 Ti   -0.00004   -0.00661   -3.00772
 26 Ti    0.00008   -0.00023    3.25361
 27 O    -2.34405    0.00083   -1.02103
 28 O     2.34383    0.00088   -1.02108
 29 O    -0.00069    0.00837    0.69089
 30 O    -0.00032    0.00412   -1.94796
 31 Ti    0.00226    0.01262    2.38346
 32 Ti   -0.00418   -0.02393   -0.27678
 33 O    -0.70485    0.02581   -0.05015
 34 O     0.70136    0.02274   -0.05688
 35 O    -0.01116    0.03672   -1.23888
 36 O     0.00125   -0.01487    0.05426
 37 Ti   -0.00405   -0.01009   -0.10159
 38 Ti   -0.00018   -0.00404   -0.03769
 39 O     0.02063   -0.00275    0.00664
 40 O    -0.00876    0.00167    0.00726
 41 O    -0.00672   -0.01157    0.16174
 42 O     0.00808   -0.01417    0.11108
 43 Ti    0.09469   -0.14303   -0.16732
 44 Ti    0.04735    0.46869    0.42640
 45 O    -0.34230    0.42827    0.42268
 46 O     0.33764    0.32431    0.29905
 47 O    -0.02383   -0.03632    0.14679
 48 O     0.00007   -0.00062    1.97718
 49 Ti   -0.00016   -0.00038   -3.01393
 50 Ti    0.00010    0.00216    3.25491
 51 O    -2.34361   -0.00039   -1.02083
 52 O     2.34334   -0.00034   -1.02076
 53 O    -0.00131    0.01575    0.70320
 54 O    -0.00041   -0.00059   -1.94884
 55 Ti    0.00574   -0.00853    2.38328
 56 Ti   -0.00531   -0.05287   -0.31572
 57 O    -0.71331    0.02881   -0.03877
 58 O     0.70666    0.02608   -0.05325
 59 O    -0.00856    0.04661   -1.24827
 60 O     0.00559   -0.00775    0.02891
 61 Ti    0.00125    0.01147   -0.09721
 62 Ti   -0.00745    0.01104   -0.04208
 63 O     0.00794   -0.01300    0.01345
 64 O    -0.00473    0.00429   -0.00116
 65 O     0.00453   -0.01518    0.13754
 66 O     0.01676   -0.02429    0.08977
 67 Ti   -0.16460    0.20118   -0.11500
 68 Ti    0.17851    0.18295   -0.15423
 69 O    -0.22168   -0.31146   -0.08953
 70 O     0.21146   -0.43946    0.05281
 71 O     0.03374   -0.09067   -0.02267
 72 N    -0.72459   -0.22660    0.85469
 73 N     1.29765   -0.71298    0.64092
 74 O    -0.56329    0.35309   -2.31478

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.127749    3.528107   26.305527    ( 0.0000,  0.0000,  0.0000)
  73 N      3.549640    3.966790   25.383719    ( 0.0000,  0.0000,  0.0000)
  74 O      3.178240    4.853729   23.683935    ( 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  20:54:08  -4.29   +inf  -615.733493    4      1      
iter:   2  20:57:14  -4.06  -3.35  -615.779509    3      1      
iter:   3  21:00:20  -4.65  -3.12  -615.740056    3      1      
iter:   4  21:03:26  -5.14  -4.30  -615.739842    3      1      
iter:   5  21:06:33  -5.28  -4.38  -615.741201    3      1      
iter:   6  21:09:39  -5.27  -4.19  -615.739141    3      1      
iter:   7  21:12:43  -5.84  -4.57  -615.739886    2      1      
iter:   8  21:15:48  -5.84  -4.67  -615.739853    3      1      
iter:   9  21:18:52  -5.91  -4.71  -615.739813    3      1      
iter:  10  21:21:56  -6.18  -4.74  -615.739700    2      1      
iter:  11  21:24:59  -6.21  -4.93  -615.739560    3      1      
iter:  12  21:28:03  -6.57  -5.11  -615.739790    2      1      
iter:  13  21:31:08  -6.77  -4.94  -615.739669    2      1      
iter:  14  21:34:13  -6.86  -5.15  -615.739610    2      1      
iter:  15  21:37:17  -7.07  -5.38  -615.739575    2      1      
iter:  16  21:40:18  -7.42  -5.43  -615.739571    2      1      

Converged after 16 iterations.

Dipole moment: (-48.219668, -51.158463, -0.368763) |e|*Ang

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

Kinetic:       +665.097206
Potential:     -824.135654
External:        +0.000000
XC:            -488.107897
Entropy (-ST):   -0.487232
Local:          +31.650390
--------------------------
Free energy:   -615.983187
Extrapolated:  -615.739571

Fermi level: -7.09115

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.26374    0.18864
  0   295     -7.15363    0.14473
  0   296     -7.00235    0.06479
  0   297     -5.94586    0.00000

  1   294     -7.28103    0.38656
  1   295     -7.16617    0.30188
  1   296     -7.06258    0.19069
  1   297     -5.71804    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00076    1.97595
  1 Ti   -0.00011    0.00483   -3.02048
  2 Ti    0.00006   -0.00124    3.25542
  3 O    -2.34470   -0.00031   -1.02151
  4 O     2.34445   -0.00031   -1.02150
  5 O    -0.00010   -0.00467    0.67913
  6 O    -0.00033    0.00396   -1.94946
  7 Ti    0.00363    0.00192    2.36224
  8 Ti   -0.00212    0.08350   -0.28494
  9 O    -0.66290    0.00351   -0.08047
 10 O     0.65692    0.01024   -0.09179
 11 O    -0.01027    0.02235   -1.24383
 12 O     0.00022    0.00215    0.03644
 13 Ti   -0.00235   -0.01053   -0.06812
 14 Ti    0.00098   -0.02552   -0.01503
 15 O     0.00120   -0.02645    0.00487
 16 O     0.00394   -0.01643   -0.00476
 17 O     0.01519    0.02131    0.17921
 18 O     0.00734    0.01304    0.09866
 19 Ti    0.00200   -0.03514   -0.07329
 20 Ti   -0.09571   -0.33285   -0.54615
 21 O    -0.12615    0.05982    0.06794
 22 O     0.12174    0.07489    0.05119
 23 O    -0.03092    0.08833    0.03505
 24 O    -0.00001    0.00199    1.97513
 25 Ti   -0.00004   -0.00660   -3.00772
 26 Ti    0.00008   -0.00023    3.25369
 27 O    -2.34407    0.00083   -1.02094
 28 O     2.34386    0.00088   -1.02100
 29 O    -0.00069    0.00837    0.69098
 30 O    -0.00032    0.00412   -1.94811
 31 Ti    0.00226    0.01268    2.38374
 32 Ti   -0.00418   -0.02392   -0.27648
 33 O    -0.70487    0.02582   -0.05022
 34 O     0.70138    0.02276   -0.05695
 35 O    -0.01116    0.03672   -1.23883
 36 O     0.00126   -0.01488    0.05436
 37 Ti   -0.00407   -0.01013   -0.10148
 38 Ti   -0.00022   -0.00409   -0.03774
 39 O     0.02069   -0.00278    0.00660
 40 O    -0.00882    0.00166    0.00724
 41 O    -0.00668   -0.01167    0.16178
 42 O     0.00802   -0.01432    0.11120
 43 Ti    0.09498   -0.14379   -0.16771
 44 Ti    0.04735    0.46400    0.41584
 45 O    -0.34275    0.42946    0.42240
 46 O     0.33818    0.32506    0.29801
 47 O    -0.02403   -0.03623    0.14677
 48 O     0.00007   -0.00061    1.97730
 49 Ti   -0.00016   -0.00039   -3.01393
 50 Ti    0.00010    0.00215    3.25498
 51 O    -2.34363   -0.00039   -1.02074
 52 O     2.34337   -0.00034   -1.02067
 53 O    -0.00131    0.01575    0.70328
 54 O    -0.00041   -0.00059   -1.94900
 55 Ti    0.00574   -0.00855    2.38357
 56 Ti   -0.00531   -0.05289   -0.31541
 57 O    -0.71332    0.02881   -0.03883
 58 O     0.70667    0.02607   -0.05331
 59 O    -0.00856    0.04660   -1.24821
 60 O     0.00559   -0.00780    0.02898
 61 Ti    0.00131    0.01154   -0.09714
 62 Ti   -0.00750    0.01122   -0.04184
 63 O     0.00801   -0.01303    0.01334
 64 O    -0.00482    0.00426   -0.00127
 65 O     0.00457   -0.01509    0.13762
 66 O     0.01671   -0.02419    0.08981
 67 Ti   -0.16484    0.20182   -0.11542
 68 Ti    0.17875    0.18326   -0.15496
 69 O    -0.22285   -0.31263   -0.08830
 70 O     0.21236   -0.44020    0.05341
 71 O     0.03376   -0.09080   -0.02284
 72 N    -0.62538   -0.14690    0.64813
 73 N     1.21217   -0.80489    0.84294
 74 O    -0.56254    0.35913   -2.31209

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.130315    3.529497   26.308289    ( 0.0000,  0.0000,  0.0000)
  73 N      3.545342    3.961997   25.378904    ( 0.0000,  0.0000,  0.0000)
  74 O      3.179884    4.855594   23.684614    ( 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  21:48:46  -3.31   +inf  -615.725516    4      1      
iter:   2  21:51:53  -3.64  -3.36  -615.770755    3      1      
iter:   3  21:54:59  -4.01  -3.13  -615.733458    3      1      
iter:   4  21:58:06  -4.24  -4.13  -615.732548    3      1      
iter:   5  22:01:10  -4.39  -4.26  -615.734834    2      1      
iter:   6  22:04:13  -4.44  -4.02  -615.732814    3      1      
iter:   7  22:07:17  -4.54  -4.41  -615.732678    3      1      
iter:   8  22:10:21  -4.75  -4.55  -615.732979    2      1      
iter:   9  22:13:25  -5.07  -4.54  -615.732683    2      1      
iter:  10  22:16:29  -5.27  -4.67  -615.732206    1      1      
iter:  11  22:19:33  -5.36  -4.87  -615.732353    2      1      
iter:  12  22:22:36  -5.46  -5.10  -615.732524    2      1      
iter:  13  22:25:39  -5.65  -5.08  -615.732413    2      1      
iter:  14  22:28:42  -5.78  -5.14  -615.732319    2      1      
iter:  15  22:31:45  -6.15  -4.92  -615.732504    2      1      
iter:  16  22:34:49  -6.56  -5.21  -615.732480    2      1      
iter:  17  22:37:51  -6.60  -5.20  -615.732413    2      1      
iter:  18  22:40:55  -6.66  -5.25  -615.732413    2      1      
iter:  19  22:43:58  -6.69  -5.31  -615.732452    2      1      
iter:  20  22:47:02  -7.11  -5.10  -615.732397    2      1      
iter:  21  22:50:01  -7.23  -5.15  -615.732414    2      1      
iter:  22  22:52:58  -7.53  -5.09  -615.732444    2      1      

Converged after 22 iterations.

Dipole moment: (-48.220385, -51.159991, -0.360055) |e|*Ang

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

Kinetic:       +664.843807
Potential:     -823.924156
External:        +0.000000
XC:            -488.058992
Entropy (-ST):   -0.486561
Local:          +31.650177
--------------------------
Free energy:   -615.975725
Extrapolated:  -615.732444

Fermi level: -7.08308

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.25577    0.18867
  0   295     -7.14506    0.14449
  0   296     -6.99504    0.06513
  0   297     -5.93765    0.00000

  1   294     -7.27356    0.38686
  1   295     -7.15698    0.30079
  1   296     -7.05541    0.19167
  1   297     -5.70983    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00076    1.97604
  1 Ti   -0.00011    0.00484   -3.02014
  2 Ti    0.00006   -0.00124    3.25560
  3 O    -2.34489   -0.00031   -1.02170
  4 O     2.34465   -0.00031   -1.02168
  5 O    -0.00010   -0.00467    0.67924
  6 O    -0.00033    0.00396   -1.94910
  7 Ti    0.00363    0.00202    2.36183
  8 Ti   -0.00212    0.08344   -0.28563
  9 O    -0.66297    0.00353   -0.08035
 10 O     0.65699    0.01026   -0.09167
 11 O    -0.01027    0.02238   -1.24372
 12 O     0.00021    0.00208    0.03712
 13 Ti   -0.00238   -0.01105   -0.06956
 14 Ti    0.00100   -0.02546   -0.01686
 15 O     0.00125   -0.02635    0.00494
 16 O     0.00387   -0.01632   -0.00469
 17 O     0.01510    0.02151    0.18207
 18 O     0.00745    0.01353    0.10092
 19 Ti    0.00207   -0.03654   -0.07475
 20 Ti   -0.09449   -0.33842   -0.54978
 21 O    -0.12721    0.06017    0.06863
 22 O     0.12278    0.07525    0.05189
 23 O    -0.03052    0.08982    0.03590
 24 O    -0.00000    0.00199    1.97522
 25 Ti   -0.00004   -0.00661   -3.00739
 26 Ti    0.00008   -0.00024    3.25384
 27 O    -2.34426    0.00083   -1.02114
 28 O     2.34405    0.00088   -1.02119
 29 O    -0.00069    0.00836    0.69108
 30 O    -0.00032    0.00411   -1.94777
 31 Ti    0.00226    0.01256    2.38334
 32 Ti   -0.00419   -0.02391   -0.27714
 33 O    -0.70492    0.02582   -0.05012
 34 O     0.70144    0.02275   -0.05684
 35 O    -0.01115    0.03673   -1.23885
 36 O     0.00124   -0.01497    0.05528
 37 Ti   -0.00408   -0.00977   -0.10340
 38 Ti   -0.00017   -0.00354   -0.03864
 39 O     0.02081   -0.00292    0.00661
 40 O    -0.00892    0.00151    0.00723
 41 O    -0.00676   -0.01178    0.16382
 42 O     0.00815   -0.01438    0.11372
 43 Ti    0.09373   -0.14467   -0.16999
 44 Ti    0.04838    0.46506    0.40385
 45 O    -0.34587    0.43362    0.42542
 46 O     0.34165    0.33113    0.30301
 47 O    -0.02341   -0.03698    0.14990
 48 O     0.00007   -0.00062    1.97739
 49 Ti   -0.00016   -0.00039   -3.01361
 50 Ti    0.00010    0.00217    3.25514
 51 O    -2.34382   -0.00039   -1.02094
 52 O     2.34356   -0.00034   -1.02087
 53 O    -0.00131    0.01575    0.70334
 54 O    -0.00041   -0.00058   -1.94865
 55 Ti    0.00575   -0.00853    2.38324
 56 Ti   -0.00531   -0.05285   -0.31598
 57 O    -0.71339    0.02880   -0.03871
 58 O     0.70674    0.02606   -0.05318
 59 O    -0.00855    0.04660   -1.24821
 60 O     0.00558   -0.00763    0.02967
 61 Ti    0.00125    0.01181   -0.09859
 62 Ti   -0.00745    0.01064   -0.04285
 63 O     0.00797   -0.01301    0.01345
 64 O    -0.00474    0.00429   -0.00114
 65 O     0.00452   -0.01515    0.14012
 66 O     0.01678   -0.02464    0.09220
 67 Ti   -0.16409    0.20425   -0.11786
 68 Ti    0.17806    0.18690   -0.15799
 69 O    -0.22603   -0.31764   -0.08589
 70 O     0.21531   -0.44506    0.05667
 71 O     0.03365   -0.09156   -0.02266
 72 N    -0.57605   -0.08552    0.48874
 73 N     1.19083   -0.85801    1.04510
 74 O    -0.56628    0.37186   -2.30367

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.133410    3.528399   26.312055    ( 0.0000,  0.0000,  0.0000)
  73 N      3.539866    3.957781   25.375244    ( 0.0000,  0.0000,  0.0000)
  74 O      3.182893    4.860195   23.686048    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:00:41  -3.23   +inf  -615.717980    4      1      
iter:   2  23:03:48  -3.38  -3.10  -615.811897    3      1      
iter:   3  23:06:54  -3.87  -2.90  -615.727087    4      1      
iter:   4  23:10:01  -4.21  -3.78  -615.727315    2      1      
iter:   5  23:13:07  -4.41  -3.77  -615.726977    2      1      
iter:   6  23:16:13  -4.42  -3.80  -615.723885    3      1      
iter:   7  23:19:20  -4.52  -4.09  -615.722800    3      1      
iter:   8  23:22:26  -4.51  -4.23  -615.723540    3      1      
iter:   9  23:25:32  -4.62  -4.29  -615.723086    3      1      
iter:  10  23:28:38  -5.13  -4.30  -615.722573    3      1      
iter:  11  23:31:44  -5.23  -4.36  -615.722667    2      1      
iter:  12  23:34:50  -5.29  -4.47  -615.723007    2      1      
iter:  13  23:37:56  -5.46  -4.58  -615.723137    2      1      
iter:  14  23:41:02  -5.65  -4.60  -615.723008    2      1      
iter:  15  23:44:06  -5.85  -4.77  -615.723079    2      1      
iter:  16  23:47:09  -6.10  -4.95  -615.722825    2      1      
iter:  17  23:50:12  -6.41  -4.91  -615.723032    2      1      
iter:  18  23:53:15  -6.62  -5.06  -615.723044    2      1      
iter:  19  23:56:19  -6.94  -5.07  -615.723024    2      1      
iter:  20  23:59:17  -6.92  -5.14  -615.722980    2      1      
iter:  21  00:02:15  -7.31  -5.28  -615.723062    2      1      
iter:  22  00:05:12  -7.27  -5.25  -615.722982    2      1      
iter:  23  00:08:09  -7.61  -5.38  -615.723018    2      1      

Converged after 23 iterations.

Dipole moment: (-48.221597, -51.161478, -0.350004) |e|*Ang

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

Kinetic:       +664.419716
Potential:     -823.574564
External:        +0.000000
XC:            -487.974297
Entropy (-ST):   -0.485869
Local:          +31.649060
--------------------------
Free energy:   -615.965953
Extrapolated:  -615.723018

Fermi level: -7.07367

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.24644    0.18869
  0   295     -7.13520    0.14425
  0   296     -6.98668    0.06561
  0   297     -5.92862    0.00000

  1   294     -7.26491    0.38724
  1   295     -7.14619    0.29944
  1   296     -7.04731    0.19310
  1   297     -5.70080    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00076    1.97557
  1 Ti   -0.00011    0.00483   -3.02090
  2 Ti    0.00006   -0.00124    3.25564
  3 O    -2.34492   -0.00031   -1.02178
  4 O     2.34468   -0.00031   -1.02176
  5 O    -0.00010   -0.00467    0.67957
  6 O    -0.00033    0.00395   -1.94919
  7 Ti    0.00362    0.00197    2.36244
  8 Ti   -0.00212    0.08345   -0.28583
  9 O    -0.66305    0.00351   -0.08019
 10 O     0.65707    0.01025   -0.09151
 11 O    -0.01028    0.02239   -1.24361
 12 O     0.00021    0.00205    0.03808
 13 Ti   -0.00237   -0.01091   -0.07098
 14 Ti    0.00095   -0.02555   -0.01810
 15 O     0.00119   -0.02639    0.00535
 16 O     0.00393   -0.01636   -0.00427
 17 O     0.01501    0.02186    0.18610
 18 O     0.00759    0.01418    0.10425
 19 Ti    0.00200   -0.03619   -0.07748
 20 Ti   -0.09213   -0.34627   -0.55580
 21 O    -0.12890    0.06053    0.06902
 22 O     0.12436    0.07553    0.05235
 23 O    -0.03007    0.09197    0.03720
 24 O    -0.00000    0.00199    1.97475
 25 Ti   -0.00004   -0.00660   -3.00816
 26 Ti    0.00008   -0.00023    3.25391
 27 O    -2.34430    0.00083   -1.02122
 28 O     2.34409    0.00088   -1.02127
 29 O    -0.00070    0.00837    0.69150
 30 O    -0.00032    0.00413   -1.94785
 31 Ti    0.00226    0.01263    2.38398
 32 Ti   -0.00418   -0.02393   -0.27755
 33 O    -0.70502    0.02585   -0.04993
 34 O     0.70153    0.02277   -0.05666
 35 O    -0.01116    0.03675   -1.23860
 36 O     0.00122   -0.01486    0.05650
 37 Ti   -0.00397   -0.01003   -0.10532
 38 Ti   -0.00024   -0.00403   -0.04062
 39 O     0.02101   -0.00285    0.00694
 40 O    -0.00908    0.00156    0.00756
 41 O    -0.00671   -0.01178    0.16724
 42 O     0.00821   -0.01450    0.11716
 43 Ti    0.09115   -0.14826   -0.17402
 44 Ti    0.04900    0.47375    0.41008
 45 O    -0.35078    0.44058    0.42928
 46 O     0.34698    0.34124    0.31054
 47 O    -0.02220   -0.03730    0.15325
 48 O     0.00007   -0.00062    1.97692
 49 Ti   -0.00015   -0.00039   -3.01437
 50 Ti    0.00010    0.00215    3.25520
 51 O    -2.34387   -0.00039   -1.02101
 52 O     2.34360   -0.00034   -1.02094
 53 O    -0.00131    0.01575    0.70372
 54 O    -0.00041   -0.00059   -1.94874
 55 Ti    0.00574   -0.00854    2.38380
 56 Ti   -0.00530   -0.05284   -0.31627
 57 O    -0.71347    0.02879   -0.03854
 58 O     0.70681    0.02605   -0.05302
 59 O    -0.00856    0.04659   -1.24799
 60 O     0.00558   -0.00770    0.03054
 61 Ti    0.00132    0.01196   -0.10077
 62 Ti   -0.00750    0.01123   -0.04489
 63 O     0.00821   -0.01304    0.01372
 64 O    -0.00494    0.00428   -0.00082
 65 O     0.00452   -0.01523    0.14399
 66 O     0.01676   -0.02524    0.09544
 67 Ti   -0.16348    0.20760   -0.12084
 68 Ti    0.17727    0.19340   -0.16231
 69 O    -0.22987   -0.32574   -0.08436
 70 O     0.21928   -0.45302    0.05976
 71 O     0.03324   -0.09346   -0.02204
 72 N    -0.49747    0.01837    0.26348
 73 N     1.03001   -0.96798    1.24211
 74 O    -0.56799    0.39638   -2.30113

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.145707    3.526190   26.324396    ( 0.0000,  0.0000,  0.0000)
  73 N      3.516556    3.939856   25.362217    ( 0.0000,  0.0000,  0.0000)
  74 O      3.194371    4.877994   23.691973    ( 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  00:15:52  -2.07   +inf  -615.726041    5      1      
iter:   2  00:18:56  -2.41  -2.72  -615.955494    3      1      
iter:   3  00:22:00  -2.82  -2.64  -615.722966    4      1      
iter:   4  00:25:03  -3.06  -3.09  -615.710769    3      1      
iter:   5  00:28:07  -3.21  -3.19  -615.697322    3      1      
iter:   6  00:31:11  -3.23  -3.40  -615.680464    4      1      
iter:   7  00:34:16  -3.26  -3.52  -615.703905    2      1      
iter:   8  00:37:20  -3.38  -3.35  -615.692350    3      1      
iter:   9  00:40:24  -3.77  -3.66  -615.687583    3      1      
iter:  10  00:43:29  -3.88  -3.93  -615.691754    3      1      
iter:  11  00:46:33  -3.94  -3.77  -615.689193    3      1      
iter:  12  00:49:36  -4.39  -4.04  -615.688562    3      1      
iter:  13  00:52:39  -4.51  -4.19  -615.687847    2      1      
iter:  14  00:55:42  -4.67  -4.35  -615.688563    3      1      
iter:  15  00:58:46  -4.75  -4.41  -615.688097    2      1      
iter:  16  01:01:50  -4.96  -4.47  -615.688016    3      1      
iter:  17  01:04:53  -5.17  -4.56  -615.687824    3      1      
iter:  18  01:07:56  -5.37  -4.60  -615.688451    2      1      
iter:  19  01:10:58  -5.72  -4.70  -615.688468    2      1      
iter:  20  01:14:01  -5.93  -4.65  -615.688470    2      1      
iter:  21  01:17:04  -6.05  -4.75  -615.688253    2      1      
iter:  22  01:20:06  -6.19  -5.02  -615.688159    2      1      
iter:  23  01:23:09  -6.49  -5.04  -615.688181    2      1      
iter:  24  01:26:13  -6.66  -5.39  -615.688128    2      1      
iter:  25  01:29:16  -6.58  -5.39  -615.688157    2      1      
iter:  26  01:32:20  -6.61  -5.52  -615.688148    2      1      
iter:  27  01:35:21  -7.12  -5.52  -615.688203    2      1      
iter:  28  01:38:18  -7.39  -5.61  -615.688161    1      1      
iter:  29  01:41:15  -7.37  -5.77  -615.688141    2      1      
iter:  30  01:44:12  -7.55  -5.68  -615.688162    2      1      

Converged after 30 iterations.

Dipole moment: (-48.226213, -51.168049, -0.312451) |e|*Ang

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

Kinetic:       +663.411302
Potential:     -822.736508
External:        +0.000000
XC:            -487.769252
Entropy (-ST):   -0.483076
Local:          +31.647833
--------------------------
Free energy:   -615.929700
Extrapolated:  -615.688162

Fermi level: -7.03873

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.21183    0.18879
  0   295     -7.09797    0.14309
  0   296     -6.95585    0.06754
  0   297     -5.89410    0.00000

  1   294     -7.23307    0.38877
  1   295     -7.10574    0.29402
  1   296     -7.01753    0.19876
  1   297     -5.66628    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00077    1.97502
  1 Ti   -0.00010    0.00484   -3.02149
  2 Ti    0.00006   -0.00124    3.25680
  3 O    -2.34518   -0.00031   -1.02207
  4 O     2.34494   -0.00031   -1.02206
  5 O    -0.00011   -0.00466    0.67996
  6 O    -0.00033    0.00397   -1.94938
  7 Ti    0.00360    0.00203    2.36264
  8 Ti   -0.00211    0.08335   -0.28803
  9 O    -0.66348    0.00351   -0.08007
 10 O     0.65751    0.01026   -0.09139
 11 O    -0.01028    0.02247   -1.24375
 12 O     0.00018    0.00161    0.04139
 13 Ti   -0.00237   -0.01143   -0.07789
 14 Ti    0.00079   -0.02603   -0.02426
 15 O     0.00132   -0.02638    0.00619
 16 O     0.00377   -0.01632   -0.00341
 17 O     0.01454    0.02314    0.20167
 18 O     0.00819    0.01653    0.11645
 19 Ti    0.00187   -0.03743   -0.08883
 20 Ti   -0.08225   -0.37617   -0.57941
 21 O    -0.13515    0.06187    0.06883
 22 O     0.13035    0.07641    0.05237
 23 O    -0.02796    0.09980    0.04037
 24 O    -0.00000    0.00199    1.97418
 25 Ti   -0.00003   -0.00659   -3.00879
 26 Ti    0.00008   -0.00023    3.25505
 27 O    -2.34456    0.00083   -1.02151
 28 O     2.34434    0.00088   -1.02156
 29 O    -0.00071    0.00837    0.69205
 30 O    -0.00032    0.00413   -1.94802
 31 Ti    0.00228    0.01255    2.38416
 32 Ti   -0.00418   -0.02397   -0.28026
 33 O    -0.70549    0.02592   -0.04979
 34 O     0.70200    0.02282   -0.05654
 35 O    -0.01117    0.03681   -1.23864
 36 O     0.00114   -0.01472    0.06096
 37 Ti   -0.00357   -0.01005   -0.11375
 38 Ti   -0.00034   -0.00414   -0.04756
 39 O     0.02188   -0.00278    0.00771
 40 O    -0.00984    0.00153    0.00833
 41 O    -0.00668   -0.01187    0.17978
 42 O     0.00839   -0.01461    0.13077
 43 Ti    0.08070   -0.15846   -0.18972
 44 Ti    0.05096    0.51173    0.44372
 45 O    -0.36966    0.46572    0.44209
 46 O     0.36767    0.37946    0.33789
 47 O    -0.01778   -0.03901    0.16373
 48 O     0.00007   -0.00062    1.97638
 49 Ti   -0.00015   -0.00042   -3.01500
 50 Ti    0.00010    0.00215    3.25635
 51 O    -2.34413   -0.00039   -1.02130
 52 O     2.34386   -0.00034   -1.02123
 53 O    -0.00132    0.01574    0.70409
 54 O    -0.00040   -0.00061   -1.94890
 55 Ti    0.00573   -0.00853    2.38394
 56 Ti   -0.00529   -0.05273   -0.31842
 57 O    -0.71393    0.02873   -0.03842
 58 O     0.70726    0.02600   -0.05292
 59 O    -0.00855    0.04657   -1.24797
 60 O     0.00556   -0.00735    0.03373
 61 Ti    0.00129    0.01264   -0.10931
 62 Ti   -0.00750    0.01193   -0.05217
 63 O     0.00891   -0.01313    0.01452
 64 O    -0.00547    0.00422    0.00020
 65 O     0.00457   -0.01582    0.15920
 66 O     0.01658   -0.02777    0.10812
 67 Ti   -0.15753    0.21950   -0.13367
 68 Ti    0.17103    0.21764   -0.18047
 69 O    -0.24472   -0.35721   -0.07822
 70 O     0.23488   -0.48216    0.06869
 71 O     0.03138   -0.10002   -0.02180
 72 N    -0.29745    0.22748   -0.11616
 73 N     0.73078   -1.22654    1.54827
 74 O    -0.54710    0.42737   -2.39190

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.153170    3.527177   26.328728    ( 0.0000,  0.0000,  0.0000)
  73 N      3.503214    3.929386   25.355472    ( 0.0000,  0.0000,  0.0000)
  74 O      3.200452    4.885940   23.694949    ( 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  01:51:56  -2.61   +inf  -615.667534    3      1      
iter:   2  01:55:02  -3.09  -3.78  -615.673849    3      1      
iter:   3  01:58:07  -3.35  -3.83  -615.672222    2      1      
iter:   4  02:01:11  -3.53  -3.93  -615.672058    3      1      
iter:   5  02:04:15  -3.63  -4.02  -615.671540    3      1      
iter:   6  02:07:19  -3.75  -4.19  -615.672033    3      1      
iter:   7  02:10:23  -3.98  -4.28  -615.672327    2      1      
iter:   8  02:13:29  -4.25  -4.35  -615.672914    2      1      
iter:   9  02:16:33  -4.40  -4.40  -615.671147    2      1      
iter:  10  02:19:38  -4.59  -4.40  -615.671819    2      1      
iter:  11  02:22:42  -4.63  -4.55  -615.671927    2      1      
iter:  12  02:25:46  -4.88  -4.43  -615.672269    2      1      
iter:  13  02:28:49  -5.12  -4.71  -615.672747    2      1      
iter:  14  02:31:52  -5.32  -4.58  -615.672815    2      1      
iter:  15  02:34:54  -5.29  -4.56  -615.672912    2      1      
iter:  16  02:37:57  -5.47  -4.51  -615.672528    3      1      
iter:  17  02:41:01  -5.84  -4.65  -615.672584    2      1      
iter:  18  02:44:03  -5.94  -4.68  -615.672215    2      1      
iter:  19  02:47:05  -5.93  -4.75  -615.672443    3      1      
iter:  20  02:50:08  -6.23  -4.80  -615.672102    2      1      
iter:  21  02:53:11  -6.54  -4.89  -615.672291    2      1      
iter:  22  02:56:13  -6.59  -5.24  -615.672253    2      1      
iter:  23  02:59:15  -6.69  -5.40  -615.672322    2      1      
iter:  24  03:02:18  -6.97  -5.49  -615.672307    2      1      
iter:  25  03:05:20  -7.22  -5.58  -615.672279    2      1      
iter:  26  03:08:23  -7.33  -5.57  -615.672268    2      1      
iter:  27  03:11:25  -7.37  -5.58  -615.672321    2      1      
iter:  28  03:14:27  -7.81  -5.63  -615.672294    2      1      

Converged after 28 iterations.

Dipole moment: (-48.228475, -51.171469, -0.292638) |e|*Ang

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

Kinetic:       +663.394488
Potential:     -822.709158
External:        +0.000000
XC:            -487.764993
Entropy (-ST):   -0.481567
Local:          +31.648154
--------------------------
Free energy:   -615.913077
Extrapolated:  -615.672294

Fermi level: -7.02030

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.19366    0.18886
  0   295     -7.07809    0.14235
  0   296     -6.93954    0.06853
  0   297     -5.87591    0.00000

  1   294     -7.21622    0.38953
  1   295     -7.08441    0.29111
  1   296     -7.00181    0.20174
  1   297     -5.64809    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00077    1.97488
  1 Ti   -0.00010    0.00485   -3.02168
  2 Ti    0.00006   -0.00124    3.25737
  3 O    -2.34539   -0.00031   -1.02218
  4 O     2.34514   -0.00031   -1.02216
  5 O    -0.00011   -0.00466    0.68033
  6 O    -0.00033    0.00398   -1.94941
  7 Ti    0.00359    0.00205    2.36289
  8 Ti   -0.00211    0.08332   -0.28908
  9 O    -0.66371    0.00351   -0.07998
 10 O     0.65774    0.01026   -0.09129
 11 O    -0.01028    0.02252   -1.24374
 12 O     0.00016    0.00142    0.04322
 13 Ti   -0.00235   -0.01169   -0.08150
 14 Ti    0.00070   -0.02621   -0.02775
 15 O     0.00136   -0.02638    0.00664
 16 O     0.00373   -0.01627   -0.00298
 17 O     0.01426    0.02376    0.20956
 18 O     0.00853    0.01776    0.12294
 19 Ti    0.00181   -0.03812   -0.09458
 20 Ti   -0.07684   -0.39067   -0.59077
 21 O    -0.13819    0.06241    0.06914
 22 O     0.13336    0.07667    0.05271
 23 O    -0.02673    0.10374    0.04259
 24 O    -0.00000    0.00199    1.97404
 25 Ti   -0.00003   -0.00658   -3.00899
 26 Ti    0.00008   -0.00023    3.25562
 27 O    -2.34477    0.00083   -1.02161
 28 O     2.34455    0.00088   -1.02166
 29 O    -0.00072    0.00838    0.69250
 30 O    -0.00032    0.00413   -1.94803
 31 Ti    0.00229    0.01253    2.38442
 32 Ti   -0.00418   -0.02398   -0.28150
 33 O    -0.70573    0.02596   -0.04967
 34 O     0.70224    0.02285   -0.05642
 35 O    -0.01117    0.03685   -1.23855
 36 O     0.00110   -0.01465    0.06336
 37 Ti   -0.00335   -0.00992   -0.11804
 38 Ti   -0.00036   -0.00411   -0.05138
 39 O     0.02229   -0.00274    0.00808
 40 O    -0.01020    0.00149    0.00867
 41 O    -0.00661   -0.01191    0.18605
 42 O     0.00827   -0.01460    0.13800
 43 Ti    0.07505   -0.16361   -0.19774
 44 Ti    0.05177    0.52919    0.45934
 45 O    -0.37875    0.47768    0.44785
 46 O     0.37757    0.39823    0.35153
 47 O    -0.01558   -0.03973    0.16945
 48 O     0.00007   -0.00062    1.97624
 49 Ti   -0.00015   -0.00043   -3.01521
 50 Ti    0.00010    0.00215    3.25692
 51 O    -2.34434   -0.00039   -1.02141
 52 O     2.34406   -0.00034   -1.02134
 53 O    -0.00132    0.01573    0.70446
 54 O    -0.00040   -0.00061   -1.94892
 55 Ti    0.00573   -0.00853    2.38419
 56 Ti   -0.00528   -0.05270   -0.31941
 57 O    -0.71417    0.02870   -0.03829
 58 O     0.70749    0.02597   -0.05280
 59 O    -0.00854    0.04655   -1.24788
 60 O     0.00555   -0.00724    0.03551
 61 Ti    0.00115    0.01287   -0.11371
 62 Ti   -0.00746    0.01214   -0.05610
 63 O     0.00924   -0.01319    0.01488
 64 O    -0.00571    0.00419    0.00073
 65 O     0.00473   -0.01612    0.16714
 66 O     0.01623   -0.02909    0.11484
 67 Ti   -0.15234    0.22553   -0.14025
 68 Ti    0.16574    0.23003   -0.18970
 69 O    -0.25213   -0.37355   -0.07299
 70 O     0.24288   -0.49541    0.07287
 71 O     0.03005   -0.10340   -0.02124
 72 N    -0.34765    0.17105    0.04675
 73 N     0.78256   -1.19585    1.43053
 74 O    -0.52914    0.42067   -2.42518

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.168707    3.528806   26.335161    ( 0.0000,  0.0000,  0.0000)
  73 N      3.476242    3.911122   25.344665    ( 0.0000,  0.0000,  0.0000)
  74 O      3.212874    4.899279   23.703489    ( 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  03:35:53  -2.07   +inf  -615.627832    3      1      
iter:   2  03:39:00  -2.54  -3.42  -615.622806    3      1      
iter:   3  03:42:05  -2.81  -3.39  -615.637868    3      1      
iter:   4  03:45:09  -3.00  -3.53  -615.632203    3      1      
iter:   5  03:48:13  -3.09  -3.71  -615.631761    3      1      
iter:   6  03:51:16  -3.21  -3.82  -615.632792    3      1      
iter:   7  03:54:20  -3.43  -3.91  -615.631879    3      1      
iter:   8  03:57:25  -3.71  -3.98  -615.634142    2      1      
iter:   9  04:00:29  -3.86  -4.02  -615.633499    2      1      
iter:  10  04:03:34  -4.05  -4.09  -615.633110    2      1      
iter:  11  04:06:38  -4.23  -4.26  -615.631934    2      1      
iter:  12  04:09:43  -4.36  -4.27  -615.632303    2      1      
iter:  13  04:12:47  -4.32  -4.33  -615.633273    2      1      
iter:  14  04:15:53  -4.58  -4.47  -615.633502    2      1      
iter:  15  04:18:57  -4.84  -4.52  -615.633339    3      1      
iter:  16  04:22:01  -5.14  -4.79  -615.632894    2      1      
iter:  17  04:25:05  -5.24  -4.74  -615.633144    2      1      
iter:  18  04:28:08  -5.51  -4.90  -615.633055    2      1      
iter:  19  04:31:10  -5.57  -4.89  -615.633182    1      1      
iter:  20  04:34:14  -5.80  -5.02  -615.633271    2      1      
iter:  21  04:37:17  -6.12  -5.13  -615.633338    2      1      
iter:  22  04:40:20  -6.13  -5.29  -615.633260    2      1      
iter:  23  04:43:25  -6.35  -5.37  -615.633280    2      1      
iter:  24  04:46:29  -6.45  -5.43  -615.633301    2      1      
iter:  25  04:49:32  -6.67  -5.59  -615.633294    2      1      
iter:  26  04:52:35  -6.95  -5.63  -615.633318    2      1      
iter:  27  04:55:38  -6.93  -5.69  -615.633291    2      1      
iter:  28  04:58:42  -7.19  -5.71  -615.633335    2      1      
iter:  29  05:01:45  -7.31  -5.78  -615.633315    2      1      
iter:  30  05:04:48  -7.49  -5.96  -615.633322    2      1      

Converged after 30 iterations.

Dipole moment: (-48.232948, -51.177901, -0.252330) |e|*Ang

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

Kinetic:       +663.515616
Potential:     -822.769183
External:        +0.000000
XC:            -487.791688
Entropy (-ST):   -0.478023
Local:          +31.650944
--------------------------
Free energy:   -615.872333
Extrapolated:  -615.633322

Fermi level: -6.98266

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.15680    0.18908
  0   295     -7.03635    0.14024
  0   296     -6.90641    0.07069
  0   297     -5.83889    0.00000

  1   294     -7.18219    0.39125
  1   295     -7.04029    0.28453
  1   296     -6.96991    0.20807
  1   297     -5.61106    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00078    1.97472
  1 Ti   -0.00010    0.00486   -3.02223
  2 Ti    0.00006   -0.00124    3.25859
  3 O    -2.34577   -0.00031   -1.02237
  4 O     2.34552   -0.00031   -1.02236
  5 O    -0.00012   -0.00465    0.68111
  6 O    -0.00033    0.00399   -1.94953
  7 Ti    0.00357    0.00214    2.36340
  8 Ti   -0.00211    0.08320   -0.29143
  9 O    -0.66423    0.00350   -0.07973
 10 O     0.65826    0.01027   -0.09105
 11 O    -0.01028    0.02261   -1.24372
 12 O     0.00013    0.00093    0.04732
 13 Ti   -0.00224   -0.01221   -0.08970
 14 Ti    0.00047   -0.02664   -0.03557
 15 O     0.00155   -0.02625    0.00780
 16 O     0.00353   -0.01598   -0.00193
 17 O     0.01372    0.02522    0.22761
 18 O     0.00917    0.02043    0.13745
 19 Ti    0.00176   -0.04021   -0.10771
 20 Ti   -0.06567   -0.42288   -0.61621
 21 O    -0.14509    0.06381    0.06993
 22 O     0.14042    0.07709    0.05344
 23 O    -0.02422    0.11261    0.04646
 24 O     0.00000    0.00199    1.97388
 25 Ti   -0.00003   -0.00658   -3.00960
 26 Ti    0.00009   -0.00023    3.25681
 27 O    -2.34515    0.00084   -1.02181
 28 O     2.34493    0.00088   -1.02186
 29 O    -0.00073    0.00839    0.69347
 30 O    -0.00033    0.00414   -1.94813
 31 Ti    0.00231    0.01242    2.38494
 32 Ti   -0.00419   -0.02403   -0.28436
 33 O    -0.70629    0.02603   -0.04941
 34 O     0.70281    0.02290   -0.05616
 35 O    -0.01118    0.03691   -1.23845
 36 O     0.00102   -0.01456    0.06872
 37 Ti   -0.00291   -0.00950   -0.12764
 38 Ti   -0.00036   -0.00400   -0.05971
 39 O     0.02312   -0.00274    0.00914
 40 O    -0.01098    0.00132    0.00966
 41 O    -0.00634   -0.01214    0.20018
 42 O     0.00770   -0.01485    0.15435
 43 Ti    0.06360   -0.17390   -0.21527
 44 Ti    0.05130    0.56291    0.51553
 45 O    -0.39979    0.50636    0.45939
 46 O     0.40006    0.44047    0.37921
 47 O    -0.01106   -0.04137    0.18130
 48 O     0.00007   -0.00063    1.97609
 49 Ti   -0.00015   -0.00044   -3.01582
 50 Ti    0.00010    0.00215    3.25813
 51 O    -2.34472   -0.00039   -1.02161
 52 O     2.34445   -0.00034   -1.02154
 53 O    -0.00132    0.01572    0.70523
 54 O    -0.00040   -0.00063   -1.94902
 55 Ti    0.00571   -0.00851    2.38465
 56 Ti   -0.00527   -0.05258   -0.32169
 57 O    -0.71471    0.02865   -0.03804
 58 O     0.70801    0.02592   -0.05256
 59 O    -0.00853    0.04654   -1.24773
 60 O     0.00555   -0.00685    0.03946
 61 Ti    0.00062    0.01323   -0.12336
 62 Ti   -0.00733    0.01262   -0.06410
 63 O     0.01001   -0.01341    0.01589
 64 O    -0.00629    0.00403    0.00204
 65 O     0.00527   -0.01690    0.18527
 66 O     0.01509   -0.03194    0.12947
 67 Ti   -0.13780    0.23849   -0.15460
 68 Ti    0.15126    0.25807   -0.21138
 69 O    -0.27155   -0.41332   -0.05650
 70 O     0.26360   -0.52644    0.08439
 71 O     0.02702   -0.11081   -0.02074
 72 N    -0.46136    0.03447    0.55965
 73 N     0.87544   -1.05933    0.83660
 74 O    -0.44325    0.46010   -2.54731

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.166342    3.534454   26.328992    ( 0.0000,  0.0000,  0.0000)
  73 N      3.481997    3.912685   25.347696    ( 0.0000,  0.0000,  0.0000)
  74 O      3.209171    4.892289   23.696605    ( 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  05:17:40  -2.83   +inf  -615.908338    3      1      
iter:   2  05:20:45  -2.65  -2.62  -615.863193    4      1      
iter:   3  05:23:49  -3.28  -2.53  -615.686800    4      1      
iter:   4  05:26:53  -3.92  -3.05  -615.652933    4      1      
iter:   5  05:29:57  -3.76  -3.35  -615.648707    3      1      
iter:   6  05:33:02  -4.10  -3.53  -615.646182    3      1      
iter:   7  05:36:08  -3.97  -3.68  -615.651989    4      1      
iter:   8  05:39:14  -4.16  -3.51  -615.643291    3      1      
iter:   9  05:42:18  -4.33  -3.64  -615.646622    3      1      
iter:  10  05:45:23  -4.76  -3.97  -615.646390    2      1      
iter:  11  05:48:28  -4.97  -3.97  -615.647686    2      1      
iter:  12  05:51:32  -5.14  -4.17  -615.647850    2      1      
iter:  13  05:54:36  -5.25  -4.28  -615.647354    3      1      
iter:  14  05:57:40  -5.28  -4.37  -615.648109    3      1      
iter:  15  06:00:44  -5.36  -4.70  -615.648238    3      1      
iter:  16  06:03:48  -5.84  -4.82  -615.647904    2      1      
iter:  17  06:06:52  -5.69  -4.88  -615.648248    2      1      
iter:  18  06:09:57  -6.40  -4.90  -615.647973    3      1      
iter:  19  06:13:02  -6.29  -5.05  -615.648103    2      1      
iter:  20  06:16:04  -6.72  -5.18  -615.648256    2      1      
iter:  21  06:19:07  -6.93  -5.07  -615.648126    2      1      
iter:  22  06:22:09  -7.14  -5.32  -615.648072    2      1      
iter:  23  06:25:12  -7.36  -5.47  -615.648035    2      1      
iter:  24  06:28:15  -7.54  -5.66  -615.648056    2      1      

Converged after 24 iterations.

Dipole moment: (-48.231091, -51.175757, -0.268308) |e|*Ang

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

Kinetic:       +665.214642
Potential:     -824.146895
External:        +0.000000
XC:            -488.126587
Entropy (-ST):   -0.480104
Local:          +31.650837
--------------------------
Free energy:   -615.888108
Extrapolated:  -615.648056

Fermi level: -6.99757

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.17120    0.18894
  0   295     -7.05408    0.14170
  0   296     -6.91903    0.06959
  0   297     -5.85355    0.00000

  1   294     -7.19488    0.39020
  1   295     -7.05852    0.28793
  1   296     -6.98225    0.20523
  1   297     -5.62573    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00078    1.97467
  1 Ti   -0.00010    0.00485   -3.02193
  2 Ti    0.00006   -0.00124    3.25809
  3 O    -2.34549   -0.00031   -1.02233
  4 O     2.34524   -0.00031   -1.02232
  5 O    -0.00012   -0.00466    0.68047
  6 O    -0.00033    0.00398   -1.94963
  7 Ti    0.00358    0.00208    2.36319
  8 Ti   -0.00211    0.08328   -0.28994
  9 O    -0.66391    0.00350   -0.07996
 10 O     0.65795    0.01026   -0.09127
 11 O    -0.01028    0.02257   -1.24376
 12 O     0.00015    0.00120    0.04475
 13 Ti   -0.00225   -0.01197   -0.08464
 14 Ti    0.00052   -0.02648   -0.03118
 15 O     0.00129   -0.02633    0.00712
 16 O     0.00378   -0.01610   -0.00259
 17 O     0.01389    0.02424    0.21684
 18 O     0.00900    0.01865    0.12950
 19 Ti    0.00176   -0.03865   -0.10188
 20 Ti   -0.06905   -0.40129   -0.60196
 21 O    -0.14024    0.06328    0.07000
 22 O     0.13558    0.07677    0.05353
 23 O    -0.02496    0.10707    0.04724
 24 O     0.00000    0.00199    1.97383
 25 Ti   -0.00003   -0.00657   -3.00925
 26 Ti    0.00008   -0.00023    3.25634
 27 O    -2.34487    0.00084   -1.02177
 28 O     2.34465    0.00088   -1.02182
 29 O    -0.00073    0.00838    0.69271
 30 O    -0.00033    0.00414   -1.94825
 31 Ti    0.00230    0.01251    2.38473
 32 Ti   -0.00419   -0.02400   -0.28255
 33 O    -0.70595    0.02600   -0.04964
 34 O     0.70246    0.02288   -0.05639
 35 O    -0.01118    0.03688   -1.23854
 36 O     0.00105   -0.01457    0.06522
 37 Ti   -0.00297   -0.00957   -0.12156
 38 Ti   -0.00038   -0.00416   -0.05519
 39 O     0.02254   -0.00269    0.00855
 40 O    -0.01044    0.00142    0.00908
 41 O    -0.00640   -0.01196    0.19116
 42 O     0.00779   -0.01457    0.14530
 43 Ti    0.06697   -0.16798   -0.20723
 44 Ti    0.05088    0.53807    0.45094
 45 O    -0.38492    0.48454    0.45126
 46 O     0.38476    0.41444    0.36620
 47 O    -0.01240   -0.04056    0.17724
 48 O     0.00007   -0.00063    1.97604
 49 Ti   -0.00015   -0.00045   -3.01547
 50 Ti    0.00010    0.00215    3.25764
 51 O    -2.34444   -0.00039   -1.02157
 52 O     2.34417   -0.00034   -1.02149
 53 O    -0.00132    0.01573    0.70459
 54 O    -0.00040   -0.00063   -1.94914
 55 Ti    0.00572   -0.00854    2.38447
 56 Ti   -0.00527   -0.05266   -0.32021
 57 O    -0.71437    0.02867   -0.03826
 58 O     0.70768    0.02594   -0.05279
 59 O    -0.00854    0.04653   -1.24783
 60 O     0.00556   -0.00702    0.03690
 61 Ti    0.00078    0.01288   -0.11731
 62 Ti   -0.00736    0.01250   -0.05993
 63 O     0.00946   -0.01331    0.01528
 64 O    -0.00582    0.00412    0.00134
 65 O     0.00519   -0.01617    0.17452
 66 O     0.01530   -0.02999    0.12143
 67 Ti   -0.14158    0.23051   -0.14810
 68 Ti    0.15493    0.23895   -0.19917
 69 O    -0.25626   -0.38788   -0.06605
 70 O     0.24806   -0.50281    0.07440
 71 O     0.02788   -0.10598   -0.01859
 72 N    -0.74601   -0.32579    1.49598
 73 N     1.19721   -0.70786   -0.04649
 74 O    -0.48391    0.47308   -2.46717

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.160036    3.533997   26.329258    ( 0.0000,  0.0000,  0.0000)
  73 N      3.495679    3.921469   25.354298    ( 0.0000,  0.0000,  0.0000)
  74 O      3.202705    4.883593   23.682692    ( 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  06:36:51  -2.59   +inf  -615.707279    4      1      
iter:   2  06:39:58  -3.14  -3.33  -615.685392    3      1      
iter:   3  06:43:04  -3.39  -3.18  -615.693799    3      1      
iter:   4  06:46:11  -3.57  -3.64  -615.695074    3      1      
iter:   5  06:49:17  -3.57  -3.79  -615.693555    4      1      
iter:   6  06:52:24  -3.95  -3.91  -615.690764    3      1      
iter:   7  06:55:29  -4.06  -3.84  -615.691785    3      1      
iter:   8  06:58:32  -4.11  -3.98  -615.692697    3      1      
iter:   9  07:01:36  -4.31  -4.13  -615.694329    3      1      
iter:  10  07:04:39  -4.58  -4.33  -615.694069    2      1      
iter:  11  07:07:43  -4.84  -4.39  -615.694233    2      1      
iter:  12  07:10:48  -4.96  -4.46  -615.693001    2      1      
iter:  13  07:13:51  -5.09  -4.53  -615.693932    2      1      
iter:  14  07:16:56  -5.17  -4.78  -615.693811    2      1      
iter:  15  07:19:59  -5.65  -4.83  -615.693765    2      1      
iter:  16  07:23:03  -5.65  -4.81  -615.693607    3      1      
iter:  17  07:26:06  -5.82  -4.75  -615.693757    2      1      
iter:  18  07:29:09  -5.92  -4.78  -615.693600    2      1      
iter:  19  07:32:13  -6.41  -4.73  -615.693612    2      1      
iter:  20  07:35:17  -6.35  -4.72  -615.694063    2      1      
iter:  21  07:38:20  -6.53  -4.70  -615.693901    2      1      
iter:  22  07:41:21  -6.57  -4.77  -615.693837    2      1      
iter:  23  07:44:24  -6.97  -4.74  -615.693858    2      1      
iter:  24  07:47:26  -6.90  -4.76  -615.693590    2      1      
iter:  25  07:50:29  -6.84  -4.76  -615.693949    2      1      
iter:  26  07:53:31  -6.79  -4.85  -615.693807    2      1      
iter:  27  07:56:33  -6.88  -4.97  -615.693779    2      1      
iter:  28  07:59:35  -6.72  -5.11  -615.693590    2      1      
iter:  29  08:02:38  -6.52  -5.15  -615.693753    2      1      
iter:  30  08:05:40  -7.04  -5.34  -615.693743    1      1      
iter:  31  08:08:43  -7.48  -5.40  -615.693699    2      1      

Converged after 31 iterations.

Dipole moment: (-48.228749, -51.170995, -0.305949) |e|*Ang

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

Kinetic:       +665.527744
Potential:     -824.446807
External:        +0.000000
XC:            -488.180032
Entropy (-ST):   -0.484094
Local:          +31.647443
--------------------------
Free energy:   -615.935746
Extrapolated:  -615.693699

Fermi level: -7.03265

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.20519    0.18863
  0   295     -7.09450    0.14442
  0   296     -6.94962    0.06747
  0   297     -5.88812    0.00000

  1   294     -7.22558    0.38808
  1   295     -7.10040    0.29474
  1   296     -7.01221    0.19959
  1   297     -5.66030    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00077    1.97486
  1 Ti   -0.00010    0.00484   -3.02139
  2 Ti    0.00006   -0.00124    3.25686
  3 O    -2.34520   -0.00031   -1.02233
  4 O     2.34495   -0.00031   -1.02232
  5 O    -0.00011   -0.00467    0.67963
  6 O    -0.00033    0.00397   -1.94959
  7 Ti    0.00359    0.00203    2.36265
  8 Ti   -0.00212    0.08342   -0.28729
  9 O    -0.66337    0.00352   -0.08018
 10 O     0.65740    0.01027   -0.09150
 11 O    -0.01027    0.02248   -1.24368
 12 O     0.00018    0.00175    0.04026
 13 Ti   -0.00230   -0.01142   -0.07537
 14 Ti    0.00061   -0.02594   -0.02277
 15 O     0.00070   -0.02666    0.00594
 16 O     0.00436   -0.01646   -0.00373
 17 O     0.01415    0.02247    0.19600
 18 O     0.00870    0.01551    0.11395
 19 Ti    0.00185   -0.03540   -0.08978
 20 Ti   -0.07517   -0.36083   -0.57430
 21 O    -0.13107    0.06199    0.07030
 22 O     0.12644    0.07577    0.05386
 23 O    -0.02629    0.09645    0.04449
 24 O     0.00000    0.00199    1.97402
 25 Ti   -0.00003   -0.00655   -3.00865
 26 Ti    0.00008   -0.00023    3.25512
 27 O    -2.34458    0.00083   -1.02177
 28 O     2.34436    0.00088   -1.02182
 29 O    -0.00072    0.00837    0.69164
 30 O    -0.00033    0.00412   -1.94822
 31 Ti    0.00229    0.01254    2.38418
 32 Ti   -0.00419   -0.02397   -0.27933
 33 O    -0.70536    0.02590   -0.04990
 34 O     0.70187    0.02279   -0.05665
 35 O    -0.01116    0.03684   -1.23852
 36 O     0.00108   -0.01454    0.05920
 37 Ti   -0.00310   -0.00948   -0.10995
 38 Ti   -0.00036   -0.00436   -0.04623
 39 O     0.02133   -0.00243    0.00755
 40 O    -0.00929    0.00174    0.00810
 41 O    -0.00655   -0.01144    0.17470
 42 O     0.00805   -0.01346    0.12805
 43 Ti    0.07316   -0.15651   -0.19086
 44 Ti    0.05190    0.50098    0.31306
 45 O    -0.35660    0.44273    0.43703
 46 O     0.35577    0.36538    0.34325
 47 O    -0.01485   -0.03837    0.16613
 48 O     0.00007   -0.00062    1.97622
 49 Ti   -0.00015   -0.00045   -3.01487
 50 Ti    0.00010    0.00215    3.25641
 51 O    -2.34415   -0.00039   -1.02157
 52 O     2.34388   -0.00034   -1.02150
 53 O    -0.00132    0.01576    0.70376
 54 O    -0.00040   -0.00059   -1.94910
 55 Ti    0.00573   -0.00853    2.38394
 56 Ti   -0.00529   -0.05279   -0.31764
 57 O    -0.71383    0.02873   -0.03852
 58 O     0.70714    0.02600   -0.05303
 59 O    -0.00854    0.04653   -1.24786
 60 O     0.00556   -0.00747    0.03258
 61 Ti    0.00098    0.01190   -0.10577
 62 Ti   -0.00734    0.01196   -0.05213
 63 O     0.00835   -0.01308    0.01444
 64 O    -0.00484    0.00430    0.00035
 65 O     0.00503   -0.01511    0.15426
 66 O     0.01577   -0.02718    0.10640
 67 Ti   -0.14787    0.21478   -0.13445
 68 Ti    0.16113    0.20269   -0.17419
 69 O    -0.22560   -0.33903   -0.08652
 70 O     0.21678   -0.45701    0.05271
 71 O     0.02953   -0.09769   -0.01725
 72 N    -0.67469   -0.20470    1.02600
 73 N     1.10280   -0.80382    0.50523
 74 O    -0.52893    0.49587   -2.26119

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.162188    3.532029   26.332960    ( 0.0000,  0.0000,  0.0000)
  73 N      3.491216    3.920883   25.353065    ( 0.0000,  0.0000,  0.0000)
  74 O      3.204383    4.885919   23.684217    ( 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  08:30:04  -3.46   +inf  -615.688995    4      1      
iter:   2  08:33:10  -3.31  -2.98  -615.820917    3      1      
iter:   3  08:36:15  -3.93  -2.80  -615.696747    4      1      
iter:   4  08:39:19  -4.45  -3.56  -615.698786    3      1      
iter:   5  08:42:22  -4.56  -3.50  -615.691301    3      1      
iter:   6  08:45:25  -4.68  -3.84  -615.688408    3      1      
iter:   7  08:48:28  -4.57  -4.12  -615.688007    3      1      
iter:   8  08:51:32  -4.77  -4.37  -615.688303    3      1      
iter:   9  08:54:36  -4.76  -4.36  -615.687472    3      1      
iter:  10  08:57:40  -5.15  -4.39  -615.688054    3      1      
iter:  11  09:00:46  -5.41  -4.54  -615.688132    2      1      
iter:  12  09:03:50  -5.70  -4.56  -615.688333    3      1      
iter:  13  09:06:53  -5.63  -4.55  -615.687704    3      1      
iter:  14  09:09:56  -5.96  -4.66  -615.687990    2      1      
iter:  15  09:12:58  -5.91  -4.72  -615.687671    3      1      
iter:  16  09:16:01  -6.07  -5.01  -615.687955    3      1      
iter:  17  09:19:04  -6.56  -5.21  -615.687904    2      1      
iter:  18  09:22:07  -6.68  -5.27  -615.687920    2      1      
iter:  19  09:25:09  -6.68  -5.29  -615.687875    2      1      
iter:  20  09:28:11  -7.12  -5.28  -615.687854    2      1      
iter:  21  09:31:10  -7.36  -5.26  -615.687887    2      1      
iter:  22  09:34:07  -7.37  -5.41  -615.687877    2      1      
iter:  23  09:37:04  -7.62  -5.51  -615.687933    2      1      

Converged after 23 iterations.

Dipole moment: (-48.229617, -51.171884, -0.298866) |e|*Ang

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

Kinetic:       +664.969747
Potential:     -823.997195
External:        +0.000000
XC:            -488.065192
Entropy (-ST):   -0.483481
Local:          +31.646447
--------------------------
Free energy:   -615.929674
Extrapolated:  -615.687933

Fermi level: -7.02601

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.19870    0.18867
  0   295     -7.08716    0.14406
  0   296     -6.94373    0.06782
  0   297     -5.88149    0.00000

  1   294     -7.21957    0.38839
  1   295     -7.09262    0.29362
  1   296     -7.00648    0.20060
  1   297     -5.65367    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00077    1.97530
  1 Ti   -0.00010    0.00484   -3.02076
  2 Ti    0.00006   -0.00124    3.25757
  3 O    -2.34547   -0.00031   -1.02199
  4 O     2.34523   -0.00031   -1.02197
  5 O    -0.00011   -0.00467    0.67998
  6 O    -0.00033    0.00397   -1.94949
  7 Ti    0.00359    0.00204    2.36250
  8 Ti   -0.00212    0.08340   -0.28777
  9 O    -0.66343    0.00352   -0.08017
 10 O     0.65746    0.01027   -0.09149
 11 O    -0.01028    0.02250   -1.24370
 12 O     0.00017    0.00168    0.04104
 13 Ti   -0.00227   -0.01154   -0.07641
 14 Ti    0.00057   -0.02611   -0.02361
 15 O     0.00077   -0.02662    0.00617
 16 O     0.00429   -0.01641   -0.00351
 17 O     0.01409    0.02263    0.19939
 18 O     0.00879    0.01602    0.11647
 19 Ti    0.00180   -0.03573   -0.09279
 20 Ti   -0.07357   -0.36712   -0.57952
 21 O    -0.13237    0.06232    0.06970
 22 O     0.12777    0.07595    0.05323
 23 O    -0.02599    0.09796    0.04373
 24 O     0.00000    0.00199    1.97445
 25 Ti   -0.00003   -0.00656   -3.00803
 26 Ti    0.00008   -0.00023    3.25582
 27 O    -2.34486    0.00083   -1.02143
 28 O     2.34463    0.00088   -1.02147
 29 O    -0.00072    0.00837    0.69203
 30 O    -0.00033    0.00413   -1.94812
 31 Ti    0.00229    0.01254    2.38404
 32 Ti   -0.00419   -0.02397   -0.27992
 33 O    -0.70544    0.02592   -0.04988
 34 O     0.70195    0.02281   -0.05663
 35 O    -0.01117    0.03684   -1.23852
 36 O     0.00108   -0.01455    0.06027
 37 Ti   -0.00305   -0.00954   -0.11144
 38 Ti   -0.00039   -0.00439   -0.04739
 39 O     0.02154   -0.00248    0.00773
 40 O    -0.00949    0.00167    0.00826
 41 O    -0.00647   -0.01153    0.17716
 42 O     0.00792   -0.01375    0.13072
 43 Ti    0.07144   -0.15878   -0.19484
 44 Ti    0.05223    0.50697    0.32245
 45 O    -0.36042    0.44819    0.43803
 46 O     0.35994    0.37281    0.34651
 47 O    -0.01445   -0.03860    0.16695
 48 O     0.00007   -0.00062    1.97666
 49 Ti   -0.00015   -0.00045   -3.01425
 50 Ti    0.00010    0.00215    3.25712
 51 O    -2.34443   -0.00039   -1.02122
 52 O     2.34415   -0.00034   -1.02115
 53 O    -0.00132    0.01575    0.70411
 54 O    -0.00040   -0.00060   -1.94900
 55 Ti    0.00572   -0.00853    2.38381
 56 Ti   -0.00528   -0.05277   -0.31810
 57 O    -0.71390    0.02873   -0.03850
 58 O     0.70721    0.02600   -0.05302
 59 O    -0.00855    0.04652   -1.24783
 60 O     0.00557   -0.00741    0.03331
 61 Ti    0.00095    0.01214   -0.10728
 62 Ti   -0.00735    0.01218   -0.05302
 63 O     0.00849   -0.01311    0.01454
 64 O    -0.00496    0.00429    0.00049
 65 O     0.00510   -0.01512    0.15725
 66 O     0.01559   -0.02743    0.10881
 67 Ti   -0.14607    0.21746   -0.13760
 68 Ti    0.15926    0.20783   -0.17836
 69 O    -0.22963   -0.34599   -0.08461
 70 O     0.22091   -0.46260    0.05417
 71 O     0.02904   -0.09896   -0.01832
 72 N    -0.54236   -0.05284    0.65991
 73 N     0.98739   -0.96956    0.86032
 74 O    -0.51966    0.49770   -2.28281

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.162331    3.533761   26.332723    ( 0.0000,  0.0000,  0.0000)
  73 N      3.489908    3.920526   25.352273    ( 0.0000,  0.0000,  0.0000)
  74 O      3.203953    4.885247   23.685373    ( 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  09:44:48  -4.49   +inf  -615.686371    3      1      
iter:   2  09:47:54  -4.72  -3.91  -615.678693    3      1      
iter:   3  09:51:01  -5.20  -3.71  -615.684911    3      1      
iter:   4  09:54:08  -5.51  -4.28  -615.683473    2      1      
iter:   5  09:57:14  -5.46  -4.59  -615.683244    3      1      
iter:   6  10:00:20  -5.57  -4.76  -615.683533    3      1      
iter:   7  10:03:27  -5.66  -4.82  -615.683392    3      1      
iter:   8  10:06:33  -5.95  -5.02  -615.683455    2      1      
iter:   9  10:09:40  -6.23  -5.06  -615.683294    2      1      
iter:  10  10:12:46  -6.32  -5.17  -615.683381    2      1      
iter:  11  10:15:51  -6.63  -5.23  -615.683316    2      1      
iter:  12  10:18:54  -6.72  -5.32  -615.683366    2      1      
iter:  13  10:21:58  -7.03  -5.46  -615.683352    2      1      
iter:  14  10:25:03  -7.27  -5.74  -615.683348    1      1      
iter:  15  10:28:06  -7.24  -5.76  -615.683370    2      1      
iter:  16  10:31:10  -7.51  -5.84  -615.683375    2      1      

Converged after 16 iterations.

Dipole moment: (-48.229678, -51.172186, -0.294619) |e|*Ang

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

Kinetic:       +665.008359
Potential:     -824.019634
External:        +0.000000
XC:            -488.077453
Entropy (-ST):   -0.483127
Local:          +31.646916
--------------------------
Free energy:   -615.924938
Extrapolated:  -615.683375

Fermi level: -7.02211

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.19492    0.18870
  0   295     -7.08273    0.14379
  0   296     -6.94017    0.06797
  0   297     -5.87769    0.00000

  1   294     -7.21606    0.38858
  1   295     -7.08818    0.29307
  1   296     -7.00293    0.20098
  1   297     -5.64987    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00077    1.97477
  1 Ti   -0.00010    0.00484   -3.02139
  2 Ti    0.00006   -0.00124    3.25729
  3 O    -2.34535   -0.00031   -1.02221
  4 O     2.34510   -0.00031   -1.02219
  5 O    -0.00011   -0.00467    0.67991
  6 O    -0.00033    0.00397   -1.94946
  7 Ti    0.00359    0.00204    2.36279
  8 Ti   -0.00212    0.08337   -0.28791
  9 O    -0.66345    0.00351   -0.08007
 10 O     0.65748    0.01027   -0.09139
 11 O    -0.01028    0.02250   -1.24369
 12 O     0.00017    0.00163    0.04127
 13 Ti   -0.00228   -0.01159   -0.07737
 14 Ti    0.00058   -0.02619   -0.02475
 15 O     0.00079   -0.02653    0.00618
 16 O     0.00427   -0.01633   -0.00350
 17 O     0.01409    0.02278    0.20077
 18 O     0.00878    0.01621    0.11775
 19 Ti    0.00180   -0.03604   -0.09283
 20 Ti   -0.07358   -0.37039   -0.58078
 21 O    -0.13305    0.06251    0.07036
 22 O     0.12846    0.07616    0.05390
 23 O    -0.02598    0.09892    0.04544
 24 O     0.00000    0.00199    1.97392
 25 Ti   -0.00003   -0.00656   -3.00868
 26 Ti    0.00008   -0.00023    3.25554
 27 O    -2.34473    0.00083   -1.02165
 28 O     2.34450    0.00088   -1.02169
 29 O    -0.00072    0.00837    0.69197
 30 O    -0.00033    0.00414   -1.94810
 31 Ti    0.00229    0.01252    2.38431
 32 Ti   -0.00419   -0.02398   -0.28011
 33 O    -0.70546    0.02593   -0.04979
 34 O     0.70197    0.02281   -0.05654
 35 O    -0.01118    0.03684   -1.23854
 36 O     0.00108   -0.01458    0.06055
 37 Ti   -0.00307   -0.00962   -0.11271
 38 Ti   -0.00038   -0.00438   -0.04847
 39 O     0.02158   -0.00258    0.00772
 40 O    -0.00953    0.00158    0.00826
 41 O    -0.00647   -0.01163    0.17817
 42 O     0.00793   -0.01393    0.13191
 43 Ti    0.07153   -0.15993   -0.19517
 44 Ti    0.05166    0.50605    0.33121
 45 O    -0.36243    0.45138    0.43987
 46 O     0.36200    0.37603    0.34807
 47 O    -0.01459   -0.03904    0.16939
 48 O     0.00007   -0.00062    1.97613
 49 Ti   -0.00015   -0.00044   -3.01489
 50 Ti    0.00010    0.00215    3.25684
 51 O    -2.34430   -0.00039   -1.02144
 52 O     2.34402   -0.00034   -1.02137
 53 O    -0.00132    0.01575    0.70404
 54 O    -0.00040   -0.00061   -1.94898
 55 Ti    0.00572   -0.00851    2.38406
 56 Ti   -0.00528   -0.05274   -0.31824
 57 O    -0.71391    0.02873   -0.03842
 58 O     0.70722    0.02600   -0.05294
 59 O    -0.00855    0.04653   -1.24783
 60 O     0.00557   -0.00733    0.03350
 61 Ti    0.00095    0.01231   -0.10849
 62 Ti   -0.00736    0.01227   -0.05391
 63 O     0.00853   -0.01311    0.01451
 64 O    -0.00500    0.00429    0.00045
 65 O     0.00509   -0.01517    0.15857
 66 O     0.01558   -0.02752    0.10981
 67 Ti   -0.14601    0.21906   -0.13815
 68 Ti    0.15930    0.21095   -0.17999
 69 O    -0.23243   -0.34969   -0.08154
 70 O     0.22346   -0.46611    0.05688
 71 O     0.02904   -0.09936   -0.01717
 72 N    -0.56487   -0.09441    0.75176
 73 N     1.02781   -0.94128    0.76887
 74 O    -0.52008    0.49884   -2.29447

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.160780    3.536780   26.331457    ( 0.0000,  0.0000,  0.0000)
  73 N      3.492027    3.921805   25.351991    ( 0.0000,  0.0000,  0.0000)
  74 O      3.201410    4.882304   23.685272    ( 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  10:42:12  -3.99   +inf  -615.690567    3      1      
iter:   2  10:45:18  -4.30  -3.67  -615.675523    3      1      
iter:   3  10:48:25  -4.74  -3.40  -615.685170    3      1      
iter:   4  10:51:30  -5.06  -4.27  -615.683745    2      1      
iter:   5  10:54:34  -5.16  -4.55  -615.683648    3      1      
iter:   6  10:57:39  -5.06  -4.66  -615.684073    3      1      
iter:   7  11:00:43  -5.33  -4.72  -615.683614    2      1      
iter:   8  11:03:46  -5.58  -4.80  -615.683776    2      1      
iter:   9  11:06:49  -5.80  -5.02  -615.683815    2      1      
iter:  10  11:09:52  -5.88  -5.11  -615.683818    2      1      
iter:  11  11:12:56  -6.06  -5.25  -615.683924    2      1      
iter:  12  11:15:59  -6.55  -5.20  -615.683837    2      1      
iter:  13  11:19:02  -6.76  -5.27  -615.683815    2      1      
iter:  14  11:22:05  -6.74  -5.29  -615.683824    2      1      
iter:  15  11:25:07  -6.92  -5.27  -615.683829    2      1      
iter:  16  11:28:10  -7.17  -5.35  -615.683868    2      1      
iter:  17  11:31:14  -7.17  -5.29  -615.683932    2      1      
iter:  18  11:34:16  -7.44  -5.13  -615.683945    2      1      

Converged after 18 iterations.

Dipole moment: (-48.228988, -51.171894, -0.295914) |e|*Ang

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

Kinetic:       +665.118292
Potential:     -824.106915
External:        +0.000000
XC:            -488.100824
Entropy (-ST):   -0.482970
Local:          +31.646987
--------------------------
Free energy:   -615.925430
Extrapolated:  -615.683945

Fermi level: -7.02315

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.19614    0.18876
  0   295     -7.08350    0.14365
  0   296     -6.94096    0.06785
  0   297     -5.87866    0.00000

  1   294     -7.21706    0.38855
  1   295     -7.08936    0.29321
  1   296     -7.00352    0.20048
  1   297     -5.65084    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00078    1.97561
  1 Ti   -0.00010    0.00484   -3.02053
  2 Ti    0.00006   -0.00124    3.25787
  3 O    -2.34542   -0.00031   -1.02192
  4 O     2.34518   -0.00031   -1.02191
  5 O    -0.00011   -0.00467    0.67990
  6 O    -0.00033    0.00397   -1.94947
  7 Ti    0.00359    0.00207    2.36209
  8 Ti   -0.00212    0.08335   -0.28829
  9 O    -0.66347    0.00351   -0.08024
 10 O     0.65750    0.01027   -0.09156
 11 O    -0.01029    0.02250   -1.24382
 12 O     0.00017    0.00164    0.04105
 13 Ti   -0.00230   -0.01193   -0.07700
 14 Ti    0.00062   -0.02622   -0.02454
 15 O     0.00086   -0.02645    0.00621
 16 O     0.00420   -0.01626   -0.00345
 17 O     0.01418    0.02271    0.20013
 18 O     0.00866    0.01611    0.11700
 19 Ti    0.00181   -0.03753   -0.09257
 20 Ti   -0.07517   -0.36937   -0.57996
 21 O    -0.13279    0.06244    0.07038
 22 O     0.12823    0.07621    0.05389
 23 O    -0.02638    0.09864    0.04509
 24 O     0.00000    0.00198    1.97477
 25 Ti   -0.00003   -0.00657   -3.00782
 26 Ti    0.00008   -0.00024    3.25611
 27 O    -2.34481    0.00083   -1.02137
 28 O     2.34458    0.00088   -1.02141
 29 O    -0.00072    0.00837    0.69193
 30 O    -0.00033    0.00413   -1.94812
 31 Ti    0.00229    0.01249    2.38360
 32 Ti   -0.00419   -0.02394   -0.28039
 33 O    -0.70547    0.02592   -0.04997
 34 O     0.70199    0.02281   -0.05672
 35 O    -0.01118    0.03684   -1.23875
 36 O     0.00109   -0.01466    0.06033
 37 Ti   -0.00316   -0.00918   -0.11231
 38 Ti   -0.00038   -0.00382   -0.04752
 39 O     0.02157   -0.00264    0.00773
 40 O    -0.00953    0.00154    0.00828
 41 O    -0.00653   -0.01162    0.17744
 42 O     0.00807   -0.01402    0.13124
 43 Ti    0.07326   -0.15857   -0.19496
 44 Ti    0.05155    0.50095    0.32034
 45 O    -0.36146    0.45096    0.43939
 46 O     0.36097    0.37374    0.34454
 47 O    -0.01563   -0.03902    0.16870
 48 O     0.00007   -0.00063    1.97695
 49 Ti   -0.00015   -0.00044   -3.01404
 50 Ti    0.00010    0.00216    3.25741
 51 O    -2.34437   -0.00039   -1.02116
 52 O     2.34410   -0.00034   -1.02109
 53 O    -0.00132    0.01575    0.70400
 54 O    -0.00040   -0.00061   -1.94900
 55 Ti    0.00572   -0.00850    2.38344
 56 Ti   -0.00528   -0.05276   -0.31853
 57 O    -0.71393    0.02873   -0.03856
 58 O     0.70724    0.02600   -0.05308
 59 O    -0.00856    0.04653   -1.24807
 60 O     0.00557   -0.00728    0.03336
 61 Ti    0.00104    0.01229   -0.10755
 62 Ti   -0.00738    0.01175   -0.05263
 63 O     0.00847   -0.01314    0.01465
 64 O    -0.00497    0.00425    0.00051
 65 O     0.00500   -0.01526    0.15771
 66 O     0.01580   -0.02734    0.10910
 67 Ti   -0.14780    0.21922   -0.13830
 68 Ti    0.16123    0.20919   -0.17966
 69 O    -0.23311   -0.34826   -0.08018
 70 O     0.22339   -0.46555    0.05825
 71 O     0.02955   -0.09900   -0.01721
 72 N    -0.56642   -0.13220    0.80612
 73 N     1.02147   -0.91377    0.70216
 74 O    -0.52645    0.49632   -2.27727

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.161375    3.542813   26.331361    ( 0.0000,  0.0000,  0.0000)
  73 N      3.490513    3.921159   25.348432    ( 0.0000,  0.0000,  0.0000)
  74 O      3.198317    4.878985   23.687306    ( 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  11:42:37  -3.57   +inf  -615.669106    3      1      
iter:   2  11:45:40  -4.02  -3.61  -615.693603    3      1      
iter:   3  11:48:44  -4.32  -3.38  -615.677082    3      1      
iter:   4  11:51:48  -4.54  -4.06  -615.675348    2      1      
iter:   5  11:54:56  -4.66  -4.33  -615.674819    2      1      
iter:   6  11:58:00  -4.79  -4.45  -615.675613    3      1      
iter:   7  12:01:03  -4.91  -4.42  -615.675304    2      1      
iter:   8  12:04:06  -5.15  -4.62  -615.675243    2      1      
iter:   9  12:07:09  -5.46  -4.67  -615.674905    2      1      
iter:  10  12:10:11  -5.46  -4.93  -615.675118    2      1      
iter:  11  12:13:14  -5.75  -4.81  -615.674907    2      1      
iter:  12  12:16:16  -5.87  -4.97  -615.675029    2      1      
iter:  13  12:19:18  -6.05  -4.93  -615.674992    2      1      
iter:  14  12:22:22  -6.30  -5.00  -615.675006    2      1      
iter:  15  12:25:26  -6.53  -5.11  -615.674916    2      1      
iter:  16  12:28:29  -6.68  -5.32  -615.674975    2      1      
iter:  17  12:31:33  -6.88  -5.42  -615.674973    2      1      
iter:  18  12:34:35  -7.06  -5.59  -615.674978    2      1      
iter:  19  12:37:38  -7.33  -5.58  -615.674966    2      1      
iter:  20  12:40:42  -7.49  -5.73  -615.674937    2      1      

Converged after 20 iterations.

Dipole moment: (-48.228592, -51.171763, -0.287680) |e|*Ang

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

Kinetic:       +665.012242
Potential:     -824.006575
External:        +0.000000
XC:            -488.086975
Entropy (-ST):   -0.482294
Local:          +31.647519
--------------------------
Free energy:   -615.916084
Extrapolated:  -615.674937

Fermi level: -7.01568

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.18881    0.18880
  0   295     -7.07485    0.14306
  0   296     -6.93404    0.06812
  0   297     -5.87131    0.00000

  1   294     -7.21042    0.38897
  1   295     -7.08094    0.29227
  1   296     -6.99651    0.20100
  1   297     -5.64348    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00077    1.97477
  1 Ti   -0.00010    0.00484   -3.02141
  2 Ti    0.00006   -0.00124    3.25755
  3 O    -2.34537   -0.00031   -1.02222
  4 O     2.34512   -0.00031   -1.02220
  5 O    -0.00011   -0.00466    0.67992
  6 O    -0.00033    0.00397   -1.94956
  7 Ti    0.00360    0.00206    2.36282
  8 Ti   -0.00212    0.08336   -0.28813
  9 O    -0.66350    0.00353   -0.08010
 10 O     0.65753    0.01028   -0.09142
 11 O    -0.01028    0.02250   -1.24382
 12 O     0.00017    0.00158    0.04162
 13 Ti   -0.00236   -0.01180   -0.07824
 14 Ti    0.00070   -0.02621   -0.02586
 15 O     0.00094   -0.02631    0.00630
 16 O     0.00412   -0.01616   -0.00334
 17 O     0.01425    0.02309    0.20347
 18 O     0.00859    0.01660    0.12000
 19 Ti    0.00180   -0.03766   -0.09534
 20 Ti   -0.07624   -0.37526   -0.58460
 21 O    -0.13434    0.06238    0.07037
 22 O     0.12983    0.07636    0.05389
 23 O    -0.02655    0.10049    0.04544
 24 O    -0.00000    0.00198    1.97392
 25 Ti   -0.00003   -0.00656   -3.00869
 26 Ti    0.00008   -0.00023    3.25580
 27 O    -2.34475    0.00083   -1.02166
 28 O     2.34453    0.00087   -1.02171
 29 O    -0.00072    0.00837    0.69200
 30 O    -0.00033    0.00412   -1.94818
 31 Ti    0.00229    0.01254    2.38436
 32 Ti   -0.00419   -0.02399   -0.28034
 33 O    -0.70551    0.02592   -0.04982
 34 O     0.70202    0.02281   -0.05657
 35 O    -0.01117    0.03683   -1.23865
 36 O     0.00110   -0.01463    0.06109
 37 Ti   -0.00329   -0.00935   -0.11388
 38 Ti   -0.00036   -0.00409   -0.04892
 39 O     0.02169   -0.00275    0.00784
 40 O    -0.00964    0.00148    0.00841
 41 O    -0.00657   -0.01193    0.17976
 42 O     0.00808   -0.01447    0.13424
 43 Ti    0.07442   -0.16088   -0.19847
 44 Ti    0.04747    0.49127    0.31759
 45 O    -0.36595    0.45922    0.44204
 46 O     0.36569    0.38089    0.34447
 47 O    -0.01657   -0.03916    0.17103
 48 O     0.00007   -0.00062    1.97612
 49 Ti   -0.00015   -0.00043   -3.01491
 50 Ti    0.00010    0.00215    3.25709
 51 O    -2.34432   -0.00039   -1.02146
 52 O     2.34405   -0.00034   -1.02139
 53 O    -0.00132    0.01574    0.70404
 54 O    -0.00040   -0.00060   -1.94906
 55 Ti    0.00573   -0.00855    2.38412
 56 Ti   -0.00529   -0.05273   -0.31841
 57 O    -0.71395    0.02872   -0.03844
 58 O     0.70727    0.02599   -0.05295
 59 O    -0.00854    0.04655   -1.24794
 60 O     0.00556   -0.00729    0.03382
 61 Ti    0.00108    0.01237   -0.10928
 62 Ti   -0.00739    0.01205   -0.05368
 63 O     0.00873   -0.01323    0.01456
 64 O    -0.00522    0.00416    0.00043
 65 O     0.00493   -0.01536    0.16090
 66 O     0.01584   -0.02770    0.11144
 67 Ti   -0.14872    0.22186   -0.14177
 68 Ti    0.16248    0.21540   -0.18542
 69 O    -0.24052   -0.35697   -0.07347
 70 O     0.22963   -0.47381    0.06351
 71 O     0.02981   -0.10026   -0.01776
 72 N    -0.57177   -0.10723    0.79479
 73 N     1.05666   -0.94635    0.71921
 74 O    -0.52601    0.51930   -2.29986

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.164196    3.568152   26.331622    ( 0.0000,  0.0000,  0.0000)
  73 N      3.484770    3.919133   25.335476    ( 0.0000,  0.0000,  0.0000)
  74 O      3.184949    4.863985   23.692964    ( 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  13:01:51  -2.37   +inf  -615.647640    3      1      
iter:   2  13:04:56  -2.85  -3.44  -615.634601    3      1      
iter:   3  13:08:00  -3.15  -3.29  -615.651503    3      1      
iter:   4  13:11:04  -3.37  -3.56  -615.646612    3      1      
iter:   5  13:14:09  -3.49  -3.76  -615.645311    3      1      
iter:   6  13:17:12  -3.54  -3.88  -615.644347    3      1      
iter:   7  13:20:16  -3.64  -4.09  -615.644569    3      1      
iter:   8  13:23:20  -4.00  -4.18  -615.645288    2      1      
iter:   9  13:26:24  -4.04  -4.17  -615.644956    3      1      
iter:  10  13:29:29  -4.08  -4.13  -615.644227    3      1      
iter:  11  13:32:33  -4.48  -4.15  -615.645391    3      1      
iter:  12  13:35:36  -4.50  -4.36  -615.645243    3      1      
iter:  13  13:38:38  -4.66  -4.26  -615.645184    3      1      
iter:  14  13:41:41  -4.48  -4.45  -615.644712    3      1      
iter:  15  13:44:45  -5.23  -4.46  -615.644419    3      1      
iter:  16  13:47:48  -5.38  -4.44  -615.645049    3      1      
iter:  17  13:50:51  -5.01  -4.38  -615.644577    3      1      
iter:  18  13:53:53  -5.56  -4.37  -615.644447    2      1      
iter:  19  13:56:56  -5.95  -4.36  -615.645071    2      1      
iter:  20  13:59:59  -5.56  -4.42  -615.644806    3      1      
iter:  21  14:03:03  -5.73  -4.65  -615.644821    2      1      
iter:  22  14:06:06  -5.79  -4.71  -615.644674    3      1      
iter:  23  14:09:10  -5.65  -4.70  -615.644702    2      1      
iter:  24  14:12:13  -5.96  -4.77  -615.644985    2      1      
iter:  25  14:15:16  -6.56  -4.80  -615.644759    2      1      
iter:  26  14:18:19  -6.57  -4.89  -615.644781    2      1      
iter:  27  14:21:22  -6.70  -5.03  -615.644853    2      1      
iter:  28  14:24:24  -6.45  -5.06  -615.644917    2      1      
iter:  29  14:27:27  -6.83  -5.10  -615.644898    2      1      
iter:  30  14:30:29  -6.87  -5.25  -615.644760    2      1      
iter:  31  14:33:31  -7.62  -5.28  -615.644825    2      1      

Converged after 31 iterations.

Dipole moment: (-48.226807, -51.171987, -0.260417) |e|*Ang

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

Kinetic:       +664.804802
Potential:     -823.786316
External:        +0.000000
XC:            -488.072876
Entropy (-ST):   -0.479249
Local:          +31.649190
--------------------------
Free energy:   -615.884449
Extrapolated:  -615.644825

Fermi level: -6.99023

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.16437    0.18908
  0   295     -7.04492    0.14076
  0   296     -6.91028    0.06892
  0   297     -5.84623    0.00000

  1   294     -7.18775    0.39030
  1   295     -7.05227    0.28903
  1   296     -6.97211    0.20214
  1   297     -5.61841    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00078    1.97449
  1 Ti   -0.00010    0.00482   -3.02159
  2 Ti    0.00006   -0.00125    3.25852
  3 O    -2.34565   -0.00031   -1.02240
  4 O     2.34541   -0.00032   -1.02238
  5 O    -0.00011   -0.00465    0.68033
  6 O    -0.00033    0.00397   -1.94968
  7 Ti    0.00360    0.00214    2.36316
  8 Ti   -0.00212    0.08331   -0.28907
  9 O    -0.66368    0.00352   -0.07997
 10 O     0.65770    0.01026   -0.09129
 11 O    -0.01031    0.02254   -1.24375
 12 O     0.00018    0.00138    0.04350
 13 Ti   -0.00248   -0.01227   -0.08265
 14 Ti    0.00092   -0.02622   -0.03141
 15 O     0.00136   -0.02564    0.00660
 16 O     0.00371   -0.01560   -0.00297
 17 O     0.01458    0.02415    0.21362
 18 O     0.00822    0.01831    0.12862
 19 Ti    0.00176   -0.04324   -0.10285
 20 Ti   -0.08101   -0.39344   -0.59753
 21 O    -0.13918    0.06229    0.07239
 22 O     0.13505    0.07700    0.05568
 23 O    -0.02756    0.10618    0.04819
 24 O    -0.00000    0.00199    1.97365
 25 Ti   -0.00003   -0.00658   -3.00893
 26 Ti    0.00008   -0.00023    3.25674
 27 O    -2.34503    0.00083   -1.02184
 28 O     2.34481    0.00088   -1.02189
 29 O    -0.00071    0.00837    0.69249
 30 O    -0.00033    0.00415   -1.94832
 31 Ti    0.00229    0.01246    2.38476
 32 Ti   -0.00418   -0.02402   -0.28139
 33 O    -0.70573    0.02595   -0.04967
 34 O     0.70224    0.02284   -0.05641
 35 O    -0.01118    0.03680   -1.23875
 36 O     0.00115   -0.01489    0.06357
 37 Ti   -0.00372   -0.00873   -0.11945
 38 Ti   -0.00040   -0.00333   -0.05245
 39 O     0.02212   -0.00331    0.00803
 40 O    -0.01007    0.00108    0.00867
 41 O    -0.00668   -0.01267    0.18622
 42 O     0.00819   -0.01595    0.14341
 43 Ti    0.07975   -0.16627   -0.21027
 44 Ti    0.03632    0.45538    0.27521
 45 O    -0.37828    0.48350    0.45090
 46 O     0.37885    0.39986    0.34079
 47 O    -0.02173   -0.03997    0.17930
 48 O     0.00007   -0.00063    1.97585
 49 Ti   -0.00015   -0.00040   -3.01513
 50 Ti    0.00010    0.00216    3.25806
 51 O    -2.34460   -0.00039   -1.02164
 52 O     2.34433   -0.00034   -1.02157
 53 O    -0.00131    0.01573    0.70443
 54 O    -0.00040   -0.00062   -1.94920
 55 Ti    0.00571   -0.00855    2.38448
 56 Ti   -0.00529   -0.05265   -0.31930
 57 O    -0.71412    0.02872   -0.03832
 58 O     0.70746    0.02597   -0.05282
 59 O    -0.00855    0.04657   -1.24808
 60 O     0.00557   -0.00691    0.03551
 61 Ti    0.00142    0.01266   -0.11367
 62 Ti   -0.00755    0.01144   -0.05545
 63 O     0.00917   -0.01348    0.01480
 64 O    -0.00575    0.00386    0.00054
 65 O     0.00472   -0.01599    0.17026
 66 O     0.01612   -0.02876    0.11857
 67 Ti   -0.15180    0.23359   -0.15375
 68 Ti    0.16683    0.23243   -0.20225
 69 O    -0.26517   -0.38281   -0.04618
 70 O     0.24911   -0.49756    0.08394
 71 O     0.03091   -0.10388   -0.01652
 72 N    -0.61052   -0.05287    0.85582
 73 N     1.05220   -1.07400    0.67924
 74 O    -0.52493    0.59275   -2.30128

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.169520    3.587430   26.333847    ( 0.0000,  0.0000,  0.0000)
  73 N      3.476935    3.913595   25.324318    ( 0.0000,  0.0000,  0.0000)
  74 O      3.177884    4.855349   23.700589    ( 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  15:16:28  -2.46   +inf  -615.600478    4      1      
iter:   2  15:19:36  -2.93  -3.30  -615.654591    3      1      
iter:   3  15:22:43  -3.21  -3.11  -615.620119    3      1      
iter:   4  15:25:49  -3.40  -3.58  -615.615647    3      1      
iter:   5  15:28:55  -3.53  -3.76  -615.614461    2      1      
iter:   6  15:32:01  -3.61  -3.87  -615.615984    3      1      
iter:   7  15:35:05  -3.74  -3.86  -615.614623    2      1      
iter:   8  15:38:08  -4.01  -4.13  -615.614358    2      1      
iter:   9  15:41:11  -4.27  -4.20  -615.613546    3      1      
iter:  10  15:44:15  -4.33  -4.40  -615.613932    2      1      
iter:  11  15:47:18  -4.54  -4.29  -615.614446    2      1      
iter:  12  15:50:22  -4.58  -4.26  -615.614860    2      1      
iter:  13  15:53:26  -4.80  -4.18  -615.614186    3      1      
iter:  14  15:56:29  -4.87  -4.31  -615.613803    2      1      
iter:  15  15:59:31  -5.12  -4.31  -615.613474    2      1      
iter:  16  16:02:34  -5.45  -4.32  -615.613428    2      1      
iter:  17  16:05:37  -5.44  -4.31  -615.613802    3      1      
iter:  18  16:08:39  -5.57  -4.41  -615.613944    2      1      
iter:  19  16:11:42  -5.82  -4.47  -615.614116    2      1      
iter:  20  16:14:44  -5.84  -4.49  -615.613726    2      1      
iter:  21  16:17:47  -5.79  -4.61  -615.614288    2      1      
iter:  22  16:20:50  -6.39  -4.63  -615.614140    2      1      
iter:  23  16:23:52  -6.59  -4.69  -615.614043    2      1      
iter:  24  16:26:55  -6.60  -4.92  -615.614102    2      1      
iter:  25  16:29:58  -6.92  -4.95  -615.614024    2      1      
iter:  26  16:33:02  -7.04  -4.99  -615.614012    2      1      
iter:  27  16:36:05  -7.05  -5.08  -615.613836    2      1      
iter:  28  16:39:08  -7.26  -5.10  -615.613984    2      1      
iter:  29  16:42:11  -7.23  -5.30  -615.613995    2      1      
iter:  30  16:45:13  -7.38  -5.34  -615.613956    2      1      
iter:  31  16:48:16  -7.49  -5.44  -615.614016    2      1      

Converged after 31 iterations.

Dipole moment: (-48.226660, -51.172826, -0.231837) |e|*Ang

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

Kinetic:       +664.301340
Potential:     -823.329835
External:        +0.000000
XC:            -487.999072
Entropy (-ST):   -0.476084
Local:          +31.651593
--------------------------
Free energy:   -615.852058
Extrapolated:  -615.614016

Fermi level: -6.96356

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.13850    0.18931
  0   295     -7.01399    0.13855
  0   296     -6.88605    0.07008
  0   297     -5.81993    0.00000

  1   294     -7.16412    0.39173
  1   295     -7.02188    0.28525
  1   296     -6.94748    0.20440
  1   297     -5.59210    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00079    1.97445
  1 Ti   -0.00011    0.00481   -3.02213
  2 Ti    0.00006   -0.00125    3.25931
  3 O    -2.34593   -0.00031   -1.02242
  4 O     2.34568   -0.00032   -1.02240
  5 O    -0.00011   -0.00463    0.68082
  6 O    -0.00033    0.00398   -1.94965
  7 Ti    0.00361    0.00203    2.36359
  8 Ti   -0.00212    0.08318   -0.29058
  9 O    -0.66400    0.00350   -0.07984
 10 O     0.65802    0.01024   -0.09116
 11 O    -0.01032    0.02261   -1.24393
 12 O     0.00017    0.00096    0.04634
 13 Ti   -0.00257   -0.01258   -0.08847
 14 Ti    0.00105   -0.02655   -0.03689
 15 O     0.00195   -0.02515    0.00748
 16 O     0.00313   -0.01514   -0.00208
 17 O     0.01470    0.02538    0.22723
 18 O     0.00811    0.02028    0.14001
 19 Ti    0.00173   -0.04586   -0.11308
 20 Ti   -0.08177   -0.41722   -0.61511
 21 O    -0.14480    0.06277    0.07284
 22 O     0.14085    0.07767    0.05613
 23 O    -0.02756    0.11350    0.05043
 24 O    -0.00000    0.00198    1.97364
 25 Ti   -0.00004   -0.00658   -3.00952
 26 Ti    0.00008   -0.00021    3.25757
 27 O    -2.34530    0.00084   -1.02186
 28 O     2.34508    0.00089   -1.02191
 29 O    -0.00071    0.00837    0.69313
 30 O    -0.00033    0.00416   -1.94832
 31 Ti    0.00229    0.01258    2.38517
 32 Ti   -0.00418   -0.02397   -0.28321
 33 O    -0.70608    0.02601   -0.04955
 34 O     0.70259    0.02290   -0.05629
 35 O    -0.01116    0.03683   -1.23893
 36 O     0.00116   -0.01500    0.06722
 37 Ti   -0.00400   -0.00845   -0.12638
 38 Ti   -0.00030   -0.00298   -0.05765
 39 O     0.02272   -0.00373    0.00886
 40 O    -0.01066    0.00071    0.00954
 41 O    -0.00675   -0.01331    0.19617
 42 O     0.00830   -0.01724    0.15549
 43 Ti    0.08119   -0.17325   -0.22293
 44 Ti    0.02701    0.43659    0.27735
 45 O    -0.39524    0.51255    0.46087
 46 O     0.39640    0.42813    0.34541
 47 O    -0.02396   -0.04091    0.18938
 48 O     0.00007   -0.00063    1.97581
 49 Ti   -0.00015   -0.00040   -3.01568
 50 Ti    0.00010    0.00214    3.25888
 51 O    -2.34487   -0.00039   -1.02164
 52 O     2.34460   -0.00034   -1.02157
 53 O    -0.00131    0.01570    0.70491
 54 O    -0.00040   -0.00064   -1.94918
 55 Ti    0.00570   -0.00855    2.38495
 56 Ti   -0.00529   -0.05261   -0.32072
 57 O    -0.71443    0.02869   -0.03816
 58 O     0.70777    0.02593   -0.05265
 59 O    -0.00853    0.04658   -1.24818
 60 O     0.00555   -0.00652    0.03820
 61 Ti    0.00141    0.01303   -0.12032
 62 Ti   -0.00756    0.01160   -0.05921
 63 O     0.00989   -0.01372    0.01546
 64 O    -0.00644    0.00361    0.00116
 65 O     0.00464   -0.01673    0.18354
 66 O     0.01611   -0.03045    0.12855
 67 Ti   -0.15077    0.24422   -0.16622
 68 Ti    0.16698    0.25575   -0.22245
 69 O    -0.29072   -0.41632   -0.02155
 70 O     0.27138   -0.52807    0.10371
 71 O     0.03114   -0.10945   -0.01647
 72 N    -0.57502   -0.04733    0.76335
 73 N     1.04481   -1.13202    0.75186
 74 O    -0.49881    0.66246   -2.34740

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.181583    3.612692   26.338142    ( 0.0000,  0.0000,  0.0000)
  73 N      3.462431    3.902195   25.308338    ( 0.0000,  0.0000,  0.0000)
  74 O      3.172840    4.849760   23.713514    ( 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  17:03:32  -2.08   +inf  -615.551880    4      1      
iter:   2  17:06:36  -2.49  -2.89  -615.740829    3      1      
iter:   3  17:09:39  -2.82  -2.74  -615.590060    4      1      
iter:   4  17:12:43  -3.03  -3.22  -615.577565    3      1      
iter:   5  17:15:46  -3.16  -3.40  -615.568108    3      1      
iter:   6  17:18:51  -3.20  -3.63  -615.565583    3      1      
iter:   7  17:21:55  -3.29  -3.72  -615.566952    3      1      
iter:   8  17:24:58  -3.54  -3.87  -615.565363    3      1      
iter:   9  17:28:01  -3.84  -3.93  -615.568269    3      1      
iter:  10  17:31:06  -3.98  -4.08  -615.568238    2      1      
iter:  11  17:34:10  -4.14  -4.15  -615.567181    3      1      
iter:  12  17:37:14  -4.27  -4.33  -615.566212    2      1      
iter:  13  17:40:16  -4.35  -4.23  -615.567514    2      1      
iter:  14  17:43:21  -4.51  -4.47  -615.567482    3      1      
iter:  15  17:46:24  -4.75  -4.47  -615.567807    2      1      
iter:  16  17:49:26  -4.99  -4.55  -615.567494    2      1      
iter:  17  17:52:28  -5.21  -4.76  -615.567851    2      1      
iter:  18  17:55:31  -5.49  -4.92  -615.567971    2      1      
iter:  19  17:58:34  -5.60  -5.00  -615.567904    2      1      
iter:  20  18:01:37  -5.87  -5.24  -615.567747    2      1      
iter:  21  18:04:39  -5.95  -5.21  -615.567897    2      1      
iter:  22  18:07:41  -6.16  -5.38  -615.567837    2      1      
iter:  23  18:10:44  -6.50  -5.39  -615.567878    2      1      
iter:  24  18:13:49  -6.54  -5.48  -615.567902    2      1      
iter:  25  18:16:52  -6.67  -5.53  -615.567859    2      1      
iter:  26  18:19:55  -6.84  -5.69  -615.567895    2      1      
iter:  27  18:22:58  -6.94  -5.68  -615.567858    2      1      
iter:  28  18:26:01  -7.19  -5.82  -615.567868    2      1      
iter:  29  18:29:04  -7.22  -5.90  -615.567871    2      1      
iter:  30  18:32:08  -7.56  -6.04  -615.567886    2      1      

Converged after 30 iterations.

Dipole moment: (-48.227572, -51.175279, -0.188254) |e|*Ang

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

Kinetic:       +663.380885
Potential:     -822.516375
External:        +0.000000
XC:            -487.852187
Entropy (-ST):   -0.471176
Local:          +31.655380
--------------------------
Free energy:   -615.803474
Extrapolated:  -615.567886

Fermi level: -6.92294

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.09882    0.18957
  0   295     -6.96707    0.13524
  0   296     -6.85003    0.07231
  0   297     -5.77995    0.00000

  1   294     -7.12834    0.39393
  1   295     -6.97540    0.27922
  1   296     -6.91095    0.20892
  1   297     -5.55212    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00079    1.97409
  1 Ti   -0.00010    0.00483   -3.02285
  2 Ti    0.00006   -0.00124    3.26056
  3 O    -2.34627   -0.00031   -1.02276
  4 O     2.34603   -0.00032   -1.02275
  5 O    -0.00011   -0.00461    0.68178
  6 O    -0.00033    0.00400   -1.94984
  7 Ti    0.00361    0.00223    2.36418
  8 Ti   -0.00211    0.08309   -0.29350
  9 O    -0.66470    0.00351   -0.07958
 10 O     0.65873    0.01026   -0.09089
 11 O    -0.01034    0.02270   -1.24390
 12 O     0.00015    0.00034    0.05152
 13 Ti   -0.00264   -0.01313   -0.09948
 14 Ti    0.00112   -0.02696   -0.04797
 15 O     0.00260   -0.02461    0.00897
 16 O     0.00249   -0.01460   -0.00059
 17 O     0.01465    0.02745    0.25070
 18 O     0.00817    0.02373    0.15876
 19 Ti    0.00168   -0.05056   -0.13018
 20 Ti   -0.07914   -0.45885   -0.64513
 21 O    -0.15469    0.06303    0.07457
 22 O     0.15105    0.07795    0.05770
 23 O    -0.02691    0.12525    0.05422
 24 O    -0.00000    0.00199    1.97327
 25 Ti   -0.00003   -0.00662   -3.01029
 26 Ti    0.00008   -0.00023    3.25879
 27 O    -2.34565    0.00084   -1.02220
 28 O     2.34543    0.00089   -1.02224
 29 O    -0.00071    0.00837    0.69432
 30 O    -0.00033    0.00415   -1.94844
 31 Ti    0.00230    0.01252    2.38583
 32 Ti   -0.00417   -0.02405   -0.28659
 33 O    -0.70683    0.02609   -0.04921
 34 O     0.70335    0.02296   -0.05596
 35 O    -0.01117    0.03685   -1.23880
 36 O     0.00114   -0.01506    0.07411
 37 Ti   -0.00414   -0.00749   -0.13941
 38 Ti   -0.00024   -0.00212   -0.06838
 39 O     0.02376   -0.00410    0.01012
 40 O    -0.01167    0.00035    0.01082
 41 O    -0.00673   -0.01402    0.21328
 42 O     0.00816   -0.01851    0.17656
 43 Ti    0.07918   -0.18565   -0.24490
 44 Ti    0.01408    0.42667    0.30120
 45 O    -0.42318    0.55833    0.47771
 46 O     0.42549    0.47724    0.36082
 47 O    -0.02574   -0.04183    0.20406
 48 O     0.00007   -0.00064    1.97544
 49 Ti   -0.00015   -0.00038   -3.01648
 50 Ti    0.00010    0.00215    3.26009
 51 O    -2.34522   -0.00040   -1.02199
 52 O     2.34495   -0.00034   -1.02192
 53 O    -0.00131    0.01568    0.70584
 54 O    -0.00040   -0.00065   -1.94932
 55 Ti    0.00569   -0.00868    2.38558
 56 Ti   -0.00528   -0.05248   -0.32349
 57 O    -0.71514    0.02862   -0.03784
 58 O     0.70848    0.02585   -0.05233
 59 O    -0.00853    0.04660   -1.24811
 60 O     0.00553   -0.00602    0.04329
 61 Ti    0.00127    0.01313   -0.13276
 62 Ti   -0.00756    0.01146   -0.06746
 63 O     0.01100   -0.01416    0.01666
 64 O    -0.00746    0.00318    0.00244
 65 O     0.00471   -0.01822    0.20726
 66 O     0.01581   -0.03400    0.14639
 67 Ti   -0.14484    0.26274   -0.18710
 68 Ti    0.16239    0.29639   -0.25520
 69 O    -0.32803   -0.47019    0.01425
 70 O     0.30600   -0.57608    0.13266
 71 O     0.03027   -0.11940   -0.01603
 72 N    -0.47255    0.09403    0.63811
 73 N     1.02168   -1.26244    0.75950
 74 O    -0.49211    0.69929   -2.41586

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.197197    3.626436   26.342031    ( 0.0000,  0.0000,  0.0000)
  73 N      3.448711    3.891312   25.298819    ( 0.0000,  0.0000,  0.0000)
  74 O      3.176767    4.852531   23.721205    ( 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  19:12:09  -2.27   +inf  -615.522552    3      1      
iter:   2  19:15:17  -2.72  -3.29  -615.585491    3      1      
iter:   3  19:18:23  -3.02  -3.08  -615.544724    3      1      
iter:   4  19:21:30  -3.21  -3.62  -615.540907    3      1      
iter:   5  19:24:36  -3.32  -3.79  -615.539731    3      1      
iter:   6  19:27:42  -3.37  -3.89  -615.541804    3      1      
iter:   7  19:30:49  -3.62  -3.92  -615.541813    2      1      
iter:   8  19:33:55  -3.79  -4.12  -615.542093    2      1      
iter:   9  19:37:01  -4.07  -4.14  -615.540593    3      1      
iter:  10  19:40:08  -4.19  -4.43  -615.541522    2      1      
iter:  11  19:43:14  -4.32  -4.37  -615.540130    3      1      
iter:  12  19:46:21  -4.53  -4.39  -615.540403    3      1      
iter:  13  19:49:27  -4.51  -4.43  -615.540831    2      1      
iter:  14  19:52:34  -4.75  -4.60  -615.541746    3      1      
iter:  15  19:55:38  -5.01  -4.50  -615.541062    3      1      
iter:  16  19:58:42  -5.14  -4.86  -615.541054    2      1      
iter:  17  20:01:45  -5.35  -4.80  -615.540996    2      1      
iter:  18  20:04:47  -5.46  -4.80  -615.541063    2      1      
iter:  19  20:07:50  -5.62  -4.83  -615.540988    2      1      
iter:  20  20:10:54  -5.74  -4.80  -615.541143    2      1      
iter:  21  20:13:57  -5.99  -4.96  -615.541351    2      1      
iter:  22  20:17:00  -6.19  -4.99  -615.541150    2      1      
iter:  23  20:20:02  -6.10  -5.22  -615.541193    2      1      
iter:  24  20:23:04  -6.57  -5.24  -615.541148    2      1      
iter:  25  20:26:09  -6.80  -5.27  -615.541257    1      1      
iter:  26  20:29:07  -6.85  -5.27  -615.541204    2      1      
iter:  27  20:32:04  -7.11  -5.55  -615.541132    2      1      
iter:  28  20:35:01  -7.37  -5.45  -615.541189    2      1      
iter:  29  20:37:58  -7.61  -5.71  -615.541161    2      1      

Converged after 29 iterations.

Dipole moment: (-48.229753, -51.178036, -0.161204) |e|*Ang

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

Kinetic:       +663.058456
Potential:     -822.217177
External:        +0.000000
XC:            -487.803935
Entropy (-ST):   -0.468401
Local:          +31.655696
--------------------------
Free energy:   -615.775361
Extrapolated:  -615.541161

Fermi level: -6.89776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.07405    0.18968
  0   295     -6.93842    0.13339
  0   296     -6.82819    0.07395
  0   297     -5.75517    0.00000

  1   294     -7.10592    0.39515
  1   295     -6.94628    0.27510
  1   296     -6.88930    0.21283
  1   297     -5.52734    0.00000



Forces in eV/Ang:
  0 O    -0.00006    0.00080    1.97373
  1 Ti   -0.00010    0.00484   -3.02339
  2 Ti    0.00006   -0.00124    3.26134
  3 O    -2.34650   -0.00031   -1.02293
  4 O     2.34625   -0.00032   -1.02292
  5 O    -0.00012   -0.00461    0.68240
  6 O    -0.00033    0.00400   -1.94984
  7 Ti    0.00360    0.00233    2.36460
  8 Ti   -0.00211    0.08301   -0.29554
  9 O    -0.66513    0.00351   -0.07939
 10 O     0.65917    0.01027   -0.09070
 11 O    -0.01034    0.02277   -1.24379
 12 O     0.00013   -0.00011    0.05508
 13 Ti   -0.00260   -0.01348   -0.10688
 14 Ti    0.00103   -0.02732   -0.05527
 15 O     0.00287   -0.02439    0.01001
 16 O     0.00222   -0.01429    0.00039
 17 O     0.01437    0.02863    0.26607
 18 O     0.00849    0.02596    0.17133
 19 Ti    0.00163   -0.05261   -0.14196
 20 Ti   -0.07332   -0.48517   -0.66505
 21 O    -0.16035    0.06363    0.07532
 22 O     0.15684    0.07802    0.05837
 23 O    -0.02559    0.13248    0.05644
 24 O    -0.00000    0.00199    1.97290
 25 Ti   -0.00003   -0.00664   -3.01088
 26 Ti    0.00008   -0.00024    3.25953
 27 O    -2.34588    0.00084   -1.02237
 28 O     2.34566    0.00089   -1.02241
 29 O    -0.00072    0.00838    0.69508
 30 O    -0.00033    0.00416   -1.94843
 31 Ti    0.00231    0.01242    2.38627
 32 Ti   -0.00417   -0.02410   -0.28899
 33 O    -0.70731    0.02613   -0.04899
 34 O     0.70383    0.02299   -0.05574
 35 O    -0.01118    0.03688   -1.23861
 36 O     0.00110   -0.01507    0.07873
 37 Ti   -0.00395   -0.00678   -0.14790
 38 Ti   -0.00022   -0.00178   -0.07602
 39 O     0.02434   -0.00420    0.01100
 40 O    -0.01222    0.00016    0.01167
 41 O    -0.00656   -0.01436    0.22447
 42 O     0.00785   -0.01904    0.19057
 43 Ti    0.07346   -0.19354   -0.25962
 44 Ti    0.00991    0.43340    0.31955
 45 O    -0.43972    0.58355    0.48645
 46 O     0.44286    0.50942    0.37647
 47 O    -0.02446   -0.04252    0.21265
 48 O     0.00007   -0.00064    1.97508
 49 Ti   -0.00015   -0.00037   -3.01709
 50 Ti    0.00010    0.00216    3.26085
 51 O    -2.34545   -0.00040   -1.02216
 52 O     2.34518   -0.00034   -1.02210
 53 O    -0.00131    0.01568    0.70646
 54 O    -0.00040   -0.00065   -1.94932
 55 Ti    0.00568   -0.00868    2.38599
 56 Ti   -0.00527   -0.05239   -0.32547
 57 O    -0.71560    0.02860   -0.03762
 58 O     0.70893    0.02582   -0.05212
 59 O    -0.00852    0.04661   -1.24795
 60 O     0.00553   -0.00565    0.04675
 61 Ti    0.00097    0.01305   -0.14111
 62 Ti   -0.00749    0.01166   -0.07385
 63 O     0.01157   -0.01439    0.01748
 64 O    -0.00791    0.00297    0.00342
 65 O     0.00499   -0.01896    0.22271
 66 O     0.01519   -0.03634    0.15866
 67 Ti   -0.13668    0.27339   -0.20030
 68 Ti    0.15455    0.32102   -0.27494
 69 O    -0.34689   -0.50267    0.03230
 70 O     0.32506   -0.60298    0.14594
 71 O     0.02856   -0.12572   -0.01580
 72 N    -0.49043    0.16322    0.79259
 73 N     0.97830   -1.28070    0.63820
 74 O    -0.45272    0.74509   -2.46465

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.223276    3.652542   26.349688    ( 0.0000,  0.0000,  0.0000)
  73 N      3.425162    3.870896   25.279779    ( 0.0000,  0.0000,  0.0000)
  74 O      3.182943    4.857954   23.738529    ( 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  20:45:37  -1.71   +inf  -615.613946    5      1      
iter:   2  20:48:40  -2.07  -2.56  -615.928139    3      1      
iter:   3  20:51:44  -2.48  -2.57  -615.574153    4      1      
iter:   4  20:54:48  -2.69  -2.89  -615.539569    3      1      
iter:   5  20:57:52  -2.81  -3.02  -615.504515    4      1      
iter:   6  21:00:56  -2.94  -3.31  -615.485880    3      1      
iter:   7  21:04:01  -3.04  -3.43  -615.583089    4      1      
iter:   8  21:07:06  -3.17  -2.92  -615.542020    4      1      
iter:   9  21:10:11  -3.15  -3.06  -615.483803    4      1      
iter:  10  21:13:15  -3.39  -3.19  -615.496589    3      1      
iter:  11  21:16:20  -3.68  -3.75  -615.495138    3      1      
iter:  12  21:19:23  -3.76  -3.79  -615.496570    3      1      
iter:  13  21:22:27  -3.79  -3.90  -615.495087    3      1      
iter:  14  21:25:31  -4.28  -4.02  -615.496016    3      1      
iter:  15  21:28:34  -4.35  -4.21  -615.496578    2      1      
iter:  16  21:31:37  -4.47  -4.22  -615.495994    2      1      
iter:  17  21:34:43  -4.66  -4.32  -615.495376    3      1      
iter:  18  21:37:46  -5.01  -4.33  -615.496382    2      1      
iter:  19  21:40:48  -5.04  -4.47  -615.495555    2      1      
iter:  20  21:43:51  -5.14  -4.39  -615.496232    2      1      
iter:  21  21:46:54  -5.52  -4.73  -615.495951    2      1      
iter:  22  21:49:57  -5.50  -4.69  -615.495892    2      1      
iter:  23  21:53:00  -5.67  -4.73  -615.496380    2      1      
iter:  24  21:56:02  -5.92  -4.98  -615.496331    2      1      
iter:  25  21:59:05  -6.04  -5.07  -615.496413    2      1      
iter:  26  22:02:08  -6.08  -5.12  -615.496169    2      1      
iter:  27  22:05:10  -6.35  -5.25  -615.496269    2      1      
iter:  28  22:08:13  -6.43  -5.43  -615.496297    2      1      
iter:  29  22:11:16  -6.54  -5.47  -615.496273    2      1      
iter:  30  22:14:19  -6.61  -5.55  -615.496287    2      1      
iter:  31  22:17:21  -6.91  -5.65  -615.496214    2      1      
iter:  32  22:20:24  -6.99  -5.66  -615.496251    1      1      
iter:  33  22:23:24  -7.15  -5.84  -615.496260    2      1      
iter:  34  22:26:21  -7.23  -5.92  -615.496265    2      1      
iter:  35  22:29:17  -7.33  -5.96  -615.496270    2      1      
iter:  36  22:32:14  -7.52  -5.98  -615.496270    2      1      

Converged after 36 iterations.

Dipole moment: (-48.234069, -51.181407, -0.118407) |e|*Ang

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

Kinetic:       +661.195282
Potential:     -820.639245
External:        +0.000000
XC:            -487.477629
Entropy (-ST):   -0.462501
Local:          +31.656571
--------------------------
Free energy:   -615.727521
Extrapolated:  -615.496270

Fermi level: -6.85780

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.03501    0.18994
  0   295     -6.89099    0.12938
  0   296     -6.79493    0.07729
  0   297     -5.71588    0.00000

  1   294     -7.07138    0.39748
  1   295     -6.89921    0.26759
  1   296     -6.85560    0.21978
  1   297     -5.48805    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00082    1.97385
  1 Ti   -0.00010    0.00486   -3.02435
  2 Ti    0.00007   -0.00125    3.26253
  3 O    -2.34699   -0.00032   -1.02305
  4 O     2.34674   -0.00032   -1.02303
  5 O    -0.00012   -0.00459    0.68397
  6 O    -0.00033    0.00404   -1.94976
  7 Ti    0.00358    0.00241    2.36538
  8 Ti   -0.00210    0.08280   -0.30018
  9 O    -0.66620    0.00349   -0.07891
 10 O     0.66024    0.01026   -0.09022
 11 O    -0.01035    0.02293   -1.24360
 12 O     0.00008   -0.00115    0.06299
 13 Ti   -0.00251   -0.01377   -0.12331
 14 Ti    0.00083   -0.02816   -0.07060
 15 O     0.00367   -0.02404    0.01258
 16 O     0.00144   -0.01378    0.00285
 17 O     0.01384    0.03117    0.29889
 18 O     0.00909    0.03056    0.19749
 19 Ti    0.00157   -0.05542   -0.16451
 20 Ti   -0.06256   -0.54047   -0.70412
 21 O    -0.17257    0.06435    0.07716
 22 O     0.16939    0.07784    0.06001
 23 O    -0.02309    0.14766    0.06013
 24 O     0.00000    0.00199    1.97302
 25 Ti   -0.00002   -0.00667   -3.01194
 26 Ti    0.00009   -0.00023    3.26071
 27 O    -2.34637    0.00085   -1.02248
 28 O     2.34614    0.00090   -1.02253
 29 O    -0.00073    0.00840    0.69700
 30 O    -0.00033    0.00417   -1.94833
 31 Ti    0.00232    0.01231    2.38704
 32 Ti   -0.00417   -0.02416   -0.29448
 33 O    -0.70846    0.02625   -0.04847
 34 O     0.70498    0.02309   -0.05523
 35 O    -0.01119    0.03694   -1.23821
 36 O     0.00102   -0.01507    0.08883
 37 Ti   -0.00353   -0.00552   -0.16618
 38 Ti   -0.00018   -0.00124   -0.09294
 39 O     0.02568   -0.00432    0.01331
 40 O    -0.01352   -0.00013    0.01390
 41 O    -0.00626   -0.01504    0.24876
 42 O     0.00709   -0.01999    0.22029
 43 Ti    0.06313   -0.20964   -0.28637
 44 Ti   -0.00160    0.45069    0.37637
 45 O    -0.47637    0.63891    0.50636
 46 O     0.48048    0.57746    0.40914
 47 O    -0.02222   -0.04351    0.22949
 48 O     0.00007   -0.00066    1.97522
 49 Ti   -0.00015   -0.00037   -3.01815
 50 Ti    0.00010    0.00217    3.26204
 51 O    -2.34594   -0.00040   -1.02228
 52 O     2.34567   -0.00035   -1.02221
 53 O    -0.00131    0.01564    0.70802
 54 O    -0.00040   -0.00070   -1.94923
 55 Ti    0.00566   -0.00865    2.38669
 56 Ti   -0.00524   -0.05219   -0.33003
 57 O    -0.71670    0.02852   -0.03711
 58 O     0.71000    0.02574   -0.05163
 59 O    -0.00852    0.04663   -1.24763
 60 O     0.00552   -0.00491    0.05454
 61 Ti    0.00028    0.01261   -0.15959
 62 Ti   -0.00733    0.01242   -0.08794
 63 O     0.01293   -0.01494    0.01959
 64 O    -0.00908    0.00248    0.00589
 65 O     0.00565   -0.02080    0.25652
 66 O     0.01384   -0.04146    0.18435
 67 Ti   -0.11992    0.29392   -0.22470
 68 Ti    0.13866    0.37536   -0.31530
 69 O    -0.38795   -0.57276    0.07207
 70 O     0.36713   -0.66176    0.17471
 71 O     0.02515   -0.13965   -0.01554
 72 N    -0.24901    0.36958    0.14598
 73 N     0.78766   -1.54282    1.03423
 74 O    -0.38510    0.73945   -2.49688

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.252857    3.675338   26.335359    ( 0.0000,  0.0000,  0.0000)
  73 N      3.399724    3.847784   25.261616    ( 0.0000,  0.0000,  0.0000)
  74 O      3.197572    4.862334   23.748039    ( 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  22:39:54  -1.75   +inf  -615.776713    3      1      
iter:   2  22:42:59  -1.98  -2.58  -615.690591    5      1      
iter:   3  22:46:03  -2.43  -2.49  -615.513814    4      1      
iter:   4  22:49:07  -2.73  -3.02  -615.473416    3      1      
iter:   5  22:52:11  -2.76  -3.26  -615.471347    4      1      
iter:   6  22:55:16  -2.90  -3.03  -615.454243    4      1      
iter:   7  22:58:21  -2.91  -3.45  -615.468081    4      1      
iter:   8  23:01:26  -3.20  -3.30  -615.458080    3      1      
iter:   9  23:04:32  -3.41  -3.51  -615.458383    3      1      
iter:  10  23:07:36  -3.53  -3.81  -615.458870    3      1      
iter:  11  23:10:41  -3.70  -3.82  -615.461937    3      1      
iter:  12  23:13:45  -3.84  -4.10  -615.460732    3      1      
iter:  13  23:16:48  -4.03  -4.23  -615.461757    3      1      
iter:  14  23:19:53  -4.16  -4.30  -615.461360    2      1      
iter:  15  23:22:57  -4.39  -4.34  -615.462239    3      1      
iter:  16  23:26:02  -4.47  -4.33  -615.461450    3      1      
iter:  17  23:29:08  -4.68  -4.42  -615.461607    2      1      
iter:  18  23:32:11  -4.86  -4.62  -615.461661    3      1      
iter:  19  23:35:13  -4.81  -4.65  -615.461678    3      1      
iter:  20  23:38:16  -5.18  -4.83  -615.461553    2      1      
iter:  21  23:41:20  -5.18  -4.85  -615.461694    2      1      
iter:  22  23:44:23  -5.45  -4.87  -615.461659    3      1      
iter:  23  23:47:26  -5.85  -5.16  -615.461613    2      1      
iter:  24  23:50:29  -5.98  -5.15  -615.461601    2      1      
iter:  25  23:53:31  -5.90  -5.12  -615.461709    2      1      
iter:  26  23:56:34  -6.29  -5.15  -615.461680    2      1      
iter:  27  23:59:38  -6.42  -5.12  -615.461666    2      1      
iter:  28  00:02:41  -6.60  -5.13  -615.461665    2      1      
iter:  29  00:05:44  -6.78  -4.98  -615.461706    2      1      
iter:  30  00:08:45  -6.53  -5.19  -615.461669    2      1      
iter:  31  00:11:43  -7.01  -5.21  -615.461636    2      1      
iter:  32  00:14:41  -7.09  -5.11  -615.461616    2      1      
iter:  33  00:17:39  -6.93  -5.15  -615.461657    2      1      
iter:  34  00:20:37  -7.15  -5.26  -615.461730    2      1      
iter:  35  00:23:36  -7.34  -5.31  -615.461566    2      1      
iter:  36  00:26:34  -7.47  -5.27  -615.461676    2      1      

Converged after 36 iterations.

Dipole moment: (-48.238708, -51.185274, -0.089714) |e|*Ang

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

Kinetic:       +662.859654
Potential:     -821.904024
External:        +0.000000
XC:            -487.843854
Entropy (-ST):   -0.458995
Local:          +31.656045
--------------------------
Free energy:   -615.691173
Extrapolated:  -615.461676

Fermi level: -6.83100

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.00871    0.19008
  0   295     -6.85960    0.12689
  0   296     -6.77292    0.07972
  0   297     -5.68956    0.00000

  1   294     -7.04761    0.39874
  1   295     -6.86700    0.26179
  1   296     -6.83430    0.22589
  1   297     -5.46173    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00083    1.97441
  1 Ti   -0.00010    0.00488   -3.02496
  2 Ti    0.00007   -0.00125    3.26321
  3 O    -2.34723   -0.00032   -1.02325
  4 O     2.34698   -0.00032   -1.02323
  5 O    -0.00013   -0.00458    0.68487
  6 O    -0.00033    0.00406   -1.94993
  7 Ti    0.00356    0.00247    2.36597
  8 Ti   -0.00211    0.08271   -0.30300
  9 O    -0.66687    0.00348   -0.07866
 10 O     0.66093    0.01027   -0.08996
 11 O    -0.01033    0.02304   -1.24345
 12 O     0.00002   -0.00178    0.06803
 13 Ti   -0.00224   -0.01423   -0.13411
 14 Ti    0.00046   -0.02867   -0.08165
 15 O     0.00388   -0.02394    0.01416
 16 O     0.00124   -0.01335    0.00420
 17 O     0.01317    0.03254    0.31968
 18 O     0.00984    0.03344    0.21506
 19 Ti    0.00151   -0.05726   -0.18128
 20 Ti   -0.05031   -0.57235   -0.72956
 21 O    -0.17917    0.06524    0.07867
 22 O     0.17639    0.07719    0.06125
 23 O    -0.02036    0.15691    0.06383
 24 O     0.00000    0.00200    1.97358
 25 Ti   -0.00002   -0.00669   -3.01260
 26 Ti    0.00009   -0.00023    3.26136
 27 O    -2.34661    0.00086   -1.02268
 28 O     2.34638    0.00090   -1.02272
 29 O    -0.00074    0.00840    0.69812
 30 O    -0.00033    0.00418   -1.94848
 31 Ti    0.00234    0.01227    2.38766
 32 Ti   -0.00417   -0.02418   -0.29768
 33 O    -0.70919    0.02632   -0.04816
 34 O     0.70572    0.02314   -0.05493
 35 O    -0.01121    0.03699   -1.23775
 36 O     0.00093   -0.01499    0.09513
 37 Ti   -0.00286   -0.00391   -0.17783
 38 Ti   -0.00012   -0.00068   -0.10507
 39 O     0.02623   -0.00414    0.01466
 40 O    -0.01408   -0.00025    0.01508
 41 O    -0.00568   -0.01546    0.26280
 42 O     0.00579   -0.02039    0.24024
 43 Ti    0.05094   -0.21976   -0.30656
 44 Ti   -0.00132    0.46019    0.37633
 45 O    -0.49634    0.66688    0.51345
 46 O     0.50069    0.61911    0.43512
 47 O    -0.01777   -0.04403    0.24085
 48 O     0.00007   -0.00067    1.97578
 49 Ti   -0.00015   -0.00038   -3.01882
 50 Ti    0.00010    0.00218    3.26271
 51 O    -2.34618   -0.00040   -1.02247
 52 O     2.34591   -0.00035   -1.02240
 53 O    -0.00132    0.01563    0.70893
 54 O    -0.00040   -0.00072   -1.94938
 55 Ti    0.00566   -0.00867    2.38731
 56 Ti   -0.00523   -0.05213   -0.33271
 57 O    -0.71741    0.02847   -0.03678
 58 O     0.71069    0.02570   -0.05132
 59 O    -0.00852    0.04664   -1.24732
 60 O     0.00553   -0.00450    0.05950
 61 Ti   -0.00076    0.01184   -0.17130
 62 Ti   -0.00708    0.01266   -0.09805
 63 O     0.01361   -0.01545    0.02062
 64 O    -0.00955    0.00207    0.00737
 65 O     0.00675   -0.02159    0.27787
 66 O     0.01172   -0.04463    0.20162
 67 Ti   -0.09860    0.30668   -0.24276
 68 Ti    0.11736    0.40591   -0.34123
 69 O    -0.40747   -0.61428    0.09760
 70 O     0.39089   -0.69051    0.18698
 71 O     0.02075   -0.14828   -0.01450
 72 N    -0.41970    0.17055    1.98153
 73 N     0.83122   -1.38118   -0.81608
 74 O    -0.32157    0.77856   -2.53595

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.281958    3.695731   26.339860    ( 0.0000,  0.0000,  0.0000)
  73 N      3.374105    3.824391   25.241705    ( 0.0000,  0.0000,  0.0000)
  74 O      3.209286    4.868142   23.763413    ( 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  00:34:13  -1.65   +inf  -615.843490    5      1      
iter:   2  00:37:17  -1.98  -2.46  -615.856667    2      1      
iter:   3  00:40:21  -2.44  -2.59  -615.519064    5      1      
iter:   4  00:43:26  -2.65  -2.90  -615.510456    3      1      
iter:   5  00:46:31  -2.78  -2.93  -615.481777    4      1      
iter:   6  00:49:36  -2.81  -3.11  -615.439329    4      1      
iter:   7  00:52:40  -3.11  -2.95  -615.441367    3      1      
iter:   8  00:55:45  -3.07  -2.93  -615.475987    3      1      
iter:   9  00:58:50  -3.22  -3.23  -615.479791    3      1      
iter:  10  01:01:54  -3.47  -3.19  -615.463608    3      1      
iter:  11  01:04:58  -3.61  -3.40  -615.455041    3      1      
iter:  12  01:08:03  -3.77  -3.64  -615.449229    3      1      
iter:  13  01:11:06  -3.87  -3.75  -615.456127    3      1      
iter:  14  01:14:14  -4.09  -3.74  -615.450959    3      1      
iter:  15  01:17:17  -4.31  -3.88  -615.453046    3      1      
iter:  16  01:20:20  -4.49  -3.98  -615.451031    3      1      
iter:  17  01:23:22  -4.57  -4.24  -615.452010    3      1      
iter:  18  01:26:25  -4.82  -4.44  -615.452091    2      1      
iter:  19  01:29:28  -4.96  -4.43  -615.452170    2      1      
iter:  20  01:32:31  -5.09  -4.39  -615.452402    3      1      
iter:  21  01:35:34  -5.04  -4.40  -615.452788    3      1      
iter:  22  01:38:36  -5.07  -4.25  -615.453015    3      1      
iter:  23  01:41:39  -5.25  -4.17  -615.453035    3      1      
iter:  24  01:44:42  -5.33  -4.38  -615.452279    3      1      
iter:  25  01:47:45  -5.42  -4.65  -615.452333    2      1      
iter:  26  01:50:48  -5.80  -4.63  -615.452269    3      1      
iter:  27  01:53:52  -5.74  -4.87  -615.452305    2      1      
iter:  28  01:56:56  -6.17  -4.99  -615.452160    2      1      
iter:  29  01:59:59  -6.43  -5.10  -615.452170    2      1      
iter:  30  02:03:03  -6.53  -5.14  -615.452134    2      1      
iter:  31  02:06:03  -6.79  -5.22  -615.452165    2      1      
iter:  32  02:09:00  -6.85  -5.34  -615.452163    2      1      
iter:  33  02:11:58  -7.07  -5.39  -615.452125    2      1      
iter:  34  02:14:55  -7.44  -5.58  -615.452191    2      1      

Converged after 34 iterations.

Dipole moment: (-48.244461, -51.185569, -0.077243) |e|*Ang

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

Kinetic:       +659.943011
Potential:     -819.505699
External:        +0.000000
XC:            -487.316613
Entropy (-ST):   -0.454716
Local:          +31.654467
--------------------------
Free energy:   -615.679550
Extrapolated:  -615.452191

Fermi level: -6.81927

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.99747    0.19021
  0   295     -6.84212    0.12375
  0   296     -6.76665    0.08253
  0   297     -5.67829    0.00000

  1   294     -7.03942    0.40017
  1   295     -6.85070    0.25686
  1   296     -6.82709    0.23090
  1   297     -5.45045    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00084    1.97395
  1 Ti   -0.00010    0.00491   -3.02645
  2 Ti    0.00007   -0.00126    3.26345
  3 O    -2.34748   -0.00032   -1.02323
  4 O     2.34723   -0.00033   -1.02321
  5 O    -0.00013   -0.00456    0.68613
  6 O    -0.00034    0.00408   -1.94950
  7 Ti    0.00354    0.00257    2.36654
  8 Ti   -0.00211    0.08255   -0.30722
  9 O    -0.66779    0.00345   -0.07819
 10 O     0.66186    0.01026   -0.08949
 11 O    -0.01032    0.02318   -1.24316
 12 O    -0.00003   -0.00284    0.07480
 13 Ti   -0.00195   -0.01406   -0.14832
 14 Ti    0.00005   -0.02959   -0.09404
 15 O     0.00468   -0.02381    0.01670
 16 O     0.00048   -0.01288    0.00647
 17 O     0.01251    0.03440    0.34616
 18 O     0.01053    0.03707    0.23558
 19 Ti    0.00156   -0.05788   -0.19741
 20 Ti   -0.03848   -0.61685   -0.75853
 21 O    -0.18852    0.06575    0.07994
 22 O     0.18630    0.07625    0.06210
 23 O    -0.01772    0.16852    0.06383
 24 O     0.00001    0.00200    1.97313
 25 Ti   -0.00001   -0.00673   -3.01415
 26 Ti    0.00009   -0.00024    3.26158
 27 O    -2.34687    0.00087   -1.02266
 28 O     2.34663    0.00091   -1.02270
 29 O    -0.00076    0.00843    0.69965
 30 O    -0.00033    0.00419   -1.94801
 31 Ti    0.00235    0.01215    2.38818
 32 Ti   -0.00417   -0.02427   -0.30273
 33 O    -0.71019    0.02643   -0.04764
 34 O     0.70673    0.02323   -0.05442
 35 O    -0.01125    0.03704   -1.23735
 36 O     0.00085   -0.01506    0.10370
 37 Ti   -0.00219   -0.00267   -0.19304
 38 Ti   -0.00005   -0.00046   -0.11992
 39 O     0.02726   -0.00413    0.01701
 40 O    -0.01512   -0.00054    0.01726
 41 O    -0.00514   -0.01597    0.28248
 42 O     0.00427   -0.02079    0.26389
 43 Ti    0.03940   -0.23251   -0.32457
 44 Ti   -0.00797    0.48247    0.42377
 45 O    -0.52660    0.70988    0.52541
 46 O     0.53092    0.67507    0.46451
 47 O    -0.01405   -0.04415    0.25095
 48 O     0.00006   -0.00068    1.97535
 49 Ti   -0.00015   -0.00038   -3.02040
 50 Ti    0.00010    0.00218    3.26294
 51 O    -2.34643   -0.00041   -1.02245
 52 O     2.34616   -0.00036   -1.02238
 53 O    -0.00132    0.01560    0.71020
 54 O    -0.00040   -0.00075   -1.94893
 55 Ti    0.00565   -0.00864    2.38776
 56 Ti   -0.00521   -0.05196   -0.33697
 57 O    -0.71836    0.02841   -0.03628
 58 O     0.71162    0.02564   -0.05084
 59 O    -0.00854    0.04664   -1.24696
 60 O     0.00555   -0.00376    0.06627
 61 Ti   -0.00191    0.01085   -0.18703
 62 Ti   -0.00678    0.01372   -0.11010
 63 O     0.01464   -0.01588    0.02277
 64 O    -0.01039    0.00173    0.00995
 65 O     0.00791   -0.02323    0.30584
 66 O     0.00951   -0.04898    0.22213
 67 Ti   -0.07508    0.32127   -0.25891
 68 Ti    0.09455    0.45142   -0.37232
 69 O    -0.43890   -0.67265    0.13225
 70 O     0.42658   -0.73506    0.20484
 71 O     0.01633   -0.15964   -0.01559
 72 N    -0.16048    0.46699    0.46680
 73 N     0.46991   -1.63585    0.54672
 74 O    -0.24945    0.71792   -2.43003

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.311018    3.718651   26.351493    ( 0.0000,  0.0000,  0.0000)
  73 N      3.350419    3.800866   25.219670    ( 0.0000,  0.0000,  0.0000)
  74 O      3.217404    4.872762   23.782537    ( 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  02:22:38  -1.52   +inf  -616.485466    35     1      
iter:   2  02:25:45  -1.87  -2.37  -615.617487    35     1      
iter:   3  02:28:52  -2.30  -2.68  -615.450060    5      1      
iter:   4  02:31:56  -2.38  -3.00  -615.509090    4      1      
iter:   5  02:35:00  -2.61  -2.83  -615.470148    4      1      
iter:   6  02:38:04  -2.74  -2.78  -615.436771    5      1      
iter:   7  02:41:08  -2.64  -2.84  -615.395232    5      1      
iter:   8  02:44:13  -3.17  -2.96  -615.409622    3      1      
iter:   9  02:47:18  -3.47  -3.39  -615.408641    3      1      
iter:  10  02:50:22  -3.65  -3.42  -615.408420    3      1      
iter:  11  02:53:26  -3.78  -3.46  -615.411890    3      1      
iter:  12  02:56:31  -3.46  -3.50  -615.408795    3      1      
iter:  13  02:59:35  -4.01  -3.54  -615.404776    3      1      
iter:  14  03:02:39  -3.70  -3.70  -615.401646    4      1      
iter:  15  03:05:43  -4.34  -4.01  -615.401054    3      1      
iter:  16  03:08:48  -4.50  -4.15  -615.403975    3      1      
iter:  17  03:11:52  -4.30  -4.13  -615.403683    3      1      
iter:  18  03:14:55  -4.49  -4.29  -615.402100    3      1      
iter:  19  03:17:57  -4.91  -4.40  -615.402364    3      1      
iter:  20  03:21:01  -5.04  -4.57  -615.402738    3      1      
iter:  21  03:24:04  -5.16  -4.59  -615.402594    2      1      
iter:  22  03:27:08  -5.33  -4.65  -615.402735    2      1      
iter:  23  03:30:11  -5.59  -4.69  -615.402857    3      1      
iter:  24  03:33:15  -5.89  -4.70  -615.402790    2      1      
iter:  25  03:36:19  -5.97  -4.77  -615.402620    2      1      
iter:  26  03:39:23  -6.15  -4.90  -615.402529    2      1      
iter:  27  03:42:26  -6.33  -5.00  -615.403009    2      1      
iter:  28  03:45:29  -6.39  -4.93  -615.402818    2      1      
iter:  29  03:48:33  -6.44  -5.10  -615.402623    3      1      
iter:  30  03:51:36  -6.63  -5.28  -615.402657    2      1      
iter:  31  03:54:39  -6.94  -5.38  -615.402700    2      1      
iter:  32  03:57:42  -7.04  -5.45  -615.402727    2      1      
iter:  33  04:00:43  -7.29  -5.49  -615.402603    2      1      
iter:  34  04:03:39  -7.46  -5.51  -615.402673    2      1      

Converged after 34 iterations.

Dipole moment: (-48.249690, -51.181754, -0.081154) |e|*Ang

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

Kinetic:       +654.913470
Potential:     -815.389897
External:        +0.000000
XC:            -486.353099
Entropy (-ST):   -0.450413
Local:          +31.652060
--------------------------
Free energy:   -615.627879
Extrapolated:  -615.402673

Fermi level: -6.82293

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.00142    0.19029
  0   295     -6.83985    0.12049
  0   296     -6.77585    0.08543
  0   297     -5.68213    0.00000

  1   294     -7.04646    0.40150
  1   295     -6.85311    0.25551
  1   296     -6.83205    0.23235
  1   297     -5.45429    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00085    1.97458
  1 Ti   -0.00010    0.00496   -3.02734
  2 Ti    0.00007   -0.00127    3.26296
  3 O    -2.34755   -0.00033   -1.02301
  4 O     2.34730   -0.00033   -1.02299
  5 O    -0.00014   -0.00455    0.68790
  6 O    -0.00034    0.00412   -1.94896
  7 Ti    0.00353    0.00267    2.36691
  8 Ti   -0.00211    0.08236   -0.31199
  9 O    -0.66883    0.00342   -0.07769
 10 O     0.66291    0.01023   -0.08900
 11 O    -0.01030    0.02333   -1.24268
 12 O    -0.00010   -0.00395    0.08268
 13 Ti   -0.00168   -0.01382   -0.16465
 14 Ti   -0.00029   -0.03042   -0.10788
 15 O     0.00567   -0.02377    0.01930
 16 O    -0.00044   -0.01252    0.00882
 17 O     0.01196    0.03653    0.37555
 18 O     0.01108    0.04134    0.25681
 19 Ti    0.00161   -0.05814   -0.21175
 20 Ti   -0.02905   -0.66803   -0.78732
 21 O    -0.20005    0.06558    0.07969
 22 O     0.19837    0.07487    0.06138
 23 O    -0.01556    0.18160    0.05962
 24 O     0.00001    0.00202    1.97377
 25 Ti   -0.00001   -0.00679   -3.01514
 26 Ti    0.00009   -0.00024    3.26106
 27 O    -2.34694    0.00088   -1.02244
 28 O     2.34669    0.00092   -1.02248
 29 O    -0.00077    0.00846    0.70174
 30 O    -0.00033    0.00420   -1.94744
 31 Ti    0.00236    0.01200    2.38852
 32 Ti   -0.00417   -0.02435   -0.30834
 33 O    -0.71131    0.02653   -0.04709
 34 O     0.70786    0.02333   -0.05388
 35 O    -0.01127    0.03708   -1.23655
 36 O     0.00077   -0.01512    0.11373
 37 Ti   -0.00165   -0.00128   -0.21060
 38 Ti    0.00005    0.00005   -0.13642
 39 O     0.02842   -0.00400    0.01933
 40 O    -0.01631   -0.00068    0.01943
 41 O    -0.00461   -0.01662    0.30471
 42 O     0.00282   -0.02128    0.28895
 43 Ti    0.03049   -0.24616   -0.33970
 44 Ti   -0.01632    0.50385    0.48128
 45 O    -0.56266    0.76263    0.53918
 46 O     0.56664    0.73808    0.49213
 47 O    -0.01170   -0.04343    0.25754
 48 O     0.00006   -0.00070    1.97601
 49 Ti   -0.00015   -0.00038   -3.02142
 50 Ti    0.00011    0.00220    3.26245
 51 O    -2.34650   -0.00041   -1.02222
 52 O     2.34623   -0.00037   -1.02215
 53 O    -0.00132    0.01556    0.71199
 54 O    -0.00040   -0.00079   -1.94838
 55 Ti    0.00564   -0.00860    2.38806
 56 Ti   -0.00518   -0.05177   -0.34179
 57 O    -0.71945    0.02834   -0.03572
 58 O     0.71268    0.02559   -0.05029
 59 O    -0.00855    0.04666   -1.24635
 60 O     0.00556   -0.00314    0.07430
 61 Ti   -0.00302    0.00968   -0.20519
 62 Ti   -0.00651    0.01449   -0.12315
 63 O     0.01592   -0.01640    0.02480
 64 O    -0.01150    0.00129    0.01238
 65 O     0.00900   -0.02530    0.33696
 66 O     0.00745   -0.05418    0.24352
 67 Ti   -0.05406    0.33661   -0.27349
 68 Ti    0.07443    0.50485   -0.40581
 69 O    -0.47798   -0.73949    0.17071
 70 O     0.46947   -0.78947    0.22577
 71 O     0.01234   -0.17326   -0.02001
 72 N    -0.03088    0.70620   -2.55444
 73 N     0.16543   -1.83280    3.34285
 74 O    -0.15238    0.59330   -2.28785

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.338607    3.733954   26.347638    ( 0.0000,  0.0000,  0.0000)
  73 N      3.321592    3.777633   25.204530    ( 0.0000,  0.0000,  0.0000)
  74 O      3.232952    4.877574   23.791313    ( 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  04:11:18  -1.77   +inf  -615.601033    5      1      
iter:   2  04:14:22  -2.06  -2.52  -615.864154    3      1      
iter:   3  04:17:26  -2.57  -2.56  -615.465580    4      1      
iter:   4  04:20:30  -2.78  -2.90  -615.443104    3      1      
iter:   5  04:23:34  -2.86  -2.98  -615.395246    4      1      
iter:   6  04:26:39  -3.00  -3.32  -615.368325    3      1      
iter:   7  04:29:44  -3.30  -3.06  -615.379419    3      1      
iter:   8  04:32:47  -3.26  -3.56  -615.428890    3      1      
iter:   9  04:35:51  -3.41  -3.10  -615.411242    4      1      
iter:  10  04:38:55  -3.70  -3.25  -615.398584    3      1      
iter:  11  04:41:59  -3.87  -3.43  -615.396256    3      1      
iter:  12  04:45:04  -3.99  -3.48  -615.386436    3      1      
iter:  13  04:48:10  -4.02  -3.76  -615.396472    2      1      
iter:  14  04:51:16  -4.17  -3.53  -615.386391    3      1      
iter:  15  04:54:22  -4.32  -3.84  -615.383697    2      1      
iter:  16  04:57:24  -4.55  -4.08  -615.383210    3      1      
iter:  17  05:00:28  -4.68  -4.13  -615.384417    3      1      
iter:  18  05:03:30  -4.79  -4.22  -615.384518    3      1      
iter:  19  05:06:33  -4.85  -4.27  -615.384917    3      1      
iter:  20  05:09:36  -5.08  -4.38  -615.383693    2      1      
iter:  21  05:12:40  -5.22  -4.41  -615.384369    2      1      
iter:  22  05:15:43  -5.56  -4.55  -615.384530    2      1      
iter:  23  05:18:46  -5.57  -4.64  -615.384506    2      1      
iter:  24  05:21:49  -5.70  -4.77  -615.384142    2      1      
iter:  25  05:24:52  -5.96  -4.83  -615.384750    2      1      
iter:  26  05:27:52  -6.06  -5.00  -615.384513    2      1      
iter:  27  05:30:49  -6.10  -5.17  -615.384531    2      1      
iter:  28  05:33:46  -6.32  -5.19  -615.384505    2      1      
iter:  29  05:36:44  -6.54  -5.21  -615.384513    2      1      
iter:  30  05:39:41  -6.72  -5.29  -615.384508    2      1      
iter:  31  05:42:39  -6.90  -5.34  -615.384517    2      1      
iter:  32  05:45:36  -7.08  -5.46  -615.384495    2      1      
iter:  33  05:48:33  -7.04  -5.48  -615.384516    2      1      
iter:  34  05:51:30  -7.28  -5.57  -615.384503    2      1      
iter:  35  05:54:27  -7.54  -5.67  -615.384512    2      1      

Converged after 35 iterations.

Dipole moment: (-48.255311, -51.179671, -0.103943) |e|*Ang

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

Kinetic:       +653.211323
Potential:     -813.995659
External:        +0.000000
XC:            -486.027113
Entropy (-ST):   -0.449611
Local:          +31.651743
--------------------------
Free energy:   -615.609318
Extrapolated:  -615.384512

Fermi level: -6.84408

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.02248    0.19026
  0   295     -6.85945    0.11964
  0   296     -6.79885    0.08640
  0   297     -5.70314    0.00000

  1   294     -7.06829    0.40176
  1   295     -6.87273    0.25384
  1   296     -6.85508    0.23443
  1   297     -5.47530    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00086    1.97539
  1 Ti   -0.00010    0.00499   -3.02763
  2 Ti    0.00008   -0.00126    3.26243
  3 O    -2.34761   -0.00033   -1.02270
  4 O     2.34736   -0.00033   -1.02267
  5 O    -0.00014   -0.00455    0.68873
  6 O    -0.00034    0.00413   -1.94854
  7 Ti    0.00351    0.00271    2.36688
  8 Ti   -0.00211    0.08231   -0.31349
  9 O    -0.66916    0.00339   -0.07737
 10 O     0.66324    0.01022   -0.08868
 11 O    -0.01027    0.02337   -1.24241
 12 O    -0.00014   -0.00432    0.08494
 13 Ti   -0.00127   -0.01356   -0.16935
 14 Ti   -0.00076   -0.03068   -0.11112
 15 O     0.00611   -0.02399    0.02007
 16 O    -0.00084   -0.01233    0.00927
 17 O     0.01135    0.03717    0.38368
 18 O     0.01170    0.04268    0.26124
 19 Ti    0.00178   -0.05689   -0.21154
 20 Ti   -0.01900   -0.68473   -0.79345
 21 O    -0.20391    0.06574    0.07819
 22 O     0.20280    0.07345    0.05940
 23 O    -0.01336    0.18550    0.05443
 24 O     0.00001    0.00202    1.97458
 25 Ti   -0.00000   -0.00681   -3.01543
 26 Ti    0.00009   -0.00024    3.26053
 27 O    -2.34701    0.00088   -1.02212
 28 O     2.34675    0.00093   -1.02216
 29 O    -0.00078    0.00848    0.70269
 30 O    -0.00033    0.00420   -1.94702
 31 Ti    0.00237    0.01197    2.38849
 32 Ti   -0.00418   -0.02438   -0.31012
 33 O    -0.71166    0.02657   -0.04675
 34 O     0.70821    0.02336   -0.05355
 35 O    -0.01130    0.03710   -1.23615
 36 O     0.00071   -0.01514    0.11667
 37 Ti   -0.00093   -0.00106   -0.21559
 38 Ti    0.00012    0.00006   -0.14083
 39 O     0.02891   -0.00374    0.02006
 40 O    -0.01688   -0.00075    0.01996
 41 O    -0.00396   -0.01684    0.31133
 42 O     0.00105   -0.02100    0.29487
 43 Ti    0.02042   -0.25038   -0.33889
 44 Ti   -0.01436    0.52697    0.53755
 45 O    -0.57683    0.77770    0.53660
 46 O     0.58068    0.76457    0.50809
 47 O    -0.00701   -0.04269    0.25565
 48 O     0.00006   -0.00070    1.97683
 49 Ti   -0.00015   -0.00039   -3.02173
 50 Ti    0.00011    0.00220    3.26192
 51 O    -2.34655   -0.00041   -1.02191
 52 O     2.34628   -0.00037   -1.02184
 53 O    -0.00132    0.01555    0.71285
 54 O    -0.00039   -0.00080   -1.94795
 55 Ti    0.00564   -0.00860    2.38800
 56 Ti   -0.00517   -0.05173   -0.34336
 57 O    -0.71979    0.02832   -0.03537
 58 O     0.71300    0.02558   -0.04996
 59 O    -0.00856    0.04666   -1.24599
 60 O     0.00559   -0.00303    0.07667
 61 Ti   -0.00424    0.00930   -0.21075
 62 Ti   -0.00620    0.01481   -0.12680
 63 O     0.01652   -0.01660    0.02526
 64 O    -0.01196    0.00121    0.01323
 65 O     0.01032   -0.02609    0.34622
 66 O     0.00498   -0.05601    0.24836
 67 Ti   -0.03073    0.33982   -0.27208
 68 Ti    0.05126    0.52355   -0.41404
 69 O    -0.49018   -0.76721    0.18747
 70 O     0.48734   -0.80422    0.22514
 71 O     0.00805   -0.17823   -0.02461
 72 N    -0.12334    0.62473   -3.36766
 73 N     0.10583   -1.62275    4.12511
 74 O    -0.06657    0.53128   -2.27231

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.364846    3.749687   26.341611    ( 0.0000,  0.0000,  0.0000)
  73 N      3.292844    3.754792   25.188662    ( 0.0000,  0.0000,  0.0000)
  74 O      3.248378    4.882723   23.800307    ( 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  06:02:10  -1.79   +inf  -615.690515    5      1      
iter:   2  06:05:17  -2.06  -2.48  -615.801033    2      1      
iter:   3  06:08:24  -2.57  -2.57  -615.424122    5      1      
iter:   4  06:11:31  -2.80  -2.92  -615.414224    3      1      
iter:   5  06:14:37  -2.91  -2.96  -615.375396    4      1      
iter:   6  06:17:44  -2.97  -3.22  -615.341036    4      1      
iter:   7  06:20:50  -3.12  -2.92  -615.373579    4      1      
iter:   8  06:23:57  -3.20  -2.68  -615.371292    4      1      
iter:   9  06:27:04  -3.66  -3.33  -615.364070    3      1      
iter:  10  06:30:09  -3.86  -3.46  -615.356392    3      1      
iter:  11  06:33:12  -3.85  -3.63  -615.349900    3      1      
iter:  12  06:36:16  -3.91  -3.66  -615.359453    3      1      
iter:  13  06:39:19  -4.11  -3.68  -615.353832    3      1      
iter:  14  06:42:24  -4.30  -4.02  -615.353912    2      1      
iter:  15  06:45:28  -4.37  -4.09  -615.353623    3      1      
iter:  16  06:48:30  -4.50  -4.44  -615.353209    2      1      
iter:  17  06:51:34  -4.81  -4.43  -615.353430    2      1      
iter:  18  06:54:37  -5.02  -4.46  -615.353620    2      1      
iter:  19  06:57:40  -5.12  -4.41  -615.354302    3      1      
iter:  20  07:00:44  -5.11  -4.40  -615.353998    2      1      
iter:  21  07:03:47  -5.29  -4.32  -615.353830    2      1      
iter:  22  07:06:49  -5.56  -4.29  -615.353902    2      1      
iter:  23  07:09:53  -5.55  -4.38  -615.353037    2      1      
iter:  24  07:12:56  -5.75  -4.32  -615.353088    2      1      
iter:  25  07:16:00  -5.50  -4.32  -615.352406    2      1      
iter:  26  07:19:00  -5.53  -4.16  -615.352229    2      1      
iter:  27  07:21:58  -5.42  -4.15  -615.352359    2      1      
iter:  28  07:24:55  -5.93  -4.11  -615.352483    2      1      
iter:  29  07:27:53  -5.06  -4.14  -615.352589    3      1      
iter:  30  07:30:51  -5.34  -4.21  -615.353130    3      1      
iter:  31  07:33:49  -5.42  -4.27  -615.353451    3      1      
iter:  32  07:36:47  -5.54  -4.57  -615.353662    3      1      
iter:  33  07:39:44  -6.14  -4.63  -615.353503    2      1      
iter:  34  07:42:41  -6.19  -4.79  -615.353481    2      1      
iter:  35  07:45:39  -6.35  -4.93  -615.353601    2      1      
iter:  36  07:48:36  -6.82  -5.01  -615.353505    2      1      
iter:  37  07:51:33  -7.08  -5.06  -615.353537    2      1      
iter:  38  07:54:31  -7.40  -5.09  -615.353562    2      1      
iter:  39  07:57:28  -7.03  -5.25  -615.353544    2      1      
iter:  40  08:00:25  -7.71  -5.40  -615.353559    2      1      

Converged after 40 iterations.

Dipole moment: (-48.260717, -51.176678, -0.135372) |e|*Ang

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

Kinetic:       +651.214365
Potential:     -812.361091
External:        +0.000000
XC:            -485.632158
Entropy (-ST):   -0.449283
Local:          +31.649967
--------------------------
Free energy:   -615.578200
Extrapolated:  -615.353559

Fermi level: -6.87331

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.05153    0.19022
  0   295     -6.88779    0.11914
  0   296     -6.82914    0.08696
  0   297     -5.73224    0.00000

  1   294     -7.09788    0.40190
  1   295     -6.90146    0.25330
  1   296     -6.88504    0.23524
  1   297     -5.50439    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00086    1.97539
  1 Ti   -0.00010    0.00503   -3.02913
  2 Ti    0.00008   -0.00127    3.26089
  3 O    -2.34712   -0.00033   -1.02277
  4 O     2.34687   -0.00034   -1.02274
  5 O    -0.00015   -0.00455    0.68883
  6 O    -0.00034    0.00412   -1.94850
  7 Ti    0.00350    0.00274    2.36707
  8 Ti   -0.00211    0.08226   -0.31401
  9 O    -0.66933    0.00336   -0.07733
 10 O     0.66342    0.01020   -0.08863
 11 O    -0.01024    0.02339   -1.24258
 12 O    -0.00018   -0.00460    0.08620
 13 Ti   -0.00086   -0.01315   -0.17271
 14 Ti   -0.00120   -0.03081   -0.11290
 15 O     0.00659   -0.02420    0.02057
 16 O    -0.00127   -0.01216    0.00948
 17 O     0.01083    0.03764    0.38880
 18 O     0.01223    0.04370    0.26316
 19 Ti    0.00194   -0.05514   -0.20656
 20 Ti   -0.00992   -0.69921   -0.79554
 21 O    -0.20727    0.06587    0.07617
 22 O     0.20670    0.07199    0.05689
 23 O    -0.01152    0.18860    0.04845
 24 O     0.00001    0.00202    1.97462
 25 Ti    0.00001   -0.00685   -3.01694
 26 Ti    0.00010   -0.00024    3.25898
 27 O    -2.34652    0.00089   -1.02220
 28 O     2.34626    0.00093   -1.02223
 29 O    -0.00078    0.00850    0.70288
 30 O    -0.00033    0.00422   -1.94696
 31 Ti    0.00238    0.01189    2.38869
 32 Ti   -0.00418   -0.02442   -0.31086
 33 O    -0.71185    0.02661   -0.04668
 34 O     0.70840    0.02339   -0.05349
 35 O    -0.01133    0.03712   -1.23623
 36 O     0.00066   -0.01517    0.11842
 37 Ti   -0.00029   -0.00121   -0.21928
 38 Ti    0.00021   -0.00008   -0.14376
 39 O     0.02931   -0.00353    0.02050
 40 O    -0.01737   -0.00085    0.02020
 41 O    -0.00333   -0.01700    0.31622
 42 O    -0.00065   -0.02067    0.29801
 43 Ti    0.01125   -0.25409   -0.33298
 44 Ti   -0.01018    0.55418    0.60608
 45 O    -0.58976    0.79050    0.53306
 46 O     0.59405    0.78852    0.52201
 47 O    -0.00232   -0.04183    0.25196
 48 O     0.00006   -0.00070    1.97686
 49 Ti   -0.00015   -0.00040   -3.02327
 50 Ti    0.00011    0.00220    3.26037
 51 O    -2.34605   -0.00041   -1.02198
 52 O     2.34578   -0.00037   -1.02191
 53 O    -0.00132    0.01554    0.71298
 54 O    -0.00039   -0.00080   -1.94792
 55 Ti    0.00564   -0.00857    2.38816
 56 Ti   -0.00515   -0.05167   -0.34403
 57 O    -0.71997    0.02832   -0.03531
 58 O     0.71316    0.02558   -0.04991
 59 O    -0.00858    0.04666   -1.24611
 60 O     0.00562   -0.00298    0.07810
 61 Ti   -0.00539    0.00912   -0.21506
 62 Ti   -0.00590    0.01508   -0.12934
 63 O     0.01707   -0.01672    0.02549
 64 O    -0.01237    0.00121    0.01379
 65 O     0.01155   -0.02691    0.35260
 66 O     0.00260   -0.05753    0.25089
 67 Ti   -0.00873    0.34205   -0.26578
 68 Ti    0.02953    0.54044   -0.41813
 69 O    -0.50213   -0.79248    0.20230
 70 O     0.50417   -0.81722    0.22363
 71 O     0.00414   -0.18246   -0.02954
 72 N    -0.26228    0.43322   -4.40703
 73 N     0.25528   -1.47816    4.91568
 74 O    -0.01869    0.34694   -2.22688

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.390893    3.768660   26.333356    ( 0.0000,  0.0000,  0.0000)
  73 N      3.265583    3.731547   25.170870    ( 0.0000,  0.0000,  0.0000)
  74 O      3.262042    4.884992   23.809862    ( 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  08:08:08  -1.78   +inf  -615.767226    5      1      
iter:   2  08:11:13  -2.06  -2.46  -615.679308    3      1      
iter:   3  08:14:17  -2.56  -2.60  -615.350118    5      1      
iter:   4  08:17:21  -2.79  -2.91  -615.353982    2      1      
iter:   5  08:20:24  -2.95  -2.91  -615.349523    3      1      
iter:   6  08:23:28  -2.87  -2.92  -615.299301    5      1      
iter:   7  08:26:32  -3.23  -3.09  -615.284790    3      1      
iter:   8  08:29:37  -3.27  -3.36  -615.328623    3      1      
iter:   9  08:32:41  -3.57  -3.13  -615.309989    3      1      
iter:  10  08:35:45  -3.54  -3.30  -615.286553    4      1      
iter:  11  08:38:48  -3.62  -3.46  -615.301642    3      1      
iter:  12  08:41:52  -4.06  -3.48  -615.292138    3      1      
iter:  13  08:44:56  -4.24  -3.85  -615.292794    3      1      
iter:  14  08:48:00  -4.46  -3.94  -615.291450    3      1      
iter:  15  08:51:05  -4.79  -4.06  -615.292158    2      1      
iter:  16  08:54:10  -4.74  -4.11  -615.290751    3      1      
iter:  17  08:57:13  -5.07  -4.41  -615.291134    2      1      
iter:  18  09:00:15  -5.22  -4.44  -615.290845    2      1      
iter:  19  09:03:18  -5.32  -4.58  -615.290916    2      1      
iter:  20  09:06:21  -5.32  -4.63  -615.291004    2      1      
iter:  21  09:09:23  -5.44  -4.78  -615.290864    2      1      
iter:  22  09:12:26  -5.64  -4.76  -615.291059    2      1      
iter:  23  09:15:28  -5.87  -4.86  -615.290973    2      1      
