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

User:   hao@node050.cluster
Date:   Sat May 15 11:27:52 2021
Arch:   x86_64
Pid:    76134
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: 86.66 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

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.331359    1.144848   24.307778    ( 0.0000,  0.0000,  0.0000)
  73 N      3.169821    2.085840   24.927773    ( 0.0000,  0.0000,  0.0000)
  74 O      3.028204    3.019398   25.663326    ( 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  11:30:42  +0.73   +inf  -735.072321    2      1      
iter:   2  11:32:48  -0.13  -0.89  -694.629071    2      1      
iter:   3  11:35:15  +0.88  -0.93  -645.764916    37     1      
iter:   4  11:37:47  +0.30  -1.17  -619.243119    31     1      
iter:   5  11:40:19  -0.19  -1.29  -615.480582    5      1      
iter:   6  11:42:51  -0.02  -1.34  -646.345013    2      1      
iter:   7  11:45:22  -0.16  -1.16  -792.605437    4      1      
iter:   8  11:47:53  -0.34  -0.81  -619.585689    7      1      
iter:   9  11:50:24  -0.15  -1.32  -616.921766    34     1      
iter:  10  11:52:56  -0.88  -1.45  -620.329134    7      1      
iter:  11  11:55:26  -0.71  -1.45  -626.342947    31     1      
iter:  12  11:57:57  -0.79  -1.52  -623.886673    34     1      
iter:  13  12:00:27  -1.10  -1.64  -620.673360    4      1      
iter:  14  12:02:59  -0.87  -1.64  -618.840330    5      1      
iter:  15  12:05:30  -0.63  -1.75  -627.041123    36     1      
iter:  16  12:08:01  -1.13  -1.52  -619.307486    3      1      
iter:  17  12:10:32  -0.90  -1.80  -616.786276    7      1      
iter:  18  12:13:03  -1.06  -1.95  -615.904775    29     1      
iter:  19  12:15:34  -0.84  -1.99  -615.727005    32     1      
iter:  20  12:18:06  -1.23  -1.94  -615.430076    4      1      
iter:  21  12:20:39  -1.80  -2.08  -615.222178    3      1      
iter:  22  12:23:05  -1.27  -2.16  -615.383410    33     1      
iter:  23  12:25:32  -1.66  -2.12  -615.349759    4      1      
iter:  24  12:28:03  -2.35  -2.32  -615.173340    4      1      
iter:  25  12:30:35  -2.07  -2.37  -615.179855    4      1      
iter:  26  12:33:07  -1.93  -2.33  -615.514943    5      1      
iter:  27  12:35:39  -2.61  -2.48  -615.122736    4      1      
iter:  28  12:38:10  -2.59  -2.74  -615.295040    3      1      
iter:  29  12:40:42  -2.97  -2.74  -615.158494    4      1      
iter:  30  12:43:14  -2.91  -2.98  -615.219621    3      1      
iter:  31  12:45:45  -3.10  -2.94  -615.176356    3      1      
iter:  32  12:48:16  -3.08  -3.10  -615.199408    2      1      
iter:  33  12:50:47  -3.26  -3.13  -615.175897    3      1      
iter:  34  12:53:19  -3.26  -3.29  -615.163015    3      1      
iter:  35  12:55:50  -3.42  -3.48  -615.160696    2      1      
iter:  36  12:58:22  -3.55  -3.54  -615.165762    3      1      
iter:  37  13:00:53  -3.64  -3.63  -615.162655    2      1      
iter:  38  13:03:25  -3.79  -3.67  -615.165017    2      1      
iter:  39  13:05:48  -3.94  -3.69  -615.167416    3      1      
iter:  40  13:08:21  -4.06  -3.87  -615.164373    2      1      
iter:  41  13:10:52  -4.16  -4.09  -615.165359    2      1      
iter:  42  13:13:24  -4.29  -4.26  -615.165096    2      1      
iter:  43  13:15:58  -4.33  -4.31  -615.166607    3      1      
iter:  44  13:18:31  -4.50  -4.37  -615.164772    2      1      
iter:  45  13:21:04  -4.62  -4.62  -615.164885    2      1      
iter:  46  13:23:38  -4.74  -4.62  -615.165346    2      1      
iter:  47  13:26:11  -4.90  -4.77  -615.165163    2      1      
iter:  48  13:28:44  -4.96  -4.85  -615.165312    2      1      
iter:  49  13:31:17  -5.06  -4.85  -615.165288    2      1      
iter:  50  13:33:51  -5.25  -4.90  -615.165465    2      1      
iter:  51  13:36:24  -5.32  -5.06  -615.165330    2      1      
iter:  52  13:38:56  -5.44  -5.20  -615.165301    2      1      
iter:  53  13:41:29  -5.59  -5.25  -615.165339    2      1      
iter:  54  13:44:00  -5.69  -5.47  -615.165278    2      1      
iter:  55  13:46:33  -5.77  -5.59  -615.165267    2      1      
iter:  56  13:48:56  -5.92  -5.73  -615.165290    2      1      
iter:  57  13:51:28  -5.99  -5.78  -615.165328    2      1      
iter:  58  13:54:00  -6.19  -5.79  -615.165319    2      1      
iter:  59  13:56:33  -6.28  -5.84  -615.165305    2      1      
iter:  60  13:59:05  -6.32  -5.83  -615.165277    2      1      
iter:  61  14:01:38  -6.46  -5.78  -615.165303    2      1      
iter:  62  14:04:10  -6.56  -5.86  -615.165303    1      1      
iter:  63  14:06:44  -6.71  -5.92  -615.165302    2      1      
iter:  64  14:09:17  -6.76  -6.17  -615.165309    2      1      
iter:  65  14:11:51  -6.87  -6.20  -615.165308    1      1      
iter:  66  14:14:24  -6.98  -6.20  -615.165308    1      1      
iter:  67  14:16:57  -7.12  -6.22  -615.165303    1      1      
iter:  68  14:19:30  -7.24  -6.26  -615.165311    2      1      
iter:  69  14:22:03  -7.40  -6.40  -615.165309    1      1      
iter:  70  14:24:36  -7.46  -6.57  -615.165308    1      1      

Converged after 70 iterations.

Dipole moment: (-48.280663, -51.521686, 0.952004) |e|*Ang

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

Kinetic:       +654.178544
Potential:     -810.997795
External:        +0.000000
XC:            -489.855901
Entropy (-ST):   -0.289085
Local:          +31.654386
--------------------------
Free energy:   -615.309850
Extrapolated:  -615.165308

Fermi level: -5.84731

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.05560    0.19761
  0   295     -6.02225    0.18931
  0   296     -5.72503    0.05055
  0   297     -5.36616    0.00179

  1   294     -6.10770    0.41383
  1   295     -6.05504    0.39497
  1   296     -5.71360    0.09244
  1   297     -5.35320    0.00315



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00194
  1 Ti   -0.00011    0.00560   -3.10534
  2 Ti    0.00011   -0.00186    3.25782
  3 O    -2.37632   -0.00035   -1.02009
  4 O     2.37609   -0.00036   -1.02004
  5 O    -0.00011   -0.00233    0.79123
  6 O    -0.00037    0.00605   -1.88312
  7 Ti    0.00324    0.00350    2.32702
  8 Ti   -0.00194    0.07430   -0.72512
  9 O    -0.73978    0.00305   -0.02750
 10 O     0.73409    0.00982   -0.03870
 11 O    -0.01058    0.03000   -1.06961
 12 O    -0.00190   -0.05609    0.58369
 13 Ti   -0.00061    0.00774   -0.94506
 14 Ti   -0.00000   -0.06434   -1.03718
 15 O    -0.02913   -0.02669    0.20772
 16 O     0.03558   -0.01481    0.19539
 17 O     0.00891    0.06055    1.32592
 18 O     0.01257    0.14156    1.20436
 19 Ti   -0.01120   -0.05442   -1.03927
 20 Ti    0.01649   -1.60242   -1.65169
 21 O    -0.26283    0.00122    0.10661
 22 O     0.26164    0.01796    0.10695
 23 O     0.00421    0.46958    0.28905
 24 O     0.00001    0.00212    2.00363
 25 Ti   -0.00001   -0.01372   -3.09824
 26 Ti    0.00013   -0.00030    3.25452
 27 O    -2.37525    0.00149   -1.01919
 28 O     2.37502    0.00152   -1.01920
 29 O    -0.00068    0.00863    0.81619
 30 O    -0.00037    0.00448   -1.87988
 31 Ti    0.00206    0.00347    2.34219
 32 Ti   -0.00372   -0.02743   -0.76061
 33 O    -0.78276    0.03186    0.00440
 34 O     0.77938    0.02877   -0.00242
 35 O    -0.01169    0.04074   -1.04660
 36 O    -0.00063   -0.01175    0.68715
 37 Ti   -0.00245    0.06088   -0.96758
 38 Ti    0.00153    0.01470   -1.13981
 39 O     0.01212   -0.00357    0.19181
 40 O     0.00076   -0.00148    0.19041
 41 O    -0.00238   -0.01733    0.94638
 42 O    -0.00263   -0.03949    1.31633
 43 Ti   -0.00136   -0.62447   -1.30543
 44 Ti    0.00111    0.14122   -3.26539
 45 O    -0.88838    1.58316    1.05845
 46 O     0.88972    1.58787    1.07309
 47 O     0.01087   -0.01291    0.86999
 48 O     0.00006   -0.00191    2.00372
 49 Ti   -0.00016    0.00582   -3.10481
 50 Ti    0.00014    0.00284    3.25722
 51 O    -2.37476   -0.00097   -1.01897
 52 O     2.37451   -0.00093   -1.01887
 53 O    -0.00125    0.01268    0.81506
 54 O    -0.00042   -0.00277   -1.88249
 55 Ti    0.00544   -0.00095    2.34154
 56 Ti   -0.00427   -0.04599   -0.75450
 57 O    -0.79019    0.02355    0.01605
 58 O     0.78367    0.02073    0.00156
 59 O    -0.00866    0.04799   -1.07342
 60 O     0.00426    0.03003    0.57484
 61 Ti   -0.00966   -0.05669   -0.97706
 62 Ti   -0.00589    0.05985   -1.03918
 63 O    -0.00262   -0.02852    0.19745
 64 O     0.00889   -0.01147    0.18532
 65 O     0.01056   -0.04882    1.31935
 66 O     0.00160   -0.19469    1.19236
 67 Ti    0.00927    0.76421   -1.22701
 68 Ti    0.03217    1.49278   -1.47108
 69 O    -0.95473   -1.63334    1.05239
 70 O     0.94717   -1.66249    1.07199
 71 O     0.00601   -0.46753    0.20278
 72 N    -0.12507    0.05139   -0.25905
 73 N     0.05633   -0.31312    0.72411
 74 O    -0.09095    0.22884   -0.31314

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.329564    1.145665   24.304059    ( 0.0000,  0.0000,  0.0000)
  73 N      3.170644    2.081188   24.938148    ( 0.0000,  0.0000,  0.0000)
  74 O      3.026946    3.022566   25.658853    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:42:31  -2.85   +inf  -615.165811    3      1      
iter:   2  14:45:03  -3.40  -3.70  -615.190761    3      1      
iter:   3  14:47:33  -3.73  -3.64  -615.177763    3      1      
iter:   4  14:50:04  -3.68  -3.97  -615.180848    3      1      
iter:   5  14:52:36  -3.89  -3.79  -615.175907    3      1      
iter:   6  14:55:07  -4.10  -4.21  -615.177651    2      1      
iter:   7  14:57:39  -4.20  -4.15  -615.175332    2      1      
iter:   8  15:00:10  -4.95  -4.37  -615.176085    2      1      
iter:   9  15:02:43  -5.35  -4.34  -615.175405    3      1      
iter:  10  15:05:15  -4.49  -4.42  -615.175442    3      1      
iter:  11  15:07:47  -5.16  -4.60  -615.175283    2      1      
iter:  12  15:10:18  -4.71  -4.56  -615.175849    2      1      
iter:  13  15:12:51  -5.47  -4.64  -615.175392    2      1      
iter:  14  15:15:23  -5.59  -4.86  -615.175682    2      1      
iter:  15  15:17:56  -6.89  -4.94  -615.175369    2      1      
iter:  16  15:20:28  -6.10  -4.94  -615.175763    2      1      
iter:  17  15:22:49  -6.35  -4.88  -615.175690    2      1      
iter:  18  15:25:21  -5.67  -5.03  -615.175626    2      1      
iter:  19  15:27:47  -6.29  -5.22  -615.175518    2      1      
iter:  20  15:30:13  -7.29  -5.37  -615.175504    2      1      
iter:  21  15:32:39  -6.18  -5.37  -615.175522    2      1      
iter:  22  15:35:05  -7.04  -5.38  -615.175535    2      1      
iter:  23  15:37:31  -7.72  -5.85  -615.175518    2      1      

Converged after 23 iterations.

Dipole moment: (-48.281034, -51.520685, 0.959570) |e|*Ang

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

Kinetic:       +653.992606
Potential:     -810.851505
External:        +0.000000
XC:            -489.827499
Entropy (-ST):   -0.289031
Local:          +31.655395
--------------------------
Free energy:   -615.320033
Extrapolated:  -615.175518

Fermi level: -5.84029

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.04861    0.19761
  0   295     -6.01516    0.18929
  0   296     -5.71791    0.05051
  0   297     -5.35899    0.00179

  1   294     -6.10072    0.41384
  1   295     -6.04800    0.39496
  1   296     -5.70664    0.09248
  1   297     -5.34599    0.00315



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00186
  1 Ti   -0.00011    0.00560   -3.10523
  2 Ti    0.00011   -0.00186    3.25809
  3 O    -2.37638   -0.00035   -1.02017
  4 O     2.37615   -0.00036   -1.02012
  5 O    -0.00011   -0.00232    0.79111
  6 O    -0.00037    0.00605   -1.88323
  7 Ti    0.00324    0.00351    2.32721
  8 Ti   -0.00194    0.07428   -0.72485
  9 O    -0.73976    0.00305   -0.02754
 10 O     0.73407    0.00982   -0.03873
 11 O    -0.01058    0.02999   -1.06979
 12 O    -0.00190   -0.05609    0.58344
 13 Ti   -0.00062    0.00792   -0.94464
 14 Ti    0.00001   -0.06430   -1.03670
 15 O    -0.02919   -0.02673    0.20763
 16 O     0.03564   -0.01486    0.19531
 17 O     0.00893    0.06065    1.32485
 18 O     0.01255    0.14160    1.20397
 19 Ti   -0.01100   -0.05357   -1.03938
 20 Ti    0.01610   -1.60152   -1.64804
 21 O    -0.26275    0.00075    0.10626
 22 O     0.26154    0.01725    0.10612
 23 O     0.00408    0.46976    0.28761
 24 O     0.00001    0.00212    2.00355
 25 Ti   -0.00001   -0.01373   -3.09813
 26 Ti    0.00013   -0.00030    3.25479
 27 O    -2.37530    0.00149   -1.01927
 28 O     2.37508    0.00152   -1.01928
 29 O    -0.00068    0.00863    0.81607
 30 O    -0.00037    0.00448   -1.87998
 31 Ti    0.00206    0.00344    2.34237
 32 Ti   -0.00372   -0.02744   -0.76035
 33 O    -0.78274    0.03186    0.00436
 34 O     0.77936    0.02877   -0.00246
 35 O    -0.01169    0.04074   -1.04677
 36 O    -0.00063   -0.01170    0.68695
 37 Ti   -0.00245    0.06060   -0.96707
 38 Ti    0.00153    0.01465   -1.13942
 39 O     0.01206   -0.00352    0.19175
 40 O     0.00082   -0.00143    0.19035
 41 O    -0.00238   -0.01720    0.94631
 42 O    -0.00264   -0.03930    1.31610
 43 Ti   -0.00117   -0.62555   -1.30556
 44 Ti    0.00094    0.13884   -3.26542
 45 O    -0.88806    1.58395    1.05789
 46 O     0.88946    1.58872    1.07238
 47 O     0.01089   -0.01238    0.87082
 48 O     0.00006   -0.00192    2.00364
 49 Ti   -0.00016    0.00582   -3.10471
 50 Ti    0.00014    0.00285    3.25749
 51 O    -2.37481   -0.00096   -1.01905
 52 O     2.37457   -0.00093   -1.01895
 53 O    -0.00125    0.01268    0.81495
 54 O    -0.00042   -0.00276   -1.88259
 55 Ti    0.00544   -0.00094    2.34170
 56 Ti   -0.00427   -0.04597   -0.75425
 57 O    -0.79016    0.02355    0.01601
 58 O     0.78364    0.02073    0.00152
 59 O    -0.00866    0.04798   -1.07359
 60 O     0.00426    0.02999    0.57466
 61 Ti   -0.00967   -0.05669   -0.97671
 62 Ti   -0.00588    0.05986   -1.03881
 63 O    -0.00264   -0.02852    0.19743
 64 O     0.00891   -0.01148    0.18529
 65 O     0.01057   -0.04896    1.31899
 66 O     0.00159   -0.19493    1.19212
 67 Ti    0.00929    0.76441   -1.22770
 68 Ti    0.03202    1.49331   -1.47102
 69 O    -0.95467   -1.63362    1.05258
 70 O     0.94714   -1.66278    1.07218
 71 O     0.00600   -0.46824    0.20268
 72 N    -0.14412    0.26454    0.00670
 73 N     0.12106   -0.60653    0.27569
 74 O    -0.08528    0.30529   -0.15344

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.322029    1.151653   24.294172    ( 0.0000,  0.0000,  0.0000)
  73 N      3.174923    2.059559   24.971522    ( 0.0000,  0.0000,  0.0000)
  74 O      3.021276    3.038526   25.643619    ( 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  15:44:37  -1.78   +inf  -615.143065    4      1      
iter:   2  15:47:09  -2.31  -3.12  -615.260762    3      1      
iter:   3  15:49:42  -2.66  -3.09  -615.202306    3      1      
iter:   4  15:52:14  -2.94  -3.42  -615.213825    3      1      
iter:   5  15:54:47  -3.11  -3.33  -615.190308    3      1      
iter:   6  15:57:21  -3.29  -3.70  -615.242647    3      1      
iter:   7  15:59:53  -3.42  -3.23  -615.185518    3      1      
iter:   8  16:02:25  -3.90  -3.73  -615.189302    3      1      
iter:   9  16:04:58  -3.79  -3.81  -615.191681    3      1      
iter:  10  16:07:31  -4.36  -3.68  -615.192982    2      1      
iter:  11  16:10:04  -4.65  -3.85  -615.190309    3      1      
iter:  12  16:12:26  -4.43  -3.92  -615.190342    3      1      
iter:  13  16:14:59  -4.07  -3.94  -615.184975    3      1      
iter:  14  16:17:32  -4.91  -3.89  -615.187558    2      1      
iter:  15  16:20:05  -5.40  -4.05  -615.188182    2      1      
iter:  16  16:22:37  -4.20  -4.11  -615.189493    3      1      
iter:  17  16:25:10  -4.19  -4.06  -615.188422    3      1      
iter:  18  16:27:42  -5.11  -4.27  -615.188216    3      1      
iter:  19  16:30:14  -5.47  -4.34  -615.187670    2      1      
iter:  20  16:32:47  -5.94  -4.39  -615.189472    2      1      
iter:  21  16:35:18  -5.65  -4.43  -615.187986    3      1      
iter:  22  16:37:45  -5.89  -4.66  -615.188068    2      1      
iter:  23  16:40:11  -6.47  -4.74  -615.188068    2      1      
iter:  24  16:42:38  -6.80  -4.84  -615.188122    2      1      
iter:  25  22:11:29  -6.88  -4.91  -615.188001    2      1      
iter:  26  22:13:55  -7.06  -5.04  -615.188268    2      1      
iter:  27  22:16:21  -7.41  -5.15  -615.188106    2      1      

Converged after 27 iterations.

Dipole moment: (-48.279740, -51.523372, 0.967144) |e|*Ang

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

Kinetic:       +653.446385
Potential:     -810.425296
External:        +0.000000
XC:            -489.720601
Entropy (-ST):   -0.288902
Local:          +31.655857
--------------------------
Free energy:   -615.332557
Extrapolated:  -615.188106

Fermi level: -5.83322

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.04162    0.19763
  0   295     -6.00841    0.18938
  0   296     -5.71026    0.05028
  0   297     -5.35322    0.00181

  1   294     -6.09368    0.41385
  1   295     -6.04114    0.39505
  1   296     -5.69950    0.09243
  1   297     -5.34018    0.00319



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00149
  1 Ti   -0.00011    0.00559   -3.10619
  2 Ti    0.00011   -0.00186    3.25801
  3 O    -2.37648   -0.00035   -1.02031
  4 O     2.37624   -0.00036   -1.02026
  5 O    -0.00011   -0.00232    0.79099
  6 O    -0.00037    0.00605   -1.88306
  7 Ti    0.00324    0.00351    2.32730
  8 Ti   -0.00194    0.07432   -0.72573
  9 O    -0.73991    0.00305   -0.02732
 10 O     0.73423    0.00982   -0.03851
 11 O    -0.01058    0.03000   -1.06938
 12 O    -0.00190   -0.05611    0.58410
 13 Ti   -0.00063    0.00802   -0.94625
 14 Ti    0.00001   -0.06417   -1.03835
 15 O    -0.02916   -0.02676    0.20785
 16 O     0.03561   -0.01488    0.19553
 17 O     0.00898    0.06064    1.32505
 18 O     0.01247    0.14131    1.20473
 19 Ti   -0.01074   -0.05281   -1.03703
 20 Ti    0.01496   -1.59752   -1.64988
 21 O    -0.26324    0.00192    0.10998
 22 O     0.26195    0.01770    0.10856
 23 O     0.00325    0.46782    0.29031
 24 O     0.00001    0.00212    2.00322
 25 Ti   -0.00001   -0.01372   -3.09906
 26 Ti    0.00013   -0.00029    3.25472
 27 O    -2.37540    0.00149   -1.01941
 28 O     2.37518    0.00152   -1.01941
 29 O    -0.00068    0.00863    0.81595
 30 O    -0.00037    0.00448   -1.87980
 31 Ti    0.00206    0.00346    2.34249
 32 Ti   -0.00372   -0.02745   -0.76125
 33 O    -0.78289    0.03187    0.00459
 34 O     0.77951    0.02878   -0.00223
 35 O    -0.01170    0.04076   -1.04640
 36 O    -0.00063   -0.01166    0.68769
 37 Ti   -0.00247    0.06037   -0.96877
 38 Ti    0.00154    0.01463   -1.14091
 39 O     0.01207   -0.00356    0.19195
 40 O     0.00080   -0.00147    0.19056
 41 O    -0.00236   -0.01709    0.94665
 42 O    -0.00270   -0.03932    1.31670
 43 Ti   -0.00023   -0.62358   -1.30039
 44 Ti   -0.00036    0.13370   -3.25359
 45 O    -0.88863    1.58199    1.05979
 46 O     0.89034    1.58676    1.07303
 47 O     0.01042   -0.01169    0.87065
 48 O     0.00006   -0.00191    2.00328
 49 Ti   -0.00016    0.00584   -3.10564
 50 Ti    0.00014    0.00284    3.25740
 51 O    -2.37491   -0.00097   -1.01919
 52 O     2.37467   -0.00093   -1.01908
 53 O    -0.00125    0.01268    0.81483
 54 O    -0.00042   -0.00276   -1.88242
 55 Ti    0.00544   -0.00095    2.34183
 56 Ti   -0.00427   -0.04601   -0.75514
 57 O    -0.79032    0.02354    0.01625
 58 O     0.78380    0.02072    0.00176
 59 O    -0.00866    0.04797   -1.07318
 60 O     0.00426    0.03001    0.57529
 61 Ti   -0.00966   -0.05666   -0.97860
 62 Ti   -0.00588    0.05979   -1.04057
 63 O    -0.00262   -0.02847    0.19766
 64 O     0.00890   -0.01142    0.18553
 65 O     0.01058   -0.04877    1.32010
 66 O     0.00154   -0.19466    1.19295
 67 Ti    0.00923    0.76169   -1.22466
 68 Ti    0.03186    1.49118   -1.47132
 69 O    -0.95511   -1.63301    1.05336
 70 O     0.94769   -1.66214    1.07289
 71 O     0.00598   -0.46735    0.20540
 72 N    -0.09890    0.10175    0.39283
 73 N     0.01084   -0.10477   -0.17842
 74 O     0.01704   -0.10998   -0.00102

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.319134    1.155346   24.298301    ( 0.0000,  0.0000,  0.0000)
  73 N      3.176134    2.052062   24.974553    ( 0.0000,  0.0000,  0.0000)
  74 O      3.020814    3.039140   25.641122    ( 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  22:24:07  -2.86   +inf  -615.285063    4      1      
iter:   2  22:26:37  -3.32  -3.02  -615.148600    3      1      
iter:   3  22:29:07  -3.73  -2.96  -615.206468    3      1      
iter:   4  22:31:38  -3.98  -3.42  -615.178536    3      1      
iter:   5  22:34:08  -3.63  -3.53  -615.225573    3      1      
iter:   6  22:36:38  -3.42  -3.32  -615.190510    3      1      
iter:   7  22:39:09  -4.37  -3.73  -615.178027    3      1      
iter:   8  22:41:39  -4.61  -3.80  -615.186652    3      1      
iter:   9  22:44:10  -4.25  -4.07  -615.178846    3      1      
iter:  10  22:46:40  -4.87  -3.92  -615.187452    3      1      
iter:  11  22:49:11  -4.67  -4.12  -615.184182    2      1      
iter:  12  22:51:36  -5.44  -4.42  -615.183952    2      1      
iter:  13  22:54:00  -4.93  -4.42  -615.183954    2      1      
iter:  14  22:56:20  -5.24  -4.42  -615.183942    2      1      
iter:  15  22:58:39  -5.87  -4.71  -615.184083    2      1      
iter:  16  23:01:04  -6.35  -4.82  -615.184080    2      1      
iter:  17  23:03:29  -6.36  -4.91  -615.184307    2      1      
iter:  18  23:05:56  -6.65  -5.06  -615.183918    2      1      
iter:  19  23:08:21  -6.05  -5.06  -615.184153    2      1      
iter:  20  23:10:47  -6.70  -5.12  -615.184060    2      1      
iter:  21  23:13:12  -6.31  -5.24  -615.184100    2      1      
iter:  22  23:15:38  -7.38  -5.35  -615.184157    2      1      
iter:  23  23:18:03  -7.34  -5.55  -615.184217    2      1      
iter:  24  23:20:29  -7.20  -5.59  -615.184114    2      1      
iter:  25  23:22:55  -7.86  -5.73  -615.184133    2      1      

Converged after 25 iterations.

Dipole moment: (-48.278156, -51.524948, 0.960322) |e|*Ang

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

Kinetic:       +654.527107
Potential:     -811.283608
External:        +0.000000
XC:            -489.940136
Entropy (-ST):   -0.288789
Local:          +31.656898
--------------------------
Free energy:   -615.328527
Extrapolated:  -615.184133

Fermi level: -5.83947

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.04794    0.19765
  0   295     -6.01497    0.18946
  0   296     -5.71623    0.05017
  0   297     -5.36055    0.00183

  1   294     -6.09999    0.41386
  1   295     -6.04757    0.39513
  1   296     -5.70550    0.09225
  1   297     -5.34755    0.00322



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00198
  1 Ti   -0.00011    0.00558   -3.10566
  2 Ti    0.00011   -0.00186    3.25799
  3 O    -2.37645   -0.00035   -1.02002
  4 O     2.37621   -0.00036   -1.01997
  5 O    -0.00011   -0.00231    0.79157
  6 O    -0.00037    0.00606   -1.88283
  7 Ti    0.00324    0.00350    2.32669
  8 Ti   -0.00194    0.07427   -0.72652
  9 O    -0.73996    0.00305   -0.02733
 10 O     0.73428    0.00983   -0.03852
 11 O    -0.01058    0.03001   -1.06898
 12 O    -0.00190   -0.05627    0.58509
 13 Ti   -0.00063    0.00760   -0.94688
 14 Ti    0.00002   -0.06429   -1.03910
 15 O    -0.02913   -0.02669    0.20813
 16 O     0.03557   -0.01482    0.19581
 17 O     0.00898    0.06063    1.32767
 18 O     0.01248    0.14114    1.20557
 19 Ti   -0.01077   -0.05485   -1.04076
 20 Ti    0.01476   -1.59788   -1.66009
 21 O    -0.26385    0.00358    0.11047
 22 O     0.26237    0.01928    0.10897
 23 O     0.00308    0.46665    0.29167
 24 O     0.00001    0.00212    2.00368
 25 Ti   -0.00001   -0.01373   -3.09857
 26 Ti    0.00013   -0.00030    3.25469
 27 O    -2.37537    0.00149   -1.01912
 28 O     2.37515    0.00152   -1.01912
 29 O    -0.00068    0.00863    0.81655
 30 O    -0.00037    0.00448   -1.87958
 31 Ti    0.00206    0.00346    2.34185
 32 Ti   -0.00372   -0.02744   -0.76206
 33 O    -0.78294    0.03187    0.00457
 34 O     0.77956    0.02878   -0.00225
 35 O    -0.01169    0.04075   -1.04598
 36 O    -0.00063   -0.01170    0.68864
 37 Ti   -0.00248    0.06106   -0.96920
 38 Ti    0.00154    0.01473   -1.14145
 39 O     0.01216   -0.00363    0.19220
 40 O     0.00071   -0.00155    0.19081
 41 O    -0.00235   -0.01731    0.94807
 42 O    -0.00268   -0.03980    1.31730
 43 Ti    0.00024   -0.61984   -1.30271
 44 Ti   -0.00088    0.13581   -3.24782
 45 O    -0.88966    1.57967    1.05998
 46 O     0.89134    1.58436    1.07274
 47 O     0.01020   -0.01225    0.86628
 48 O     0.00006   -0.00191    2.00376
 49 Ti   -0.00016    0.00585   -3.10513
 50 Ti    0.00014    0.00284    3.25738
 51 O    -2.37489   -0.00097   -1.01890
 52 O     2.37464   -0.00093   -1.01879
 53 O    -0.00125    0.01268    0.81540
 54 O    -0.00042   -0.00277   -1.88220
 55 Ti    0.00544   -0.00095    2.34120
 56 Ti   -0.00427   -0.04598   -0.75588
 57 O    -0.79037    0.02354    0.01623
 58 O     0.78385    0.02072    0.00174
 59 O    -0.00866    0.04799   -1.07280
 60 O     0.00426    0.03023    0.57622
 61 Ti   -0.00966   -0.05686   -0.97873
 62 Ti   -0.00588    0.05982   -1.04109
 63 O    -0.00259   -0.02847    0.19784
 64 O     0.00887   -0.01142    0.18570
 65 O     0.01059   -0.04853    1.32139
 66 O     0.00156   -0.19407    1.19352
 67 Ti    0.00933    0.76009   -1.22617
 68 Ti    0.03186    1.48883   -1.47277
 69 O    -0.95563   -1.63274    1.05124
 70 O     0.94817   -1.66188    1.07084
 71 O     0.00603   -0.46545    0.20420
 72 N     0.02061   -0.86636   -0.23205
 73 N    -0.23428    1.01235    0.50729
 74 O     0.05568   -0.29351   -0.08517

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.309615    1.161380   24.305309    ( 0.0000,  0.0000,  0.0000)
  73 N      3.178232    2.029438   24.995676    ( 0.0000,  0.0000,  0.0000)
  74 O      3.022168    3.031672   25.631235    ( 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  23:29:49  -2.08   +inf  -615.425050    5      1      
iter:   2  23:32:13  -2.66  -2.76  -615.147435    4      1      
iter:   3  23:35:09  -3.09  -2.89  -615.218336    3      1      
iter:   4  23:37:31  -3.17  -3.08  -615.121738    4      1      
iter:   5  23:40:01  -3.30  -3.00  -615.301808    3      1      
iter:   6  23:42:32  -3.27  -2.93  -615.239961    4      1      
iter:   7  23:45:03  -3.19  -3.07  -615.108362    3      1      
iter:   8  23:47:33  -3.67  -3.07  -615.135699    3      1      
iter:   9  23:50:04  -4.07  -3.50  -615.130730    3      1      
iter:  10  23:52:35  -4.45  -3.45  -615.152199    3      1      
iter:  11  23:55:05  -4.43  -3.79  -615.127801    3      1      
iter:  12  23:57:35  -4.82  -3.48  -615.145431    3      1      
iter:  13  00:00:07  -4.80  -3.99  -615.144809    3      1      
iter:  14  00:02:37  -5.13  -4.16  -615.148463    3      1      
iter:  15  00:04:58  -5.15  -4.09  -615.147194    3      1      
iter:  16  00:07:29  -5.13  -4.27  -615.145860    3      1      
iter:  17  00:09:59  -5.68  -4.52  -615.145411    2      1      
iter:  18  00:12:29  -6.10  -4.56  -615.145910    2      1      
iter:  19  00:15:01  -6.26  -4.75  -615.145899    2      1      
iter:  20  00:17:26  -6.40  -4.84  -615.146000    2      1      
iter:  21  00:19:51  -6.68  -5.01  -615.145734    2      1      
iter:  22  00:22:16  -6.97  -5.13  -615.145818    2      1      
iter:  23  00:24:41  -7.13  -5.19  -615.145755    2      1      
iter:  24  00:27:06  -7.34  -5.25  -615.145801    2      1      
iter:  25  00:29:30  -7.42  -5.38  -615.145765    2      1      

Converged after 25 iterations.

Dipole moment: (-48.276872, -51.525831, 0.960853) |e|*Ang

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

Kinetic:       +657.235398
Potential:     -813.376234
External:        +0.000000
XC:            -490.523828
Entropy (-ST):   -0.288779
Local:          +31.663288
--------------------------
Free energy:   -615.290154
Extrapolated:  -615.145765

Fermi level: -5.83889

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.04738    0.19765
  0   295     -6.01446    0.18948
  0   296     -5.71539    0.05007
  0   297     -5.36060    0.00184

  1   294     -6.09942    0.41387
  1   295     -6.04704    0.39515
  1   296     -5.70495    0.09227
  1   297     -5.34760    0.00324



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00199
  1 Ti   -0.00011    0.00557   -3.10600
  2 Ti    0.00011   -0.00186    3.25799
  3 O    -2.37642   -0.00035   -1.02005
  4 O     2.37619   -0.00036   -1.02000
  5 O    -0.00011   -0.00231    0.79168
  6 O    -0.00037    0.00606   -1.88278
  7 Ti    0.00324    0.00350    2.32688
  8 Ti   -0.00194    0.07425   -0.72673
  9 O    -0.74000    0.00306   -0.02724
 10 O     0.73432    0.00983   -0.03843
 11 O    -0.01058    0.03001   -1.06872
 12 O    -0.00190   -0.05630    0.58545
 13 Ti   -0.00064    0.00723   -0.94711
 14 Ti    0.00004   -0.06448   -1.03933
 15 O    -0.02912   -0.02661    0.20821
 16 O     0.03556   -0.01473    0.19590
 17 O     0.00902    0.06091    1.32880
 18 O     0.01244    0.14128    1.20644
 19 Ti   -0.01059   -0.05655   -1.04137
 20 Ti    0.01412   -1.60085   -1.66521
 21 O    -0.26436    0.00575    0.11208
 22 O     0.26259    0.02074    0.10901
 23 O     0.00252    0.46648    0.29468
 24 O     0.00001    0.00212    2.00368
 25 Ti   -0.00001   -0.01374   -3.09891
 26 Ti    0.00013   -0.00030    3.25468
 27 O    -2.37535    0.00149   -1.01915
 28 O     2.37512    0.00152   -1.01915
 29 O    -0.00068    0.00862    0.81668
 30 O    -0.00037    0.00448   -1.87953
 31 Ti    0.00206    0.00343    2.34201
 32 Ti   -0.00372   -0.02745   -0.76232
 33 O    -0.78297    0.03188    0.00462
 34 O     0.77959    0.02878   -0.00219
 35 O    -0.01169    0.04075   -1.04575
 36 O    -0.00064   -0.01175    0.68904
 37 Ti   -0.00249    0.06132   -0.96959
 38 Ti    0.00154    0.01479   -1.14185
 39 O     0.01224   -0.00368    0.19228
 40 O     0.00063   -0.00160    0.19089
 41 O    -0.00234   -0.01750    0.94885
 42 O    -0.00269   -0.04035    1.31792
 43 Ti    0.00082   -0.61753   -1.30184
 44 Ti   -0.00158    0.13616   -3.24066
 45 O    -0.89072    1.57721    1.06262
 46 O     0.89243    1.58204    1.07447
 47 O     0.00998   -0.01287    0.86463
 48 O     0.00006   -0.00192    2.00376
 49 Ti   -0.00016    0.00586   -3.10548
 50 Ti    0.00014    0.00285    3.25738
 51 O    -2.37486   -0.00097   -1.01893
 52 O     2.37461   -0.00093   -1.01882
 53 O    -0.00125    0.01268    0.81552
 54 O    -0.00042   -0.00277   -1.88215
 55 Ti    0.00544   -0.00091    2.34135
 56 Ti   -0.00427   -0.04594   -0.75609
 57 O    -0.79041    0.02353    0.01629
 58 O     0.78388    0.02071    0.00180
 59 O    -0.00866    0.04800   -1.07258
 60 O     0.00425    0.03037    0.57651
 61 Ti   -0.00966   -0.05671   -0.97881
 62 Ti   -0.00587    0.05996   -1.04111
 63 O    -0.00257   -0.02851    0.19786
 64 O     0.00885   -0.01147    0.18572
 65 O     0.01061   -0.04846    1.32156
 66 O     0.00152   -0.19375    1.19405
 67 Ti    0.00933    0.75960   -1.22525
 68 Ti    0.03164    1.48925   -1.47141
 69 O    -0.95580   -1.63292    1.05050
 70 O     0.94837   -1.66204    1.07011
 71 O     0.00604   -0.46459    0.20450
 72 N     0.28856   -2.38163   -1.24956
 73 N    -0.42814    2.39581    1.15364
 74 O     0.04320   -0.04220    0.28095

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.300687    1.165212   24.309661    ( 0.0000,  0.0000,  0.0000)
  73 N      3.180309    2.006652   25.018716    ( 0.0000,  0.0000,  0.0000)
  74 O      3.024172    3.022980   25.622952    ( 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  00:59:30  -2.12   +inf  -615.274002    4      1      
iter:   2  01:01:55  -2.69  -2.85  -615.059013    4      1      
iter:   3  01:04:21  -3.10  -2.88  -615.133912    3      1      
iter:   4  01:06:51  -3.31  -3.18  -615.070112    3      1      
iter:   5  01:09:21  -3.40  -3.25  -615.208715    4      1      
iter:   6  01:11:51  -3.46  -2.99  -615.159818    3      1      
iter:   7  01:14:21  -3.40  -3.13  -615.051936    3      1      
iter:   8  01:16:52  -3.88  -3.20  -615.076446    3      1      
iter:   9  01:19:22  -4.23  -3.66  -615.072103    3      1      
iter:  10  01:21:54  -4.50  -3.60  -615.095035    3      1      
iter:  11  01:24:25  -4.76  -3.73  -615.078714    2      1      
iter:  12  01:26:56  -5.00  -3.92  -615.080450    3      1      
iter:  13  01:29:27  -5.25  -4.10  -615.082420    2      1      
iter:  14  01:32:05  -5.57  -4.29  -615.083045    2      1      
iter:  15  01:34:33  -5.66  -4.49  -615.083234    2      1      
iter:  16  01:36:57  -6.03  -4.53  -615.082642    2      1      
iter:  17  01:39:23  -6.02  -4.61  -615.082460    2      1      
iter:  18  01:41:49  -6.55  -4.76  -615.082707    2      1      
iter:  19  01:44:14  -6.76  -4.98  -615.082968    2      1      
iter:  20  01:46:39  -6.58  -5.15  -615.082953    2      1      
iter:  21  01:49:04  -7.01  -5.16  -615.082946    2      1      
iter:  22  01:51:29  -7.21  -5.32  -615.082997    2      1      
iter:  23  01:53:55  -7.36  -5.40  -615.082875    2      1      
iter:  24  01:56:19  -7.73  -5.52  -615.082910    2      1      

Converged after 24 iterations.

Dipole moment: (-48.275917, -51.529879, 0.964620) |e|*Ang

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

Kinetic:       +659.331134
Potential:     -814.978472
External:        +0.000000
XC:            -490.956560
Entropy (-ST):   -0.288696
Local:          +31.665335
--------------------------
Free energy:   -615.227258
Extrapolated:  -615.082910

Fermi level: -5.83548

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.04400    0.19766
  0   295     -6.01109    0.18949
  0   296     -5.71175    0.04998
  0   297     -5.35724    0.00185

  1   294     -6.09604    0.41388
  1   295     -6.04367    0.39517
  1   296     -5.70162    0.09233
  1   297     -5.34422    0.00324



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00186
  1 Ti   -0.00011    0.00556   -3.10580
  2 Ti    0.00011   -0.00186    3.25808
  3 O    -2.37654   -0.00035   -1.01990
  4 O     2.37631   -0.00037   -1.01985
  5 O    -0.00011   -0.00230    0.79178
  6 O    -0.00037    0.00606   -1.88271
  7 Ti    0.00324    0.00349    2.32676
  8 Ti   -0.00194    0.07426   -0.72679
  9 O    -0.74002    0.00306   -0.02718
 10 O     0.73433    0.00984   -0.03837
 11 O    -0.01058    0.03002   -1.06868
 12 O    -0.00190   -0.05617    0.58559
 13 Ti   -0.00065    0.00703   -0.94687
 14 Ti    0.00004   -0.06452   -1.03923
 15 O    -0.02917   -0.02658    0.20829
 16 O     0.03560   -0.01470    0.19598
 17 O     0.00906    0.06117    1.32868
 18 O     0.01239    0.14139    1.20612
 19 Ti   -0.01022   -0.05728   -1.04113
 20 Ti    0.01341   -1.60263   -1.66548
 21 O    -0.26478    0.00703    0.11316
 22 O     0.26277    0.02137    0.10848
 23 O     0.00195    0.46627    0.29608
 24 O     0.00001    0.00212    2.00356
 25 Ti   -0.00001   -0.01373   -3.09871
 26 Ti    0.00013   -0.00030    3.25478
 27 O    -2.37546    0.00149   -1.01900
 28 O     2.37524    0.00152   -1.01900
 29 O    -0.00068    0.00862    0.81677
 30 O    -0.00037    0.00448   -1.87946
 31 Ti    0.00206    0.00345    2.34189
 32 Ti   -0.00372   -0.02745   -0.76236
 33 O    -0.78299    0.03188    0.00471
 34 O     0.77961    0.02878   -0.00211
 35 O    -0.01169    0.04074   -1.04570
 36 O    -0.00063   -0.01176    0.68916
 37 Ti   -0.00249    0.06109   -0.96963
 38 Ti    0.00154    0.01486   -1.14178
 39 O     0.01221   -0.00366    0.19237
 40 O     0.00065   -0.00158    0.19099
 41 O    -0.00233   -0.01754    0.94907
 42 O    -0.00270   -0.04050    1.31764
 43 Ti    0.00129   -0.61575   -1.30000
 44 Ti   -0.00207    0.13412   -3.23242
 45 O    -0.89167    1.57607    1.06432
 46 O     0.89339    1.58109    1.07539
 47 O     0.00986   -0.01296    0.86334
 48 O     0.00006   -0.00191    2.00364
 49 Ti   -0.00016    0.00586   -3.10528
 50 Ti    0.00014    0.00284    3.25747
 51 O    -2.37498   -0.00097   -1.01878
 52 O     2.37473   -0.00093   -1.01867
 53 O    -0.00125    0.01268    0.81561
 54 O    -0.00042   -0.00277   -1.88208
 55 Ti    0.00544   -0.00093    2.34125
 56 Ti   -0.00427   -0.04596   -0.75615
 57 O    -0.79042    0.02353    0.01637
 58 O     0.78390    0.02071    0.00188
 59 O    -0.00866    0.04799   -1.07255
 60 O     0.00426    0.03029    0.57663
 61 Ti   -0.00966   -0.05633   -0.97865
 62 Ti   -0.00586    0.05993   -1.04084
 63 O    -0.00261   -0.02855    0.19795
 64 O     0.00889   -0.01151    0.18581
 65 O     0.01063   -0.04853    1.32114
 66 O     0.00148   -0.19373    1.19359
 67 Ti    0.00933    0.75857   -1.22421
 68 Ti    0.03134    1.48976   -1.46938
 69 O    -0.95615   -1.63350    1.05043
 70 O     0.94877   -1.66262    1.07004
 71 O     0.00601   -0.46421    0.20478
 72 N     0.52789   -3.57086   -2.03130
 73 N    -0.49981    3.33646    1.52573
 74 O     0.00393    0.21532    0.68055

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.292844    1.167066   24.312806    ( 0.0000,  0.0000,  0.0000)
  73 N      3.182720    1.983677   25.040719    ( 0.0000,  0.0000,  0.0000)
  74 O      3.026524    3.012957   25.617763    ( 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  02:06:38  -2.21   +inf  -615.135383    4      1      
iter:   2  02:09:00  -2.77  -2.94  -614.970443    3      1      
iter:   3  02:11:31  -3.18  -2.91  -615.037230    3      1      
iter:   4  02:14:00  -3.45  -3.30  -614.998555    3      1      
iter:   5  02:16:31  -3.52  -3.42  -615.087236    4      1      
iter:   6  02:19:03  -3.62  -3.11  -615.052801    3      1      
iter:   7  02:21:35  -3.75  -3.26  -614.983721    3      1      
iter:   8  02:24:06  -4.14  -3.40  -615.003101    3      1      
iter:   9  02:26:37  -4.47  -3.87  -614.996645    3      1      
iter:  10  02:29:10  -4.67  -3.72  -615.009188    3      1      
iter:  11  02:31:40  -5.13  -3.96  -615.004876    2      1      
iter:  12  02:34:10  -5.22  -4.18  -615.004359    2      1      
iter:  13  02:36:40  -5.52  -4.34  -615.005343    3      1      
iter:  14  02:39:11  -5.75  -4.54  -615.005141    2      1      
iter:  15  02:41:42  -6.10  -4.67  -615.005065    2      1      
iter:  16  02:44:05  -6.09  -4.71  -615.004816    2      1      
iter:  17  02:46:23  -6.33  -4.89  -615.005103    2      1      
iter:  18  02:48:47  -6.81  -5.07  -615.004927    2      1      
iter:  19  02:51:11  -7.01  -5.10  -615.005058    2      1      
iter:  20  02:53:35  -6.81  -5.20  -615.004988    2      1      
iter:  21  02:55:59  -7.25  -5.33  -615.005024    2      1      
iter:  22  02:58:24  -7.35  -5.43  -615.005026    2      1      
iter:  23  03:00:48  -7.77  -5.51  -615.004977    2      1      

Converged after 23 iterations.

Dipole moment: (-48.274818, -51.537744, 0.967088) |e|*Ang

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

Kinetic:       +660.935949
Potential:     -816.193139
External:        +0.000000
XC:            -491.270985
Entropy (-ST):   -0.288689
Local:          +31.667542
--------------------------
Free energy:   -615.149321
Extrapolated:  -615.004977

Fermi level: -5.83322

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.04174    0.19766
  0   295     -6.00880    0.18949
  0   296     -5.70933    0.04992
  0   297     -5.35498    0.00185

  1   294     -6.09377    0.41387
  1   295     -6.04139    0.39516
  1   296     -5.69950    0.09243
  1   297     -5.34193    0.00324



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00166
  1 Ti   -0.00011    0.00556   -3.10588
  2 Ti    0.00011   -0.00186    3.25803
  3 O    -2.37645   -0.00035   -1.02006
  4 O     2.37622   -0.00037   -1.02001
  5 O    -0.00011   -0.00230    0.79161
  6 O    -0.00037    0.00607   -1.88285
  7 Ti    0.00324    0.00348    2.32682
  8 Ti   -0.00194    0.07427   -0.72663
  9 O    -0.74004    0.00306   -0.02731
 10 O     0.73435    0.00984   -0.03850
 11 O    -0.01058    0.03003   -1.06879
 12 O    -0.00190   -0.05613    0.58539
 13 Ti   -0.00067    0.00689   -0.94693
 14 Ti    0.00005   -0.06453   -1.03939
 15 O    -0.02916   -0.02655    0.20809
 16 O     0.03558   -0.01467    0.19579
 17 O     0.00911    0.06137    1.32853
 18 O     0.01236    0.14140    1.20598
 19 Ti   -0.00978   -0.05756   -1.04079
 20 Ti    0.01271   -1.60360   -1.66615
 21 O    -0.26487    0.00797    0.11410
 22 O     0.26268    0.02175    0.10797
 23 O     0.00137    0.46565    0.29750
 24 O     0.00001    0.00212    2.00336
 25 Ti   -0.00001   -0.01373   -3.09879
 26 Ti    0.00013   -0.00030    3.25472
 27 O    -2.37538    0.00149   -1.01915
 28 O     2.37515    0.00153   -1.01916
 29 O    -0.00068    0.00862    0.81661
 30 O    -0.00037    0.00448   -1.87960
 31 Ti    0.00206    0.00347    2.34197
 32 Ti   -0.00372   -0.02745   -0.76220
 33 O    -0.78301    0.03189    0.00459
 34 O     0.77963    0.02879   -0.00223
 35 O    -0.01169    0.04074   -1.04581
 36 O    -0.00063   -0.01179    0.68895
 37 Ti   -0.00250    0.06097   -0.96986
 38 Ti    0.00155    0.01490   -1.14193
 39 O     0.01224   -0.00365    0.19222
 40 O     0.00062   -0.00156    0.19084
 41 O    -0.00233   -0.01759    0.94905
 42 O    -0.00272   -0.04066    1.31758
 43 Ti    0.00173   -0.61397   -1.29774
 44 Ti   -0.00248    0.13133   -3.22451
 45 O    -0.89217    1.57476    1.06522
 46 O     0.89392    1.57995    1.07560
 47 O     0.00976   -0.01274    0.86213
 48 O     0.00006   -0.00191    2.00343
 49 Ti   -0.00016    0.00587   -3.10536
 50 Ti    0.00014    0.00284    3.25742
 51 O    -2.37489   -0.00097   -1.01894
 52 O     2.37464   -0.00093   -1.01883
 53 O    -0.00125    0.01268    0.81544
 54 O    -0.00042   -0.00278   -1.88222
 55 Ti    0.00544   -0.00094    2.34133
 56 Ti   -0.00427   -0.04598   -0.75599
 57 O    -0.79045    0.02353    0.01626
 58 O     0.78392    0.02070    0.00177
 59 O    -0.00866    0.04798   -1.07267
 60 O     0.00426    0.03029    0.57641
 61 Ti   -0.00966   -0.05611   -0.97879
 62 Ti   -0.00585    0.05990   -1.04093
 63 O    -0.00260   -0.02860    0.19779
 64 O     0.00888   -0.01156    0.18565
 65 O     0.01066   -0.04856    1.32080
 66 O     0.00144   -0.19361    1.19331
 67 Ti    0.00933    0.75707   -1.22292
 68 Ti    0.03103    1.49008   -1.46834
 69 O    -0.95629   -1.63357    1.05037
 70 O     0.94897   -1.66269    1.06998
 71 O     0.00596   -0.46379    0.20557
 72 N     0.61944   -4.54044   -2.69376
 73 N    -0.69191    4.10400    1.83415
 74 O     0.01684    0.42013    1.05084

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.284751    1.168492   24.315535    ( 0.0000,  0.0000,  0.0000)
  73 N      3.184530    1.960512   25.063085    ( 0.0000,  0.0000,  0.0000)
  74 O      3.029120    3.002214   25.613356    ( 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  03:32:56  -2.22   +inf  -615.017559    4      1      
iter:   2  03:35:26  -2.79  -2.99  -614.876121    3      1      
iter:   3  03:37:56  -3.19  -2.94  -614.937406    3      1      
iter:   4  03:40:26  -3.48  -3.37  -614.908549    3      1      
iter:   5  03:42:56  -3.54  -3.50  -614.976202    4      1      
iter:   6  03:45:26  -3.65  -3.19  -614.948674    3      1      
iter:   7  03:47:56  -3.95  -3.35  -614.897971    3      1      
iter:   8  03:50:26  -4.24  -3.54  -614.917079    3      1      
iter:   9  03:52:56  -4.56  -3.92  -614.905126    2      1      
iter:  10  03:55:26  -4.76  -3.76  -614.914383    3      1      
iter:  11  03:57:54  -5.17  -4.12  -614.912143    2      1      
iter:  12  04:00:18  -5.34  -4.23  -614.913286    3      1      
iter:  13  04:02:50  -5.62  -4.39  -614.913634    3      1      
iter:  14  04:05:22  -5.82  -4.61  -614.913466    2      1      
iter:  15  04:07:48  -6.23  -4.73  -614.913358    2      1      
iter:  16  04:10:14  -6.36  -4.80  -614.913099    2      1      
iter:  17  04:12:40  -6.68  -5.01  -614.913409    2      1      
iter:  18  04:15:05  -7.10  -5.15  -614.913170    2      1      
iter:  19  04:17:31  -7.38  -5.20  -614.913250    2      1      
iter:  20  04:19:56  -7.44  -5.26  -614.913250    2      1      

Converged after 20 iterations.

Dipole moment: (-48.273858, -51.546658, 0.969389) |e|*Ang

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

Kinetic:       +662.290337
Potential:     -817.201567
External:        +0.000000
XC:            -491.526078
Entropy (-ST):   -0.288551
Local:          +31.668333
--------------------------
Free energy:   -615.057526
Extrapolated:  -614.913250

Fermi level: -5.83107

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.03969    0.19768
  0   295     -6.00653    0.18945
  0   296     -5.70697    0.04983
  0   297     -5.35257    0.00184

  1   294     -6.09175    0.41391
  1   295     -6.03922    0.39515
  1   296     -5.69745    0.09251
  1   297     -5.33947    0.00323



Forces in eV/Ang:
  0 O    -0.00004    0.00203    2.00131
  1 Ti   -0.00011    0.00555   -3.10605
  2 Ti    0.00011   -0.00186    3.25809
  3 O    -2.37642   -0.00035   -1.02000
  4 O     2.37619   -0.00037   -1.01995
  5 O    -0.00011   -0.00230    0.79145
  6 O    -0.00037    0.00606   -1.88304
  7 Ti    0.00324    0.00347    2.32719
  8 Ti   -0.00194    0.07428   -0.72614
  9 O    -0.74000    0.00306   -0.02719
 10 O     0.73432    0.00984   -0.03839
 11 O    -0.01058    0.03002   -1.06876
 12 O    -0.00190   -0.05608    0.58538
 13 Ti   -0.00068    0.00682   -0.94660
 14 Ti    0.00006   -0.06452   -1.03885
 15 O    -0.02913   -0.02654    0.20814
 16 O     0.03555   -0.01465    0.19586
 17 O     0.00916    0.06153    1.32807
 18 O     0.01233    0.14145    1.20569
 19 Ti   -0.00915   -0.05741   -1.03868
 20 Ti    0.01192   -1.60434   -1.66478
 21 O    -0.26516    0.00877    0.11610
 22 O     0.26274    0.02202    0.10852
 23 O     0.00095    0.46486    0.29949
 24 O     0.00001    0.00212    2.00302
 25 Ti   -0.00001   -0.01373   -3.09897
 26 Ti    0.00013   -0.00029    3.25480
 27 O    -2.37535    0.00149   -1.01910
 28 O     2.37512    0.00152   -1.01910
 29 O    -0.00068    0.00862    0.81644
 30 O    -0.00037    0.00448   -1.87979
 31 Ti    0.00206    0.00348    2.34235
 32 Ti   -0.00372   -0.02744   -0.76166
 33 O    -0.78298    0.03187    0.00470
 34 O     0.77960    0.02878   -0.00212
 35 O    -0.01169    0.04074   -1.04578
 36 O    -0.00063   -0.01179    0.68891
 37 Ti   -0.00250    0.06081   -0.96962
 38 Ti    0.00155    0.01492   -1.14143
 39 O     0.01217   -0.00364    0.19232
 40 O     0.00068   -0.00156    0.19095
 41 O    -0.00232   -0.01758    0.94945
 42 O    -0.00272   -0.04072    1.31735
 43 Ti    0.00214   -0.61266   -1.29382
 44 Ti   -0.00276    0.12812   -3.21509
 45 O    -0.89282    1.57364    1.06710
 46 O     0.89454    1.57897    1.07697
 47 O     0.00972   -0.01259    0.86167
 48 O     0.00006   -0.00191    2.00308
 49 Ti   -0.00016    0.00586   -3.10552
 50 Ti    0.00014    0.00284    3.25749
 51 O    -2.37487   -0.00096   -1.01888
 52 O     2.37462   -0.00093   -1.01877
 53 O    -0.00125    0.01268    0.81528
 54 O    -0.00042   -0.00277   -1.88241
 55 Ti    0.00544   -0.00094    2.34172
 56 Ti   -0.00427   -0.04599   -0.75551
 57 O    -0.79042    0.02354    0.01637
 58 O     0.78390    0.02072    0.00188
 59 O    -0.00866    0.04799   -1.07264
 60 O     0.00426    0.03027    0.57639
 61 Ti   -0.00966   -0.05596   -0.97844
 62 Ti   -0.00584    0.05986   -1.04033
 63 O    -0.00265   -0.02861    0.19791
 64 O     0.00894   -0.01157    0.18576
 65 O     0.01068   -0.04862    1.32032
 66 O     0.00139   -0.19362    1.19289
 67 Ti    0.00935    0.75564   -1.22033
 68 Ti    0.03066    1.49064   -1.46560
 69 O    -0.95656   -1.63371    1.05147
 70 O     0.94929   -1.66281    1.07110
 71 O     0.00596   -0.46319    0.20748
 72 N     0.71853   -5.36777   -3.33241
 73 N    -0.78091    4.74396    2.03971
 74 O    -0.00183    0.66001    1.41201

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.276955    1.169246   24.317639    ( 0.0000,  0.0000,  0.0000)
  73 N      3.186438    1.937180   25.084856    ( 0.0000,  0.0000,  0.0000)
  74 O      3.032214    2.988817   25.610985    ( 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  05:10:45  -2.24   +inf  -614.901435    4      1      
iter:   2  05:13:17  -2.84  -3.03  -614.776867    3      1      
iter:   3  05:15:50  -3.23  -2.97  -614.832835    3      1      
iter:   4  05:18:22  -3.51  -3.41  -614.807611    3      1      
iter:   5  05:20:53  -3.54  -3.51  -614.861922    4      1      
iter:   6  05:23:24  -3.62  -3.26  -614.838862    3      1      
iter:   7  05:25:55  -4.11  -3.45  -614.802300    3      1      
iter:   8  05:28:27  -4.22  -3.65  -614.824186    3      1      
iter:   9  05:31:00  -4.55  -3.74  -614.806684    3      1      
iter:  10  05:33:31  -4.83  -3.84  -614.812670    3      1      
iter:  11  05:36:03  -5.11  -4.18  -614.812340    3      1      
iter:  12  05:38:34  -5.50  -4.32  -614.813303    2      1      
iter:  13  05:41:04  -5.76  -4.41  -614.813198    3      1      
iter:  14  05:43:34  -6.27  -4.66  -614.813129    2      1      
iter:  15  05:46:03  -6.15  -4.71  -614.813139    2      1      
iter:  16  05:48:28  -6.65  -4.87  -614.813049    2      1      
iter:  17  05:50:53  -7.02  -5.03  -614.813310    2      1      
iter:  18  05:53:09  -7.18  -5.11  -614.812915    2      1      
iter:  19  05:55:34  -7.36  -5.12  -614.813093    2      1      
iter:  20  05:57:58  -7.62  -5.42  -614.813122    2      1      

Converged after 20 iterations.

Dipole moment: (-48.272960, -51.555393, 0.970960) |e|*Ang

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

Kinetic:       +663.571118
Potential:     -818.154827
External:        +0.000000
XC:            -491.754986
Entropy (-ST):   -0.288632
Local:          +31.669889
--------------------------
Free energy:   -614.957438
Extrapolated:  -614.813122

Fermi level: -5.82963

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.03816    0.19766
  0   295     -6.00494    0.18941
  0   296     -5.70548    0.04982
  0   297     -5.35060    0.00183

  1   294     -6.09023    0.41389
  1   295     -6.03767    0.39511
  1   296     -5.69630    0.09272
  1   297     -5.33745    0.00322



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00152
  1 Ti   -0.00011    0.00555   -3.10579
  2 Ti    0.00011   -0.00187    3.25824
  3 O    -2.37648   -0.00035   -1.02006
  4 O     2.37624   -0.00036   -1.02000
  5 O    -0.00011   -0.00231    0.79124
  6 O    -0.00037    0.00606   -1.88313
  7 Ti    0.00324    0.00348    2.32717
  8 Ti   -0.00194    0.07422   -0.72592
  9 O    -0.73995    0.00306   -0.02738
 10 O     0.73426    0.00984   -0.03858
 11 O    -0.01058    0.03001   -1.06913
 12 O    -0.00190   -0.05605    0.58478
 13 Ti   -0.00070    0.00673   -0.94547
 14 Ti    0.00007   -0.06467   -1.03732
 15 O    -0.02902   -0.02655    0.20800
 16 O     0.03543   -0.01466    0.19572
 17 O     0.00919    0.06178    1.32745
 18 O     0.01230    0.14143    1.20491
 19 Ti   -0.00871   -0.05707   -1.04045
 20 Ti    0.01133   -1.60528   -1.66340
 21 O    -0.26513    0.00904    0.11493
 22 O     0.26263    0.02165    0.10551
 23 O     0.00009    0.46433    0.29739
 24 O     0.00001    0.00212    2.00320
 25 Ti   -0.00001   -0.01373   -3.09873
 26 Ti    0.00013   -0.00029    3.25492
 27 O    -2.37541    0.00149   -1.01916
 28 O     2.37518    0.00152   -1.01917
 29 O    -0.00068    0.00862    0.81622
 30 O    -0.00037    0.00448   -1.87988
 31 Ti    0.00206    0.00343    2.34229
 32 Ti   -0.00372   -0.02744   -0.76148
 33 O    -0.78291    0.03186    0.00448
 34 O     0.77954    0.02877   -0.00234
 35 O    -0.01169    0.04073   -1.04617
 36 O    -0.00063   -0.01177    0.68830
 37 Ti   -0.00250    0.06064   -0.96856
 38 Ti    0.00155    0.01491   -1.14012
 39 O     0.01232   -0.00359    0.19220
 40 O     0.00053   -0.00150    0.19082
 41 O    -0.00233   -0.01762    0.94930
 42 O    -0.00272   -0.04076    1.31653
 43 Ti    0.00231   -0.61240   -1.29382
 44 Ti   -0.00295    0.12388   -3.21102
 45 O    -0.89324    1.57332    1.06525
 46 O     0.89498    1.57899    1.07452
 47 O     0.00967   -0.01170    0.85863
 48 O     0.00006   -0.00191    2.00328
 49 Ti   -0.00016    0.00587   -3.10529
 50 Ti    0.00014    0.00285    3.25763
 51 O    -2.37492   -0.00097   -1.01894
 52 O     2.37467   -0.00093   -1.01883
 53 O    -0.00125    0.01270    0.81507
 54 O    -0.00042   -0.00276   -1.88249
 55 Ti    0.00544   -0.00090    2.34165
 56 Ti   -0.00427   -0.04593   -0.75529
 57 O    -0.79036    0.02355    0.01616
 58 O     0.78383    0.02073    0.00167
 59 O    -0.00866    0.04800   -1.07302
 60 O     0.00426    0.03027    0.57584
 61 Ti   -0.00966   -0.05577   -0.97740
 62 Ti   -0.00583    0.06000   -1.03879
 63 O    -0.00250   -0.02864    0.19778
 64 O     0.00878   -0.01161    0.18563
 65 O     0.01071   -0.04872    1.31973
 66 O     0.00136   -0.19357    1.19216
 67 Ti    0.00932    0.75502   -1.22138
 68 Ti    0.03028    1.49168   -1.46612
 69 O    -0.95678   -1.63413    1.04981
 70 O     0.94957   -1.66326    1.06937
 71 O     0.00577   -0.46331    0.20610
 72 N     0.81269   -6.05873   -3.90301
 73 N    -0.79103    5.09371    2.25893
 74 O    -0.02346    0.88858    1.78447

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.269117    1.169972   24.319918    ( 0.0000,  0.0000,  0.0000)
  73 N      3.188171    1.914115   25.106341    ( 0.0000,  0.0000,  0.0000)
  74 O      3.035474    2.975153   25.608596    ( 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  06:26:47  -2.27   +inf  -614.781731    4      1      
iter:   2  06:29:15  -2.88  -3.06  -614.665566    3      1      
iter:   3  06:31:45  -3.28  -2.99  -614.719364    3      1      
iter:   4  06:34:16  -3.54  -3.45  -614.696030    3      1      
iter:   5  06:36:46  -3.56  -3.54  -614.742443    4      1      
iter:   6  06:39:17  -3.66  -3.32  -614.722881    3      1      
iter:   7  06:41:48  -4.20  -3.51  -614.690880    3      1      
iter:   8  06:44:19  -4.22  -3.67  -614.713952    3      1      
iter:   9  06:46:49  -4.62  -3.73  -614.698027    3      1      
iter:  10  06:49:20  -4.90  -3.96  -614.701076    3      1      
iter:  11  06:51:50  -5.13  -4.19  -614.702023    3      1      
iter:  12  06:54:18  -5.69  -4.44  -614.701945    2      1      
iter:  13  06:56:42  -5.79  -4.49  -614.702150    2      1      
iter:  14  06:59:13  -6.35  -4.68  -614.701576    2      1      
iter:  15  07:01:43  -6.21  -4.69  -614.702020    2      1      
iter:  16  07:04:09  -6.57  -4.88  -614.702012    2      1      
iter:  17  07:06:33  -6.68  -5.05  -614.701999    2      1      
iter:  18  07:08:58  -7.33  -5.22  -614.701926    2      1      
iter:  19  07:11:21  -7.56  -5.30  -614.702062    2      1      

Converged after 19 iterations.

Dipole moment: (-48.272116, -51.564756, 0.972387) |e|*Ang

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

Kinetic:       +664.709689
Potential:     -818.985055
External:        +0.000000
XC:            -491.952405
Entropy (-ST):   -0.288503
Local:          +31.669961
--------------------------
Free energy:   -614.846313
Extrapolated:  -614.702062

Fermi level: -5.82826

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.03686    0.19767
  0   295     -6.00343    0.18937
  0   296     -5.70396    0.04976
  0   297     -5.34848    0.00182

  1   294     -6.08895    0.41391
  1   295     -6.03626    0.39509
  1   296     -5.69513    0.09286
  1   297     -5.33526    0.00319



Forces in eV/Ang:
  0 O    -0.00005    0.00204    2.00117
  1 Ti   -0.00011    0.00554   -3.10598
  2 Ti    0.00011   -0.00186    3.25823
  3 O    -2.37653   -0.00035   -1.02014
  4 O     2.37630   -0.00036   -1.02009
  5 O    -0.00011   -0.00231    0.79120
  6 O    -0.00037    0.00605   -1.88324
  7 Ti    0.00324    0.00349    2.32759
  8 Ti   -0.00194    0.07426   -0.72514
  9 O    -0.73983    0.00306   -0.02738
 10 O     0.73414    0.00984   -0.03857
 11 O    -0.01058    0.02999   -1.06936
 12 O    -0.00190   -0.05597    0.58428
 13 Ti   -0.00072    0.00674   -0.94488
 14 Ti    0.00008   -0.06465   -1.03641
 15 O    -0.02898   -0.02655    0.20781
 16 O     0.03538   -0.01465    0.19555
 17 O     0.00923    0.06202    1.32656
 18 O     0.01229    0.14146    1.20429
 19 Ti   -0.00803   -0.05642   -1.03841
 20 Ti    0.01062   -1.60607   -1.66038
 21 O    -0.26519    0.00931    0.11587
 22 O     0.26252    0.02138    0.10479
 23 O    -0.00046    0.46362    0.29801
 24 O     0.00001    0.00212    2.00286
 25 Ti   -0.00001   -0.01372   -3.09891
 26 Ti    0.00013   -0.00029    3.25493
 27 O    -2.37546    0.00149   -1.01925
 28 O     2.37524    0.00152   -1.01926
 29 O    -0.00068    0.00862    0.81617
 30 O    -0.00037    0.00448   -1.87999
 31 Ti    0.00206    0.00346    2.34272
 32 Ti   -0.00372   -0.02745   -0.76065
 33 O    -0.78281    0.03186    0.00450
 34 O     0.77943    0.02877   -0.00232
 35 O    -0.01169    0.04073   -1.04641
 36 O    -0.00063   -0.01177    0.68780
 37 Ti   -0.00250    0.06036   -0.96809
 38 Ti    0.00155    0.01489   -1.13935
 39 O     0.01234   -0.00357    0.19208
 40 O     0.00051   -0.00149    0.19070
 41 O    -0.00233   -0.01760    0.94921
 42 O    -0.00273   -0.04076    1.31601
 43 Ti    0.00253   -0.61187   -1.29013
 44 Ti   -0.00305    0.11984   -3.20333
 45 O    -0.89370    1.57292    1.06558
 46 O     0.89538    1.57882    1.07445
 47 O     0.00969   -0.01117    0.85797
 48 O     0.00006   -0.00191    2.00292
 49 Ti   -0.00016    0.00587   -3.10547
 50 Ti    0.00014    0.00284    3.25762
 51 O    -2.37498   -0.00097   -1.01903
 52 O     2.37473   -0.00093   -1.01892
 53 O    -0.00125    0.01270    0.81504
 54 O    -0.00042   -0.00276   -1.88260
 55 Ti    0.00544   -0.00093    2.34208
 56 Ti   -0.00427   -0.04597   -0.75454
 57 O    -0.79025    0.02356    0.01617
 58 O     0.78372    0.02074    0.00168
 59 O    -0.00866    0.04800   -1.07325
 60 O     0.00426    0.03022    0.57535
 61 Ti   -0.00966   -0.05560   -0.97693
 62 Ti   -0.00582    0.05999   -1.03789
 63 O    -0.00247   -0.02866    0.19766
 64 O     0.00875   -0.01163    0.18552
 65 O     0.01074   -0.04885    1.31897
 66 O     0.00132   -0.19363    1.19148
 67 Ti    0.00934    0.75378   -1.21903
 68 Ti    0.02984    1.49280   -1.46401
 69 O    -0.95704   -1.63430    1.05039
 70 O     0.94987   -1.66344    1.06994
 71 O     0.00569   -0.46319    0.20765
 72 N     0.86538   -6.64508   -4.40684
 73 N    -0.81643    5.32040    2.42070
 74 O    -0.05156    1.15663    2.15233

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.261243    1.170701   24.322213    ( 0.0000,  0.0000,  0.0000)
  73 N      3.189854    1.891031   25.127862    ( 0.0000,  0.0000,  0.0000)
  74 O      3.038750    2.961468   25.606178    ( 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  07:40:00  -2.29   +inf  -614.638084    4      1      
iter:   2  07:42:26  -2.91  -3.14  -614.546308    3      1      
iter:   3  07:44:57  -3.30  -3.07  -614.591451    3      1      
iter:   4  07:47:28  -3.55  -3.52  -614.575296    3      1      
iter:   5  07:49:57  -3.58  -3.60  -614.606242    3      1      
iter:   6  07:52:27  -3.74  -3.45  -614.594116    3      1      
iter:   7  07:54:57  -4.29  -3.62  -614.569224    3      1      
iter:   8  07:57:27  -4.18  -3.70  -614.589499    3      1      
iter:   9  07:59:58  -4.73  -3.81  -614.578561    3      1      
iter:  10  08:02:27  -4.88  -4.13  -614.578907    2      1      
iter:  11  08:04:58  -5.38  -4.24  -614.579790    3      1      
iter:  12  08:07:28  -5.64  -4.47  -614.579924    2      1      
iter:  13  08:09:59  -5.88  -4.54  -614.580276    3      1      
iter:  14  08:12:46  -6.29  -4.70  -614.579769    2      1      
iter:  15  08:15:11  -6.48  -4.84  -614.579937    2      1      
iter:  16  08:17:32  -6.92  -5.04  -614.579791    2      1      
iter:  17  08:19:51  -6.89  -5.10  -614.579818    2      1      
iter:  18  08:22:16  -7.15  -5.25  -614.579872    2      1      
iter:  19  08:24:40  -7.45  -5.33  -614.579878    2      1      

Converged after 19 iterations.

Dipole moment: (-48.271245, -51.574512, 0.973002) |e|*Ang

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

Kinetic:       +665.729389
Potential:     -819.722564
External:        +0.000000
XC:            -492.111937
Entropy (-ST):   -0.288740
Local:          +31.669604
--------------------------
Free energy:   -614.724248
Extrapolated:  -614.579878

Fermi level: -5.82777

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.03622    0.19764
  0   295     -6.00260    0.18928
  0   296     -5.70353    0.04978
  0   297     -5.34721    0.00180

  1   294     -6.08833    0.41388
  1   295     -6.03552    0.39498
  1   296     -5.69511    0.09321
  1   297     -5.33390    0.00316



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00160
  1 Ti   -0.00011    0.00553   -3.10527
  2 Ti    0.00011   -0.00186    3.25863
  3 O    -2.37638   -0.00035   -1.02009
  4 O     2.37615   -0.00036   -1.02004
  5 O    -0.00011   -0.00230    0.79068
  6 O    -0.00037    0.00605   -1.88352
  7 Ti    0.00323    0.00348    2.32731
  8 Ti   -0.00193    0.07424   -0.72486
  9 O    -0.73981    0.00306   -0.02765
 10 O     0.73412    0.00984   -0.03884
 11 O    -0.01058    0.02999   -1.06997
 12 O    -0.00189   -0.05593    0.58349
 13 Ti   -0.00074    0.00667   -0.94365
 14 Ti    0.00008   -0.06468   -1.03484
 15 O    -0.02882   -0.02656    0.20766
 16 O     0.03522   -0.01467    0.19541
 17 O     0.00925    0.06222    1.32562
 18 O     0.01225    0.14139    1.20299
 19 Ti   -0.00751   -0.05569   -1.04018
 20 Ti    0.01008   -1.60684   -1.65890
 21 O    -0.26517    0.00937    0.11448
 22 O     0.26242    0.02077    0.10136
 23 O    -0.00136    0.46303    0.29453
 24 O     0.00001    0.00212    2.00329
 25 Ti   -0.00001   -0.01372   -3.09820
 26 Ti    0.00013   -0.00029    3.25532
 27 O    -2.37531    0.00149   -1.01919
 28 O     2.37508    0.00152   -1.01920
 29 O    -0.00068    0.00863    0.81564
 30 O    -0.00037    0.00448   -1.88027
 31 Ti    0.00206    0.00346    2.34245
 32 Ti   -0.00372   -0.02744   -0.76038
 33 O    -0.78278    0.03186    0.00421
 34 O     0.77940    0.02877   -0.00261
 35 O    -0.01169    0.04073   -1.04702
 36 O    -0.00062   -0.01174    0.68697
 37 Ti   -0.00250    0.06009   -0.96697
 38 Ti    0.00155    0.01488   -1.13785
 39 O     0.01245   -0.00351    0.19196
 40 O     0.00040   -0.00142    0.19058
 41 O    -0.00234   -0.01760    0.94894
 42 O    -0.00272   -0.04072    1.31473
 43 Ti    0.00254   -0.61137   -1.28966
 44 Ti   -0.00311    0.11512   -3.19941
 45 O    -0.89419    1.57301    1.06356
 46 O     0.89586    1.57926    1.07187
 47 O     0.00965   -0.01020    0.85394
 48 O     0.00006   -0.00191    2.00335
 49 Ti   -0.00016    0.00587   -3.10476
 50 Ti    0.00014    0.00284    3.25802
 51 O    -2.37482   -0.00096   -1.01898
 52 O     2.37457   -0.00093   -1.01887
 53 O    -0.00125    0.01270    0.81452
 54 O    -0.00042   -0.00276   -1.88288
 55 Ti    0.00544   -0.00092    2.34182
 56 Ti   -0.00427   -0.04596   -0.75426
 57 O    -0.79022    0.02357    0.01589
 58 O     0.78370    0.02074    0.00139
 59 O    -0.00866    0.04799   -1.07385
 60 O     0.00426    0.03017    0.57462
 61 Ti   -0.00966   -0.05537   -0.97586
 62 Ti   -0.00582    0.06001   -1.03631
 63 O    -0.00234   -0.02869    0.19754
 64 O     0.00862   -0.01166    0.18539
 65 O     0.01077   -0.04889    1.31810
 66 O     0.00128   -0.19355    1.19027
 67 Ti    0.00929    0.75254   -1.21983
 68 Ti    0.02941    1.49391   -1.46477
 69 O    -0.95739   -1.63486    1.04914
 70 O     0.95028   -1.66402    1.06860
 71 O     0.00545   -0.46359    0.20542
 72 N     0.90547   -7.12887   -4.87976
 73 N    -0.80991    5.58777    2.47285
 74 O    -0.10262    1.38717    2.50831

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.255007    1.169794   24.324024    ( 0.0000,  0.0000,  0.0000)
  73 N      3.193615    1.869294   25.148232    ( 0.0000,  0.0000,  0.0000)
  74 O      3.043188    2.939912   25.606759    ( 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  09:18:00  -2.22   +inf  -614.566537    4      1      
iter:   2  09:20:30  -2.85  -2.98  -614.433716    3      1      
iter:   3  09:23:00  -3.24  -2.93  -614.491538    3      1      
iter:   4  09:25:22  -3.26  -3.31  -614.442630    4      1      
iter:   5  09:27:52  -3.46  -3.30  -614.508751    3      1      
iter:   6  09:30:24  -3.43  -3.26  -614.488200    3      1      
iter:   7  09:32:54  -4.14  -3.43  -614.450924    3      1      
iter:   8  09:35:25  -3.96  -3.63  -614.470396    3      1      
iter:   9  09:37:55  -4.32  -3.80  -614.459625    3      1      
iter:  10  09:40:25  -4.80  -4.04  -614.461093    3      1      
iter:  11  09:42:55  -5.19  -4.17  -614.460537    3      1      
iter:  12  09:45:18  -5.71  -4.36  -614.460880    2      1      
iter:  13  09:47:46  -5.30  -4.42  -614.461109    3      1      
iter:  14  09:50:16  -5.66  -4.49  -614.461521    2      1      
iter:  15  09:52:45  -6.02  -4.67  -614.461297    2      1      
iter:  16  09:55:16  -5.92  -4.81  -614.461660    2      1      
iter:  17  09:57:41  -6.52  -4.91  -614.461358    2      1      
iter:  18  10:00:06  -6.99  -4.99  -614.461404    2      1      
iter:  19  10:02:23  -6.86  -5.03  -614.461271    2      1      
iter:  20  10:04:46  -6.88  -5.18  -614.461281    2      1      
iter:  21  10:07:10  -7.67  -5.22  -614.461289    2      1      

Converged after 21 iterations.

Dipole moment: (-48.270787, -51.580981, 0.978466) |e|*Ang

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

Kinetic:       +666.952547
Potential:     -820.599919
External:        +0.000000
XC:            -492.340221
Entropy (-ST):   -0.289018
Local:          +31.670813
--------------------------
Free energy:   -614.605798
Extrapolated:  -614.461289

Fermi level: -5.82285

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.03116    0.19761
  0   295     -5.99702    0.18909
  0   296     -5.69883    0.04987
  0   297     -5.34074    0.00178

  1   294     -6.08332    0.41385
  1   295     -6.03019    0.39480
  1   296     -5.69078    0.09365
  1   297     -5.32733    0.00311



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00033
  1 Ti   -0.00011    0.00554   -3.10526
  2 Ti    0.00011   -0.00186    3.25913
  3 O    -2.37637   -0.00035   -1.02009
  4 O     2.37614   -0.00036   -1.02003
  5 O    -0.00011   -0.00231    0.79052
  6 O    -0.00037    0.00605   -1.88399
  7 Ti    0.00324    0.00350    2.32835
  8 Ti   -0.00194    0.07428   -0.72290
  9 O    -0.73961    0.00305   -0.02762
 10 O     0.73392    0.00983   -0.03882
 11 O    -0.01058    0.02999   -1.07070
 12 O    -0.00189   -0.05572    0.58194
 13 Ti   -0.00076    0.00686   -0.94231
 14 Ti    0.00009   -0.06464   -1.03322
 15 O    -0.02866   -0.02657    0.20680
 16 O     0.03505   -0.01468    0.19456
 17 O     0.00928    0.06278    1.32258
 18 O     0.01226    0.14178    1.20072
 19 Ti   -0.00687   -0.05425   -1.03553
 20 Ti    0.00955   -1.60950   -1.64795
 21 O    -0.26545    0.00895    0.11416
 22 O     0.26259    0.02001    0.09968
 23 O    -0.00168    0.46374    0.29530
 24 O     0.00001    0.00212    2.00201
 25 Ti   -0.00001   -0.01372   -3.09818
 26 Ti    0.00013   -0.00029    3.25583
 27 O    -2.37530    0.00149   -1.01919
 28 O     2.37507    0.00152   -1.01919
 29 O    -0.00068    0.00862    0.81549
 30 O    -0.00037    0.00448   -1.88075
 31 Ti    0.00206    0.00346    2.34349
 32 Ti   -0.00372   -0.02745   -0.75837
 33 O    -0.78259    0.03186    0.00424
 34 O     0.77921    0.02877   -0.00257
 35 O    -0.01168    0.04072   -1.04775
 36 O    -0.00062   -0.01174    0.68537
 37 Ti   -0.00250    0.05931   -0.96594
 38 Ti    0.00155    0.01481   -1.13659
 39 O     0.01258   -0.00342    0.19122
 40 O     0.00027   -0.00133    0.18984
 41 O    -0.00235   -0.01750    0.94747
 42 O    -0.00271   -0.04052    1.31296
 43 Ti    0.00255   -0.61354   -1.28512
 44 Ti   -0.00291    0.11022   -3.19659
 45 O    -0.89472    1.57447    1.06371
 46 O     0.89633    1.58089    1.07208
 47 O     0.00978   -0.00980    0.85631
 48 O     0.00006   -0.00190    2.00208
 49 Ti   -0.00016    0.00587   -3.10475
 50 Ti    0.00014    0.00285    3.25852
 51 O    -2.37482   -0.00096   -1.01897
 52 O     2.37457   -0.00093   -1.01887
 53 O    -0.00125    0.01270    0.81438
 54 O    -0.00042   -0.00276   -1.88335
 55 Ti    0.00544   -0.00094    2.34284
 56 Ti   -0.00427   -0.04597   -0.75236
 57 O    -0.79004    0.02357    0.01591
 58 O     0.78351    0.02074    0.00142
 59 O    -0.00866    0.04796   -1.07458
 60 O     0.00426    0.02997    0.57311
 61 Ti   -0.00966   -0.05494   -0.97486
 62 Ti   -0.00580    0.06000   -1.03474
 63 O    -0.00218   -0.02875    0.19682
 64 O     0.00846   -0.01173    0.18468
 65 O     0.01079   -0.04940    1.31582
 66 O     0.00126   -0.19410    1.18808
 67 Ti    0.00932    0.75317   -1.21733
 68 Ti    0.02901    1.49771   -1.46041
 69 O    -0.95766   -1.63609    1.04969
 70 O     0.95059   -1.66526    1.06913
 71 O     0.00536   -0.46458    0.20780
 72 N     0.93817   -7.41396   -5.14112
 73 N    -0.72182    5.18328    2.16471
 74 O    -0.14236    2.19632    3.08213

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.251886    1.159324   24.323874    ( 0.0000,  0.0000,  0.0000)
  73 N      3.199839    1.842890   25.163814    ( 0.0000,  0.0000,  0.0000)
  74 O      3.054389    2.909810   25.617469    ( 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  10:58:34  -2.09   +inf  -614.486608    4      1      
iter:   2  11:00:39  -2.77  -3.01  -614.373762    3      1      
iter:   3  11:02:45  -3.17  -2.96  -614.426323    3      1      
iter:   4  11:04:50  -3.07  -3.31  -614.376197    4      1      
iter:   5  11:06:55  -3.65  -3.34  -614.419541    3      1      
iter:   6  11:09:00  -3.44  -3.42  -614.407238    3      1      
iter:   7  11:11:05  -4.08  -3.59  -614.375110    3      1      
iter:   8  11:13:10  -3.57  -3.49  -614.406026    4      1      
iter:   9  11:15:15  -4.36  -3.71  -614.393583    3      1      
iter:  10  11:17:21  -4.75  -4.14  -614.391611    3      1      
iter:  11  11:19:26  -5.06  -4.15  -614.393612    3      1      
iter:  12  11:21:31  -5.19  -4.41  -614.393124    2      1      
iter:  13  11:23:36  -5.39  -4.49  -614.393851    2      1      
iter:  14  11:25:41  -5.68  -4.53  -614.393403    2      1      
iter:  15  11:27:46  -6.12  -4.62  -614.393356    2      1      
iter:  16  11:29:51  -6.46  -4.77  -614.392986    2      1      
iter:  17  11:31:56  -6.36  -4.85  -614.393168    2      1      
iter:  18  11:34:01  -6.74  -5.00  -614.393115    2      1      
iter:  19  11:36:06  -6.87  -5.09  -614.393077    2      1      
iter:  20  11:38:11  -6.90  -5.22  -614.393254    2      1      
iter:  21  11:40:16  -7.45  -5.36  -614.393135    2      1      

Converged after 21 iterations.

Dipole moment: (-48.270845, -51.602754, 0.983911) |e|*Ang

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

Kinetic:       +667.590662
Potential:     -821.051436
External:        +0.000000
XC:            -492.457333
Entropy (-ST):   -0.289026
Local:          +31.669485
--------------------------
Free energy:   -614.537648
Extrapolated:  -614.393135

Fermi level: -5.81777

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.02605    0.19761
  0   295     -5.99150    0.18897
  0   296     -5.69387    0.04992
  0   297     -5.33403    0.00175

  1   294     -6.07828    0.41386
  1   295     -6.02487    0.39469
  1   296     -5.68607    0.09392
  1   297     -5.32053    0.00306



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00050
  1 Ti   -0.00011    0.00553   -3.10468
  2 Ti    0.00011   -0.00186    3.25947
  3 O    -2.37627   -0.00035   -1.02035
  4 O     2.37604   -0.00036   -1.02030
  5 O    -0.00011   -0.00231    0.78997
  6 O    -0.00037    0.00604   -1.88430
  7 Ti    0.00324    0.00350    2.32838
  8 Ti   -0.00193    0.07430   -0.72196
  9 O    -0.73945    0.00305   -0.02792
 10 O     0.73376    0.00983   -0.03911
 11 O    -0.01058    0.02998   -1.07138
 12 O    -0.00189   -0.05559    0.58071
 13 Ti   -0.00077    0.00690   -0.94070
 14 Ti    0.00010   -0.06474   -1.03141
 15 O    -0.02876   -0.02661    0.20652
 16 O     0.03515   -0.01471    0.19429
 17 O     0.00929    0.06300    1.32103
 18 O     0.01225    0.14195    1.19977
 19 Ti   -0.00647   -0.05316   -1.03579
 20 Ti    0.00913   -1.61171   -1.64436
 21 O    -0.26419    0.00795    0.11128
 22 O     0.26138    0.01862    0.09551
 23 O    -0.00247    0.46450    0.29251
 24 O     0.00001    0.00212    2.00219
 25 Ti   -0.00001   -0.01371   -3.09759
 26 Ti    0.00013   -0.00029    3.25618
 27 O    -2.37519    0.00149   -1.01946
 28 O     2.37497    0.00152   -1.01946
 29 O    -0.00068    0.00863    0.81492
 30 O    -0.00037    0.00448   -1.88106
 31 Ti    0.00206    0.00349    2.34353
 32 Ti   -0.00372   -0.02744   -0.75740
 33 O    -0.78244    0.03186    0.00395
 34 O     0.77906    0.02877   -0.00287
 35 O    -0.01168    0.04072   -1.04842
 36 O    -0.00061   -0.01172    0.68411
 37 Ti   -0.00249    0.05874   -0.96462
 38 Ti    0.00155    0.01476   -1.13515
 39 O     0.01245   -0.00332    0.19097
 40 O     0.00039   -0.00122    0.18958
 41 O    -0.00236   -0.01748    0.94671
 42 O    -0.00271   -0.04038    1.31231
 43 Ti    0.00252   -0.61583   -1.28492
 44 Ti   -0.00251    0.10733   -3.19915
 45 O    -0.89385    1.57553    1.06276
 46 O     0.89544    1.58237    1.07080
 47 O     0.00998   -0.00879    0.85697
 48 O     0.00006   -0.00190    2.00225
 49 Ti   -0.00016    0.00586   -3.10415
 50 Ti    0.00014    0.00284    3.25886
 51 O    -2.37471   -0.00096   -1.01924
 52 O     2.37446   -0.00093   -1.01913
 53 O    -0.00125    0.01270    0.81383
 54 O    -0.00042   -0.00275   -1.88366
 55 Ti    0.00544   -0.00096    2.34289
 56 Ti   -0.00427   -0.04599   -0.75145
 57 O    -0.78988    0.02358    0.01562
 58 O     0.78335    0.02075    0.00113
 59 O    -0.00866    0.04795   -1.07523
 60 O     0.00427    0.02983    0.57195
 61 Ti   -0.00966   -0.05452   -0.97367
 62 Ti   -0.00580    0.06013   -1.03301
 63 O    -0.00227   -0.02880    0.19656
 64 O     0.00855   -0.01178    0.18441
 65 O     0.01081   -0.04956    1.31429
 66 O     0.00124   -0.19435    1.18733
 67 Ti    0.00925    0.75430   -1.21750
 68 Ti    0.02872    1.50086   -1.45926
 69 O    -0.95709   -1.63658    1.05033
 70 O     0.95004   -1.66580    1.06976
 71 O     0.00517   -0.46637    0.20702
 72 N     0.91340   -7.37622   -5.14677
 73 N    -0.68885    4.63276    1.74490
 74 O    -0.15327    2.72870    3.46515

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.253096    1.138443   24.322339    ( 0.0000,  0.0000,  0.0000)
  73 N      3.204394    1.825164   25.165399    ( 0.0000,  0.0000,  0.0000)
  74 O      3.072256    2.876866   25.631450    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:20:01  -2.00   +inf  -614.538012    4      1      
iter:   2  12:22:32  -2.63  -2.97  -614.422269    3      1      
iter:   3  12:25:03  -2.98  -2.94  -614.475355    3      1      
iter:   4  12:27:34  -2.78  -3.23  -614.408387    4      1      
iter:   5  12:30:06  -3.65  -3.31  -614.450134    2      1      
iter:   6  12:32:38  -3.51  -3.41  -614.439802    3      1      
iter:   7  12:35:10  -3.30  -3.54  -614.401177    4      1      
iter:   8  12:37:43  -3.73  -3.39  -614.440570    3      1      
iter:   9  12:40:13  -4.07  -3.66  -614.425320    3      1      
iter:  10  12:42:45  -4.47  -4.06  -614.422139    3      1      
iter:  11  12:45:16  -4.69  -4.05  -614.426634    3      1      
iter:  12  12:47:48  -4.60  -4.29  -614.425331    3      1      
iter:  13  12:50:21  -5.03  -4.45  -614.425226    3      1      
iter:  14  12:52:54  -5.29  -4.47  -614.424840    2      1      
iter:  15  12:55:27  -5.59  -4.55  -614.424467    2      1      
iter:  16  12:57:58  -5.78  -4.69  -614.424666    2      1      
iter:  17  13:00:30  -6.24  -4.84  -614.424872    2      1      
iter:  18  13:03:02  -6.46  -4.91  -614.424931    2      1      
iter:  19  13:05:34  -6.62  -4.96  -614.425180    2      1      
iter:  20  13:08:07  -7.02  -5.00  -614.424816    2      1      
iter:  21  13:10:39  -7.14  -5.09  -614.424904    2      1      
iter:  22  13:13:12  -7.24  -5.26  -614.424987    2      1      
iter:  23  13:15:41  -7.46  -5.45  -614.425003    2      1      

Converged after 23 iterations.

Dipole moment: (-48.273274, -51.632158, 0.995590) |e|*Ang

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

Kinetic:       +667.964439
Potential:     -821.336545
External:        +0.000000
XC:            -492.575584
Entropy (-ST):   -0.288728
Local:          +31.667051
--------------------------
Free energy:   -614.569367
Extrapolated:  -614.425003

Fermi level: -5.80682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.01528    0.19764
  0   295     -5.98037    0.18891
  0   296     -5.68302    0.04995
  0   297     -5.32168    0.00172

  1   294     -6.06754    0.41392
  1   295     -6.01390    0.39468
  1   296     -5.67508    0.09389
  1   297     -5.30818    0.00301



Forces in eV/Ang:
  0 O    -0.00005    0.00204    2.00124
  1 Ti   -0.00011    0.00554   -3.10375
  2 Ti    0.00011   -0.00185    3.26024
  3 O    -2.37631   -0.00035   -1.02024
  4 O     2.37607   -0.00036   -1.02019
  5 O    -0.00011   -0.00230    0.78949
  6 O    -0.00037    0.00605   -1.88466
  7 Ti    0.00324    0.00348    2.32844
  8 Ti   -0.00193    0.07433   -0.72125
  9 O    -0.73944    0.00305   -0.02813
 10 O     0.73376    0.00983   -0.03933
 11 O    -0.01058    0.03000   -1.07197
 12 O    -0.00188   -0.05539    0.57985
 13 Ti   -0.00077    0.00692   -0.93878
 14 Ti    0.00010   -0.06488   -1.02972
 15 O    -0.02884   -0.02664    0.20636
 16 O     0.03523   -0.01475    0.19413
 17 O     0.00931    0.06326    1.31942
 18 O     0.01224    0.14237    1.19868
 19 Ti   -0.00601   -0.05225   -1.03664
 20 Ti    0.00854   -1.61583   -1.63850
 21 O    -0.26308    0.00726    0.10626
 22 O     0.26038    0.01768    0.08999
 23 O    -0.00281    0.46674    0.29007
 24 O     0.00001    0.00212    2.00295
 25 Ti   -0.00001   -0.01371   -3.09663
 26 Ti    0.00013   -0.00029    3.25696
 27 O    -2.37523    0.00149   -1.01933
 28 O     2.37501    0.00152   -1.01934
 29 O    -0.00068    0.00863    0.81446
 30 O    -0.00037    0.00449   -1.88142
 31 Ti    0.00206    0.00354    2.34362
 32 Ti   -0.00372   -0.02743   -0.75670
 33 O    -0.78242    0.03186    0.00374
 34 O     0.77904    0.02877   -0.00308
 35 O    -0.01168    0.04072   -1.04889
 36 O    -0.00061   -0.01169    0.68332
 37 Ti   -0.00249    0.05809   -0.96325
 38 Ti    0.00155    0.01464   -1.13409
 39 O     0.01236   -0.00314    0.19080
 40 O     0.00048   -0.00104    0.18941
 41 O    -0.00236   -0.01748    0.94627
 42 O    -0.00274   -0.04025    1.31151
 43 Ti    0.00269   -0.62068   -1.28848
 44 Ti   -0.00187    0.10689   -3.20821
 45 O    -0.89331    1.57703    1.06208
 46 O     0.89486    1.58440    1.07013
 47 O     0.01046   -0.00849    0.85902
 48 O     0.00006   -0.00192    2.00300
 49 Ti   -0.00016    0.00586   -3.10320
 50 Ti    0.00014    0.00283    3.25963
 51 O    -2.37475   -0.00096   -1.01911
 52 O     2.37450   -0.00093   -1.01901
 53 O    -0.00125    0.01269    0.81336
 54 O    -0.00042   -0.00276   -1.88402
 55 Ti    0.00544   -0.00100    2.34298
 56 Ti   -0.00427   -0.04602   -0.75075
 57 O    -0.78986    0.02358    0.01541
 58 O     0.78333    0.02075    0.00092
 59 O    -0.00866    0.04792   -1.07579
 60 O     0.00427    0.02961    0.57115
 61 Ti   -0.00965   -0.05391   -0.97252
 62 Ti   -0.00580    0.06035   -1.03159
 63 O    -0.00233   -0.02892    0.19635
 64 O     0.00861   -0.01190    0.18419
 65 O     0.01083   -0.04983    1.31258
 66 O     0.00121   -0.19485    1.18632
 67 Ti    0.00918    0.75817   -1.22118
 68 Ti    0.02849    1.50596   -1.45761
 69 O    -0.95629   -1.63765    1.04964
 70 O     0.94928   -1.66694    1.06920
 71 O     0.00513   -0.46865    0.20460
 72 N     0.76495   -6.94479   -4.65116
 73 N    -0.47430    3.46113    0.97726
 74 O    -0.25493    3.46385    3.83831

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.251683    1.104395   24.318701    ( 0.0000,  0.0000,  0.0000)
  73 N      3.208917    1.801225   25.159501    ( 0.0000,  0.0000,  0.0000)
  74 O      3.094666    2.851601   25.649629    ( 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  13:39:55  -1.98   +inf  -614.519650    3      1      
iter:   2  13:42:26  -2.62  -2.91  -614.722833    3      1      
iter:   3  13:44:58  -3.08  -2.91  -614.603734    3      1      
iter:   4  13:47:29  -3.22  -3.20  -614.524297    3      1      
iter:   5  13:50:00  -3.17  -3.10  -614.577500    3      1      
iter:   6  13:52:33  -3.98  -3.43  -614.583363    3      1      
iter:   7  13:55:06  -3.78  -3.40  -614.588879    3      1      
iter:   8  13:57:37  -3.43  -3.37  -614.561465    3      1      
iter:   9  14:00:09  -4.24  -3.83  -614.560313    2      1      
iter:  10  14:02:41  -4.53  -3.87  -614.554755    3      1      
iter:  11  14:05:09  -4.57  -4.18  -614.556703    3      1      
iter:  12  14:07:44  -4.76  -4.16  -614.553781    3      1      
iter:  13  14:10:18  -5.34  -4.33  -614.553846    2      1      
iter:  14  14:12:51  -5.56  -4.45  -614.554416    2      1      
iter:  15  14:15:22  -5.48  -4.72  -614.554408    2      1      
iter:  16  14:17:53  -6.26  -4.85  -614.553860    2      1      
iter:  17  14:20:24  -6.67  -4.79  -614.554336    2      1      
iter:  18  14:22:54  -6.67  -4.92  -614.554204    2      1      
iter:  19  14:25:25  -6.66  -4.99  -614.554345    2      1      
iter:  20  14:27:58  -7.16  -5.14  -614.554363    2      1      
iter:  21  14:30:30  -6.76  -5.17  -614.554382    2      1      
iter:  22  14:33:02  -6.96  -5.34  -614.554294    2      1      
iter:  23  14:35:34  -7.99  -5.50  -614.554352    2      1      

Converged after 23 iterations.

Dipole moment: (-48.274976, -51.698325, 0.988845) |e|*Ang

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

Kinetic:       +666.124602
Potential:     -819.972003
External:        +0.000000
XC:            -492.228562
Entropy (-ST):   -0.288764
Local:          +31.665993
--------------------------
Free energy:   -614.698734
Extrapolated:  -614.554352

Fermi level: -5.81310

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.02153    0.19764
  0   295     -5.98691    0.18899
  0   296     -5.68930    0.04995
  0   297     -5.32885    0.00174

  1   294     -6.07375    0.41390
  1   295     -6.02031    0.39474
  1   296     -5.68119    0.09376
  1   297     -5.31539    0.00304



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00102
  1 Ti   -0.00011    0.00554   -3.10386
  2 Ti    0.00011   -0.00185    3.25966
  3 O    -2.37651   -0.00035   -1.02052
  4 O     2.37628   -0.00036   -1.02046
  5 O    -0.00011   -0.00231    0.79019
  6 O    -0.00037    0.00605   -1.88423
  7 Ti    0.00324    0.00347    2.32858
  8 Ti   -0.00194    0.07435   -0.72145
  9 O    -0.73948    0.00306   -0.02798
 10 O     0.73379    0.00984   -0.03918
 11 O    -0.01058    0.03000   -1.07136
 12 O    -0.00189   -0.05550    0.58083
 13 Ti   -0.00079    0.00675   -0.94014
 14 Ti    0.00011   -0.06477   -1.03129
 15 O    -0.02889   -0.02662    0.20646
 16 O     0.03527   -0.01473    0.19423
 17 O     0.00936    0.06313    1.32077
 18 O     0.01219    0.14234    1.19991
 19 Ti   -0.00512   -0.05344   -1.03772
 20 Ti    0.00729   -1.61435   -1.64793
 21 O    -0.26229    0.00826    0.10647
 22 O     0.25963    0.01803    0.08860
 23 O    -0.00419    0.46585    0.29081
 24 O     0.00001    0.00212    2.00272
 25 Ti   -0.00001   -0.01372   -3.09674
 26 Ti    0.00013   -0.00029    3.25639
 27 O    -2.37544    0.00148   -1.01962
 28 O     2.37521    0.00152   -1.01962
 29 O    -0.00068    0.00862    0.81514
 30 O    -0.00037    0.00448   -1.88098
 31 Ti    0.00206    0.00353    2.34376
 32 Ti   -0.00372   -0.02743   -0.75685
 33 O    -0.78247    0.03186    0.00390
 34 O     0.77909    0.02876   -0.00291
 35 O    -0.01168    0.04072   -1.04832
 36 O    -0.00061   -0.01174    0.68428
 37 Ti   -0.00250    0.05879   -0.96440
 38 Ti    0.00155    0.01475   -1.13541
 39 O     0.01240   -0.00320    0.19086
 40 O     0.00044   -0.00109    0.18947
 41 O    -0.00236   -0.01749    0.94637
 42 O    -0.00282   -0.04036    1.31266
 43 Ti    0.00318   -0.61892   -1.28884
 44 Ti   -0.00153    0.10889   -3.21031
 45 O    -0.89330    1.57482    1.06418
 46 O     0.89490    1.58289    1.07119
 47 O     0.01062   -0.00830    0.85937
 48 O     0.00006   -0.00191    2.00278
 49 Ti   -0.00016    0.00587   -3.10330
 50 Ti    0.00014    0.00284    3.25906
 51 O    -2.37496   -0.00096   -1.01940
 52 O     2.37471   -0.00093   -1.01929
 53 O    -0.00125    0.01270    0.81405
 54 O    -0.00042   -0.00276   -1.88359
 55 Ti    0.00544   -0.00099    2.34313
 56 Ti   -0.00427   -0.04604   -0.75091
 57 O    -0.78991    0.02358    0.01557
 58 O     0.78338    0.02075    0.00108
 59 O    -0.00866    0.04795   -1.07520
 60 O     0.00427    0.02977    0.57202
 61 Ti   -0.00964   -0.05432   -0.97345
 62 Ti   -0.00579    0.06016   -1.03310
 63 O    -0.00236   -0.02891    0.19645
 64 O     0.00863   -0.01189    0.18429
 65 O     0.01086   -0.04974    1.31355
 66 O     0.00115   -0.19478    1.18751
 67 Ti    0.00905    0.75760   -1.22063
 68 Ti    0.02798    1.50377   -1.45762
 69 O    -0.95624   -1.63708    1.05104
 70 O     0.94935   -1.66639    1.07060
 71 O     0.00492   -0.46836    0.20549
 72 N     0.62232   -6.11696   -4.05837
 73 N    -0.40749    3.53506    0.86407
 74 O    -0.14107    2.75690    3.37041

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.247962    1.080140   24.318103    ( 0.0000,  0.0000,  0.0000)
  73 N      3.211691    1.793562   25.153345    ( 0.0000,  0.0000,  0.0000)
  74 O      3.111991    2.833003   25.655495    ( 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  14:57:32  -2.22   +inf  -614.637960    3      1      
iter:   2  15:00:03  -2.84  -3.35  -614.668603    3      1      
iter:   3  15:02:34  -3.18  -3.32  -614.637825    3      1      
iter:   4  15:05:05  -2.87  -3.49  -614.631287    3      1      
iter:   5  15:07:36  -3.85  -3.76  -614.632470    3      1      
iter:   6  15:10:07  -4.33  -3.88  -614.631883    2      1      
iter:   7  15:12:38  -3.39  -3.94  -614.631661    3      1      
iter:   8  15:15:10  -4.16  -4.06  -614.632114    3      1      
iter:   9  15:17:41  -4.63  -4.16  -614.631051    2      1      
iter:  10  15:20:13  -4.87  -4.38  -614.632065    3      1      
iter:  11  15:22:45  -5.14  -4.44  -614.630247    2      1      
iter:  12  15:25:16  -5.51  -4.42  -614.630798    2      1      
iter:  13  15:27:48  -5.75  -4.54  -614.630940    2      1      
iter:  14  15:30:19  -6.15  -4.88  -614.630911    2      1      
iter:  15  15:32:50  -6.53  -4.94  -614.630762    2      1      
iter:  16  15:35:21  -6.76  -5.09  -614.631052    2      1      
iter:  17  15:37:52  -6.96  -5.05  -614.630649    2      1      
iter:  18  15:40:23  -7.01  -5.11  -614.631051    2      1      
iter:  19  15:42:55  -7.33  -5.07  -614.631017    2      1      
iter:  20  15:45:26  -7.43  -5.29  -614.630904    2      1      

Converged after 20 iterations.

Dipole moment: (-48.277165, -51.741576, 0.997538) |e|*Ang

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

Kinetic:       +665.561656
Potential:     -819.558679
External:        +0.000000
XC:            -492.158328
Entropy (-ST):   -0.288702
Local:          +31.668799
--------------------------
Free energy:   -614.775255
Extrapolated:  -614.630904

Fermi level: -5.80504

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.01351    0.19765
  0   295     -5.97879    0.18897
  0   296     -5.68135    0.04999
  0   297     -5.32039    0.00173

  1   294     -6.06573    0.41391
  1   295     -6.01224    0.39473
  1   296     -5.67307    0.09372
  1   297     -5.30695    0.00303



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00068
  1 Ti   -0.00011    0.00554   -3.10412
  2 Ti    0.00011   -0.00186    3.25993
  3 O    -2.37639   -0.00035   -1.02055
  4 O     2.37616   -0.00036   -1.02049
  5 O    -0.00011   -0.00231    0.78963
  6 O    -0.00037    0.00604   -1.88453
  7 Ti    0.00324    0.00350    2.32854
  8 Ti   -0.00193    0.07432   -0.72151
  9 O    -0.73947    0.00306   -0.02805
 10 O     0.73379    0.00984   -0.03924
 11 O    -0.01058    0.02999   -1.07158
 12 O    -0.00189   -0.05547    0.58041
 13 Ti   -0.00080    0.00673   -0.93959
 14 Ti    0.00012   -0.06484   -1.03086
 15 O    -0.02892   -0.02658    0.20643
 16 O     0.03530   -0.01470    0.19422
 17 O     0.00941    0.06331    1.32010
 18 O     0.01214    0.14268    1.19989
 19 Ti   -0.00411   -0.05376   -1.03662
 20 Ti    0.00614   -1.61654   -1.64693
 21 O    -0.26187    0.00911    0.10562
 22 O     0.25920    0.01826    0.08609
 23 O    -0.00493    0.46733    0.29120
 24 O     0.00001    0.00212    2.00238
 25 Ti   -0.00001   -0.01372   -3.09702
 26 Ti    0.00013   -0.00029    3.25664
 27 O    -2.37532    0.00149   -1.01965
 28 O     2.37509    0.00152   -1.01965
 29 O    -0.00068    0.00862    0.81456
 30 O    -0.00037    0.00448   -1.88129
 31 Ti    0.00206    0.00349    2.34370
 32 Ti   -0.00372   -0.02744   -0.75692
 33 O    -0.78246    0.03184    0.00383
 34 O     0.77908    0.02875   -0.00299
 35 O    -0.01168    0.04071   -1.04859
 36 O    -0.00060   -0.01176    0.68379
 37 Ti   -0.00250    0.05855   -0.96398
 38 Ti    0.00155    0.01473   -1.13521
 39 O     0.01231   -0.00323    0.19091
 40 O     0.00052   -0.00112    0.18952
 41 O    -0.00236   -0.01752    0.94620
 42 O    -0.00287   -0.04046    1.31291
 43 Ti    0.00345   -0.62169   -1.29040
 44 Ti   -0.00111    0.11043   -3.21621
 45 O    -0.89319    1.57461    1.06584
 46 O     0.89474    1.58320    1.07253
 47 O     0.01089   -0.00899    0.86307
 48 O     0.00006   -0.00191    2.00244
 49 Ti   -0.00016    0.00586   -3.10358
 50 Ti    0.00014    0.00284    3.25932
 51 O    -2.37483   -0.00096   -1.01943
 52 O     2.37458   -0.00093   -1.01932
 53 O    -0.00125    0.01270    0.81347
 54 O    -0.00042   -0.00275   -1.88390
 55 Ti    0.00544   -0.00096    2.34305
 56 Ti   -0.00427   -0.04600   -0.75096
 57 O    -0.78991    0.02358    0.01550
 58 O     0.78338    0.02075    0.00101
 59 O    -0.00866    0.04797   -1.07545
 60 O     0.00427    0.02977    0.57155
 61 Ti   -0.00963   -0.05402   -0.97293
 62 Ti   -0.00578    0.06023   -1.03275
 63 O    -0.00246   -0.02891    0.19650
 64 O     0.00873   -0.01190    0.18433
 65 O     0.01090   -0.04995    1.31287
 66 O     0.00108   -0.19501    1.18753
 67 Ti    0.00899    0.76067   -1.22174
 68 Ti    0.02738    1.50607   -1.45516
 69 O    -0.95575   -1.63749    1.05117
 70 O     0.94895   -1.66682    1.07074
 71 O     0.00475   -0.46916    0.20517
 72 N     0.50613   -5.45849   -3.33988
 73 N    -0.26076    2.45140    0.00445
 74 O    -0.15410    3.09431    3.43345

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.241642    1.056441   24.318923    ( 0.0000,  0.0000,  0.0000)
  73 N      3.212849    1.790413   25.142040    ( 0.0000,  0.0000,  0.0000)
  74 O      3.126772    2.825803   25.656841    ( 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  16:14:58  -2.40   +inf  -614.689357    3      1      
iter:   2  16:17:29  -2.96  -3.06  -614.830207    3      1      
iter:   3  16:20:00  -3.37  -3.04  -614.746634    3      1      
iter:   4  16:22:31  -3.44  -3.41  -614.692782    3      1      
iter:   5  16:25:03  -3.53  -3.22  -614.742239    3      1      
iter:   6  16:27:34  -4.07  -3.53  -614.742349    2      1      
iter:   7  16:30:04  -3.98  -3.55  -614.751635    2      1      
iter:   8  16:32:35  -3.92  -3.47  -614.732543    3      1      
iter:   9  16:35:07  -4.61  -3.81  -614.726396    3      1      
iter:  10  16:37:38  -4.99  -4.04  -614.723844    2      1      
iter:  11  16:40:10  -4.89  -4.25  -614.719214    3      1      
iter:  12  16:42:42  -5.44  -4.14  -614.722874    2      1      
iter:  13  16:45:13  -5.64  -4.49  -614.722193    2      1      
iter:  14  16:47:44  -5.94  -4.56  -614.722754    3      1      
iter:  15  16:50:15  -6.14  -4.84  -614.722753    2      1      
iter:  16  16:52:47  -6.64  -4.89  -614.722727    2      1      
iter:  17  16:55:18  -6.94  -5.03  -614.722403    2      1      
iter:  18  16:57:50  -7.48  -5.10  -614.722804    2      1      

Converged after 18 iterations.

Dipole moment: (-48.278583, -51.790143, 0.997256) |e|*Ang

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

Kinetic:       +664.570955
Potential:     -818.840989
External:        +0.000000
XC:            -491.980377
Entropy (-ST):   -0.288320
Local:          +31.671767
--------------------------
Free energy:   -614.866964
Extrapolated:  -614.722804

Fermi level: -5.80513

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.01381    0.19769
  0   295     -5.97926    0.18908
  0   296     -5.68121    0.04991
  0   297     -5.32092    0.00174

  1   294     -6.06600    0.41396
  1   295     -6.01262    0.39487
  1   296     -5.67274    0.09341
  1   297     -5.30752    0.00305



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00192
  1 Ti   -0.00011    0.00555   -3.10331
  2 Ti    0.00011   -0.00187    3.25987
  3 O    -2.37662   -0.00035   -1.02027
  4 O     2.37639   -0.00036   -1.02022
  5 O    -0.00011   -0.00230    0.79050
  6 O    -0.00037    0.00604   -1.88413
  7 Ti    0.00324    0.00352    2.32889
  8 Ti   -0.00194    0.07432   -0.72137
  9 O    -0.73955    0.00307   -0.02789
 10 O     0.73386    0.00985   -0.03908
 11 O    -0.01058    0.03003   -1.07105
 12 O    -0.00189   -0.05540    0.58141
 13 Ti   -0.00083    0.00660   -0.93982
 14 Ti    0.00014   -0.06468   -1.03141
 15 O    -0.02902   -0.02661    0.20655
 16 O     0.03539   -0.01473    0.19435
 17 O     0.00946    0.06332    1.32063
 18 O     0.01207    0.14291    1.19984
 19 Ti   -0.00301   -0.05547   -1.03839
 20 Ti    0.00493   -1.61582   -1.65267
 21 O    -0.26156    0.01001    0.10453
 22 O     0.25874    0.01828    0.08253
 23 O    -0.00607    0.46807    0.28969
 24 O     0.00001    0.00212    2.00364
 25 Ti   -0.00001   -0.01372   -3.09617
 26 Ti    0.00013   -0.00030    3.25656
 27 O    -2.37553    0.00148   -1.01937
 28 O     2.37530    0.00152   -1.01937
 29 O    -0.00068    0.00863    0.81549
 30 O    -0.00037    0.00448   -1.88089
 31 Ti    0.00206    0.00343    2.34407
 32 Ti   -0.00372   -0.02744   -0.75679
 33 O    -0.78254    0.03185    0.00402
 34 O     0.77916    0.02876   -0.00280
 35 O    -0.01169    0.04073   -1.04793
 36 O    -0.00060   -0.01175    0.68488
 37 Ti   -0.00250    0.05886   -0.96405
 38 Ti    0.00154    0.01488   -1.13517
 39 O     0.01236   -0.00310    0.19106
 40 O     0.00047   -0.00099    0.18967
 41 O    -0.00235   -0.01755    0.94741
 42 O    -0.00291   -0.04042    1.31328
 43 Ti    0.00384   -0.62019   -1.29267
 44 Ti   -0.00107    0.11247   -3.21736
 45 O    -0.89326    1.57409    1.06602
 46 O     0.89478    1.58330    1.07205
 47 O     0.01111   -0.00881    0.86225
 48 O     0.00006   -0.00191    2.00367
 49 Ti   -0.00016    0.00587   -3.10273
 50 Ti    0.00014    0.00286    3.25925
 51 O    -2.37504   -0.00096   -1.01915
 52 O     2.37479   -0.00093   -1.01904
 53 O    -0.00125    0.01269    0.81436
 54 O    -0.00042   -0.00275   -1.88349
 55 Ti    0.00544   -0.00093    2.34344
 56 Ti   -0.00427   -0.04600   -0.75081
 57 O    -0.78999    0.02357    0.01570
 58 O     0.78346    0.02075    0.00120
 59 O    -0.00866    0.04793   -1.07489
 60 O     0.00426    0.02965    0.57252
 61 Ti   -0.00963   -0.05414   -0.97276
 62 Ti   -0.00577    0.05994   -1.03307
 63 O    -0.00246   -0.02900    0.19669
 64 O     0.00872   -0.01199    0.18451
 65 O     0.01096   -0.05007    1.31326
 66 O     0.00100   -0.19518    1.18775
 67 Ti    0.00898    0.76087   -1.22289
 68 Ti    0.02665    1.50404   -1.45617
 69 O    -0.95574   -1.63803    1.05035
 70 O     0.94905   -1.66738    1.06991
 71 O     0.00451   -0.47011    0.20256
 72 N     0.38763   -4.82903   -2.80865
 73 N    -0.22875    2.06179   -0.30516
 74 O    -0.09735    2.91300    3.17319

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.229073    1.030302   24.322517    ( 0.0000,  0.0000,  0.0000)
  73 N      3.213016    1.788232   25.129604    ( 0.0000,  0.0000,  0.0000)
  74 O      3.143897    2.821833   25.651663    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:47:43  -2.28   +inf  -614.765318    4      1      
iter:   2  17:50:14  -2.85  -3.02  -614.927055    3      1      
iter:   3  17:52:44  -3.27  -3.00  -614.831754    3      1      
iter:   4  17:55:15  -3.38  -3.36  -614.771047    3      1      
iter:   5  17:57:46  -3.44  -3.19  -614.808373    2      1      
iter:   6  18:00:18  -4.01  -3.76  -614.816367    3      1      
iter:   7  18:02:48  -3.94  -3.64  -614.826498    2      1      
iter:   8  18:05:19  -3.78  -3.52  -614.808025    3      1      
iter:   9  18:07:50  -4.55  -3.94  -614.806631    2      1      
iter:  10  18:10:23  -4.94  -4.00  -614.804682    2      1      
iter:  11  18:12:58  -4.95  -4.15  -614.801665    3      1      
iter:  12  18:15:30  -5.37  -4.37  -614.801794    2      1      
iter:  13  18:18:04  -5.66  -4.48  -614.801708    2      1      
iter:  14  18:20:35  -5.83  -4.56  -614.802670    3      1      
iter:  15  18:23:08  -6.14  -4.75  -614.801940    2      1      
iter:  16  18:25:41  -6.41  -4.82  -614.802133    2      1      
iter:  17  18:28:14  -6.72  -5.00  -614.802204    2      1      
iter:  18  18:30:47  -7.03  -5.08  -614.802413    2      1      
iter:  19  18:33:19  -7.28  -5.10  -614.802224    2      1      
iter:  20  18:35:51  -7.59  -5.30  -614.802255    2      1      

Converged after 20 iterations.

Dipole moment: (-48.280132, -51.850459, 0.997091) |e|*Ang

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

Kinetic:       +663.635855
Potential:     -818.154562
External:        +0.000000
XC:            -491.815452
Entropy (-ST):   -0.288646
Local:          +31.676228
--------------------------
Free energy:   -614.946578
Extrapolated:  -614.802255

Fermi level: -5.80544

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.01394    0.19765
  0   295     -5.97967    0.18911
  0   296     -5.68168    0.04997
  0   297     -5.32229    0.00176

  1   294     -6.06609    0.41390
  1   295     -6.01291    0.39485
  1   296     -5.67303    0.09339
  1   297     -5.30894    0.00308



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00116
  1 Ti   -0.00011    0.00554   -3.10423
  2 Ti    0.00011   -0.00186    3.25963
  3 O    -2.37663   -0.00035   -1.02062
  4 O     2.37640   -0.00036   -1.02057
  5 O    -0.00011   -0.00230    0.79030
  6 O    -0.00037    0.00605   -1.88401
  7 Ti    0.00324    0.00351    2.32847
  8 Ti   -0.00194    0.07431   -0.72243
  9 O    -0.73959    0.00307   -0.02782
 10 O     0.73390    0.00985   -0.03902
 11 O    -0.01058    0.03001   -1.07089
 12 O    -0.00189   -0.05552    0.58180
 13 Ti   -0.00086    0.00636   -0.94080
 14 Ti    0.00016   -0.06483   -1.03223
 15 O    -0.02901   -0.02655    0.20679
 16 O     0.03536   -0.01468    0.19462
 17 O     0.00956    0.06316    1.32239
 18 O     0.01198    0.14280    1.20095
 19 Ti   -0.00116   -0.05660   -1.03817
 20 Ti    0.00308   -1.61560   -1.66060
 21 O    -0.26180    0.01230    0.10698
 22 O     0.25868    0.01931    0.08117
 23 O    -0.00746    0.46844    0.29089
 24 O     0.00001    0.00212    2.00284
 25 Ti   -0.00001   -0.01373   -3.09712
 26 Ti    0.00013   -0.00030    3.25632
 27 O    -2.37555    0.00149   -1.01972
 28 O     2.37532    0.00152   -1.01973
 29 O    -0.00068    0.00862    0.81527
 30 O    -0.00037    0.00448   -1.88077
 31 Ti    0.00206    0.00343    2.34362
 32 Ti   -0.00372   -0.02745   -0.75788
 33 O    -0.78258    0.03186    0.00406
 34 O     0.77920    0.02877   -0.00276
 35 O    -0.01169    0.04072   -1.04784
 36 O    -0.00060   -0.01181    0.68522
 37 Ti   -0.00250    0.05939   -0.96506
 38 Ti    0.00154    0.01483   -1.13625
 39 O     0.01241   -0.00323    0.19122
 40 O     0.00042   -0.00112    0.18983
 41 O    -0.00234   -0.01769    0.94694
 42 O    -0.00298   -0.04082    1.31388
 43 Ti    0.00432   -0.62045   -1.29335
 44 Ti   -0.00095    0.11539   -3.22070
 45 O    -0.89396    1.57188    1.06849
 46 O     0.89538    1.58186    1.07380
 47 O     0.01136   -0.00962    0.86293
 48 O     0.00006   -0.00191    2.00291
 49 Ti   -0.00016    0.00588   -3.10368
 50 Ti    0.00014    0.00285    3.25902
 51 O    -2.37506   -0.00097   -1.01950
 52 O     2.37481   -0.00093   -1.01940
 53 O    -0.00125    0.01269    0.81414
 54 O    -0.00042   -0.00276   -1.88337
 55 Ti    0.00544   -0.00092    2.34297
 56 Ti   -0.00427   -0.04598   -0.75184
 57 O    -0.79002    0.02356    0.01572
 58 O     0.78349    0.02073    0.00123
 59 O    -0.00866    0.04796   -1.07475
 60 O     0.00427    0.02984    0.57278
 61 Ti   -0.00962   -0.05429   -0.97367
 62 Ti   -0.00575    0.06015   -1.03401
 63 O    -0.00245   -0.02894    0.19679
 64 O     0.00871   -0.01193    0.18460
 65 O     0.01104   -0.04980    1.31424
 66 O     0.00087   -0.19473    1.18861
 67 Ti    0.00901    0.76233   -1.22247
 68 Ti    0.02548    1.50296   -1.45572
 69 O    -0.95569   -1.63767    1.05048
 70 O     0.94915   -1.66702    1.07002
 71 O     0.00422   -0.46980    0.20205
 72 N     0.30647   -4.31319   -2.29665
 73 N    -0.22424    1.60489   -0.55263
 74 O    -0.07354    2.77604    2.96094

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.207261    0.997933   24.331266    ( 0.0000,  0.0000,  0.0000)
  73 N      3.212727    1.780005   25.118850    ( 0.0000,  0.0000,  0.0000)
  74 O      3.165918    2.817216   25.639766    ( 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  19:02:41  -2.09   +inf  -614.836103    3      1      
iter:   2  19:05:13  -2.73  -3.21  -614.923163    3      1      
iter:   3  19:07:45  -3.11  -3.17  -614.874227    3      1      
iter:   4  19:10:16  -3.23  -3.53  -614.846240    3      1      
iter:   5  19:12:48  -3.29  -3.48  -614.879410    3      1      
iter:   6  19:15:19  -3.83  -3.57  -614.864119    3      1      
iter:   7  19:17:50  -4.01  -3.97  -614.873667    3      1      
iter:   8  19:20:21  -3.84  -3.72  -614.866305    3      1      
iter:   9  19:22:51  -4.49  -4.02  -614.863836    3      1      
iter:  10  19:25:22  -4.77  -4.23  -614.862478    3      1      
iter:  11  19:27:53  -5.06  -4.44  -614.863062    2      1      
iter:  12  19:30:23  -5.22  -4.53  -614.862254    2      1      
iter:  13  19:32:53  -5.52  -4.58  -614.862459    2      1      
iter:  14  19:35:26  -5.79  -4.70  -614.862505    2      1      
iter:  15  19:37:58  -6.00  -4.84  -614.862761    2      1      
iter:  16  19:40:30  -6.53  -4.95  -614.862181    2      1      
iter:  17  19:43:02  -6.69  -4.98  -614.862695    2      1      
iter:  18  19:45:34  -6.85  -5.01  -614.862587    2      1      
iter:  19  19:48:08  -6.92  -5.30  -614.862525    2      1      
iter:  20  19:50:40  -7.57  -5.40  -614.862538    2      1      

Converged after 20 iterations.

Dipole moment: (-48.281638, -51.940625, 0.995598) |e|*Ang

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

Kinetic:       +662.867589
Potential:     -817.587195
External:        +0.000000
XC:            -491.674108
Entropy (-ST):   -0.288475
Local:          +31.675414
--------------------------
Free energy:   -615.006776
Extrapolated:  -614.862538

Fermi level: -5.80674

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.01535    0.19768
  0   295     -5.98134    0.18921
  0   296     -5.68272    0.04987
  0   297     -5.32483    0.00178

  1   294     -6.06748    0.41393
  1   295     -6.01445    0.39496
  1   296     -5.67396    0.09312
  1   297     -5.31152    0.00312



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00132
  1 Ti   -0.00011    0.00554   -3.10445
  2 Ti    0.00011   -0.00186    3.25940
  3 O    -2.37659   -0.00035   -1.02051
  4 O     2.37636   -0.00036   -1.02045
  5 O    -0.00011   -0.00230    0.79059
  6 O    -0.00037    0.00605   -1.88375
  7 Ti    0.00324    0.00351    2.32809
  8 Ti   -0.00194    0.07428   -0.72357
  9 O    -0.73971    0.00307   -0.02762
 10 O     0.73402    0.00985   -0.03881
 11 O    -0.01058    0.03002   -1.07042
 12 O    -0.00189   -0.05566    0.58290
 13 Ti   -0.00092    0.00595   -0.94254
 14 Ti    0.00019   -0.06479   -1.03401
 15 O    -0.02899   -0.02648    0.20711
 16 O     0.03532   -0.01461    0.19497
 17 O     0.00970    0.06294    1.32479
 18 O     0.01182    0.14267    1.20199
 19 Ti    0.00168   -0.05917   -1.03853
 20 Ti    0.00033   -1.61421   -1.67503
 21 O    -0.26265    0.01615    0.11209
 22 O     0.25906    0.02128    0.08008
 23 O    -0.00960    0.46809    0.29256
 24 O     0.00001    0.00212    2.00302
 25 Ti   -0.00001   -0.01372   -3.09736
 26 Ti    0.00013   -0.00030    3.25608
 27 O    -2.37551    0.00149   -1.01961
 28 O     2.37528    0.00152   -1.01961
 29 O    -0.00068    0.00862    0.81555
 30 O    -0.00037    0.00449   -1.88052
 31 Ti    0.00206    0.00342    2.34323
 32 Ti   -0.00372   -0.02746   -0.75903
 33 O    -0.78269    0.03186    0.00426
 34 O     0.77931    0.02877   -0.00256
 35 O    -0.01169    0.04072   -1.04742
 36 O    -0.00060   -0.01189    0.68624
 37 Ti   -0.00251    0.06019   -0.96671
 38 Ti    0.00154    0.01500   -1.13761
 39 O     0.01244   -0.00337    0.19156
 40 O     0.00040   -0.00125    0.19018
 41 O    -0.00235   -0.01780    0.94788
 42 O    -0.00307   -0.04116    1.31476
 43 Ti    0.00491   -0.61751   -1.29388
 44 Ti   -0.00075    0.11909   -3.21782
 45 O    -0.89520    1.56802    1.07188
 46 O     0.89655    1.57905    1.07615
 47 O     0.01158   -0.01066    0.86239
 48 O     0.00006   -0.00192    2.00308
 49 Ti   -0.00016    0.00588   -3.10392
 50 Ti    0.00014    0.00285    3.25878
 51 O    -2.37502   -0.00097   -1.01939
 52 O     2.37477   -0.00093   -1.01928
 53 O    -0.00125    0.01269    0.81441
 54 O    -0.00042   -0.00277   -1.88312
 55 Ti    0.00544   -0.00091    2.34259
 56 Ti   -0.00427   -0.04597   -0.75292
 57 O    -0.79013    0.02355    0.01592
 58 O     0.78360    0.02073    0.00144
 59 O    -0.00867    0.04796   -1.07433
 60 O     0.00426    0.03007    0.57371
 61 Ti   -0.00962   -0.05452   -0.97479
 62 Ti   -0.00572    0.05996   -1.03556
 63 O    -0.00252   -0.02888    0.19717
 64 O     0.00879   -0.01189    0.18497
 65 O     0.01116   -0.04965    1.31559
 66 O     0.00067   -0.19423    1.18947
 67 Ti    0.00907    0.76205   -1.22165
 68 Ti    0.02365    1.49917   -1.45536
 69 O    -0.95595   -1.63711    1.05037
 70 O     0.94966   -1.66650    1.06983
 71 O     0.00370   -0.46851    0.20139
 72 N     0.22012   -4.10132   -1.96438
 73 N    -0.20396    1.44488   -0.65355
 74 O     0.06752    2.59504    2.68947

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.184721    0.966335   24.340934    ( 0.0000,  0.0000,  0.0000)
  73 N      3.213560    1.767006   25.111590    ( 0.0000,  0.0000,  0.0000)
  74 O      3.188353    2.808675   25.629633    ( 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  20:55:13  -2.09   +inf  -614.885064    3      1      
iter:   2  20:57:45  -2.73  -3.31  -614.950745    3      1      
iter:   3  21:00:16  -3.11  -3.26  -614.914368    3      1      
iter:   4  21:02:46  -3.25  -3.61  -614.897762    3      1      
iter:   5  21:05:17  -3.25  -3.67  -614.913238    3      1      
iter:   6  21:07:50  -3.94  -3.78  -614.903306    2      1      
iter:   7  21:10:22  -4.02  -4.00  -614.914975    3      1      
iter:   8  21:12:54  -3.78  -3.79  -614.907952    3      1      
iter:   9  21:15:26  -4.50  -4.19  -614.906661    3      1      
iter:  10  21:17:57  -4.66  -4.37  -614.906048    2      1      
iter:  11  21:20:28  -5.26  -4.47  -614.906828    2      1      
iter:  12  21:23:00  -5.35  -4.57  -614.905675    2      1      
iter:  13  21:25:30  -5.36  -4.66  -614.907546    3      1      
iter:  14  21:27:57  -5.49  -4.50  -614.906005    3      1      
iter:  15  21:30:27  -5.93  -4.74  -614.905723    2      1      
iter:  16  21:32:57  -6.06  -4.88  -614.906498    2      1      
iter:  17  21:35:28  -6.70  -5.16  -614.906283    2      1      
iter:  18  21:38:00  -6.95  -5.30  -614.906298    2      1      
iter:  19  21:40:31  -6.74  -5.34  -614.906363    2      1      
iter:  20  21:43:04  -6.80  -5.09  -614.906393    2      1      
iter:  21  21:45:34  -7.00  -5.30  -614.906375    2      1      
iter:  22  21:48:01  -7.59  -5.46  -614.906283    2      1      

Converged after 22 iterations.

Dipole moment: (-48.282861, -52.042150, 0.992575) |e|*Ang

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

Kinetic:       +662.245268
Potential:     -817.120898
External:        +0.000000
XC:            -491.556977
Entropy (-ST):   -0.288470
Local:          +31.670559
--------------------------
Free energy:   -615.050518
Extrapolated:  -614.906283

Fermi level: -5.80952

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.01815    0.19768
  0   295     -5.98444    0.18930
  0   296     -5.68534    0.04980
  0   297     -5.32892    0.00180

  1   294     -6.07025    0.41392
  1   295     -6.01740    0.39503
  1   296     -5.67647    0.09292
  1   297     -5.31566    0.00316



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00114
  1 Ti   -0.00011    0.00554   -3.10517
  2 Ti    0.00011   -0.00187    3.25921
  3 O    -2.37665   -0.00035   -1.02047
  4 O     2.37641   -0.00036   -1.02042
  5 O    -0.00011   -0.00230    0.79085
  6 O    -0.00037    0.00605   -1.88358
  7 Ti    0.00324    0.00349    2.32774
  8 Ti   -0.00193    0.07426   -0.72463
  9 O    -0.73979    0.00308   -0.02752
 10 O     0.73411    0.00986   -0.03872
 11 O    -0.01059    0.03001   -1.07003
 12 O    -0.00190   -0.05582    0.58387
 13 Ti   -0.00096    0.00558   -0.94413
 14 Ti    0.00022   -0.06487   -1.03553
 15 O    -0.02889   -0.02643    0.20736
 16 O     0.03520   -0.01456    0.19525
 17 O     0.00983    0.06268    1.32671
 18 O     0.01170    0.14257    1.20283
 19 Ti    0.00391   -0.06073   -1.03790
 20 Ti   -0.00185   -1.61300   -1.68543
 21 O    -0.26399    0.02018    0.11781
 22 O     0.25999    0.02339    0.07882
 23 O    -0.01235    0.46750    0.29444
 24 O     0.00001    0.00212    2.00283
 25 Ti   -0.00001   -0.01373   -3.09811
 26 Ti    0.00013   -0.00030    3.25589
 27 O    -2.37557    0.00149   -1.01958
 28 O     2.37534    0.00152   -1.01958
 29 O    -0.00068    0.00862    0.81580
 30 O    -0.00037    0.00448   -1.88033
 31 Ti    0.00206    0.00343    2.34287
 32 Ti   -0.00371   -0.02745   -0.76007
 33 O    -0.78277    0.03184    0.00436
 34 O     0.77939    0.02875   -0.00246
 35 O    -0.01169    0.04070   -1.04700
 36 O    -0.00060   -0.01193    0.68716
 37 Ti   -0.00249    0.06084   -0.96835
 38 Ti    0.00152    0.01511   -1.13896
 39 O     0.01256   -0.00351    0.19176
 40 O     0.00027   -0.00138    0.19037
 41 O    -0.00234   -0.01793    0.94843
 42 O    -0.00313   -0.04150    1.31527
 43 Ti    0.00526   -0.61577   -1.29289
 44 Ti   -0.00057    0.12042   -3.21351
 45 O    -0.89670    1.56415    1.07484
 46 O     0.89796    1.57631    1.07813
 47 O     0.01193   -0.01137    0.86108
 48 O     0.00006   -0.00191    2.00289
 49 Ti   -0.00016    0.00588   -3.10466
 50 Ti    0.00014    0.00286    3.25859
 51 O    -2.37509   -0.00097   -1.01936
 52 O     2.37484   -0.00093   -1.01926
 53 O    -0.00125    0.01270    0.81464
 54 O    -0.00042   -0.00276   -1.88294
 55 Ti    0.00543   -0.00090    2.34226
 56 Ti   -0.00426   -0.04596   -0.75391
 57 O    -0.79021    0.02356    0.01603
 58 O     0.78368    0.02073    0.00155
 59 O    -0.00867    0.04799   -1.07393
 60 O     0.00427    0.03028    0.57455
 61 Ti   -0.00959   -0.05468   -0.97608
 62 Ti   -0.00570    0.05995   -1.03703
 63 O    -0.00247   -0.02881    0.19734
 64 O     0.00873   -0.01183    0.18513
 65 O     0.01127   -0.04936    1.31703
 66 O     0.00051   -0.19380    1.19020
 67 Ti    0.00909    0.76196   -1.22074
 68 Ti    0.02199    1.49633   -1.45510
 69 O    -0.95624   -1.63670    1.04963
 70 O     0.95015   -1.66618    1.06897
 71 O     0.00287   -0.46732    0.20051
 72 N     0.11112   -3.84764   -1.72658
 73 N    -0.18802    1.33632   -0.68557
 74 O     0.12200    2.44025    2.53450

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.160393    0.936490   24.351771    ( 0.0000,  0.0000,  0.0000)
  73 N      3.214974    1.752664   25.106545    ( 0.0000,  0.0000,  0.0000)
  74 O      3.209960    2.799246   25.619975    ( 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  22:20:13  -2.09   +inf  -614.922619    3      1      
iter:   2  22:22:44  -2.74  -3.39  -614.972506    3      1      
iter:   3  22:25:15  -3.12  -3.33  -614.945625    3      1      
iter:   4  22:27:45  -3.27  -3.66  -614.935493    2      1      
iter:   5  22:30:17  -3.25  -3.79  -614.942737    3      1      
iter:   6  22:32:46  -3.97  -3.90  -614.936431    2      1      
iter:   7  22:35:14  -3.83  -4.02  -614.946976    3      1      
iter:   8  22:37:45  -3.77  -3.88  -614.940369    3      1      
iter:   9  22:40:16  -4.53  -4.29  -614.939481    3      1      
iter:  10  22:42:47  -4.64  -4.36  -614.939305    2      1      
iter:  11  22:45:18  -5.32  -4.49  -614.939704    2      1      
iter:  12  22:47:51  -5.42  -4.64  -614.938990    2      1      
iter:  13  22:50:25  -5.57  -4.73  -614.940781    2      1      
iter:  14  22:52:57  -5.63  -4.54  -614.939287    3      1      
iter:  15  22:55:31  -6.16  -4.72  -614.939195    2      1      
iter:  16  22:58:04  -6.46  -4.74  -614.939197    2      1      
iter:  17  23:00:38  -6.14  -4.82  -614.939802    2      1      
iter:  18  23:03:10  -6.54  -4.97  -614.939488    2      1      
iter:  19  23:05:41  -6.81  -5.14  -614.939663    2      1      
iter:  20  23:08:13  -6.66  -5.18  -614.939499    2      1      
iter:  21  23:10:45  -7.05  -5.24  -614.939592    2      1      
iter:  22  23:13:16  -6.75  -5.15  -614.939586    2      1      
iter:  23  23:15:41  -7.21  -5.19  -614.939700    2      1      
iter:  24  23:18:07  -7.49  -5.44  -614.939535    2      1      

Converged after 24 iterations.

Dipole moment: (-48.283706, -52.151636, 0.989305) |e|*Ang

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

Kinetic:       +661.704611
Potential:     -816.710300
External:        +0.000000
XC:            -491.454015
Entropy (-ST):   -0.288394
Local:          +31.664367
--------------------------
Free energy:   -615.083732
Extrapolated:  -614.939535

Fermi level: -5.81247

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.02116    0.19769
  0   295     -5.98768    0.18938
  0   296     -5.68809    0.04973
  0   297     -5.33305    0.00182

  1   294     -6.07324    0.41394
  1   295     -6.02053    0.39511
  1   296     -5.67914    0.09271
  1   297     -5.31984    0.00320



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00158
  1 Ti   -0.00011    0.00553   -3.10512
  2 Ti    0.00011   -0.00186    3.25922
  3 O    -2.37664   -0.00035   -1.02027
  4 O     2.37641   -0.00036   -1.02022
  5 O    -0.00011   -0.00229    0.79120
  6 O    -0.00037    0.00606   -1.88347
  7 Ti    0.00324    0.00345    2.32727
  8 Ti   -0.00193    0.07429   -0.72572
  9 O    -0.73994    0.00307   -0.02749
 10 O     0.73425    0.00985   -0.03868
 11 O    -0.01059    0.03003   -1.06986
 12 O    -0.00190   -0.05590    0.58469
 13 Ti   -0.00102    0.00519   -0.94607
 14 Ti    0.00025   -0.06484   -1.03711
 15 O    -0.02889   -0.02641    0.20742
 16 O     0.03519   -0.01454    0.19535
 17 O     0.00996    0.06251    1.32823
 18 O     0.01156    0.14246    1.20309
 19 Ti    0.00633   -0.06225   -1.03805
 20 Ti   -0.00407   -1.61061   -1.69787
 21 O    -0.26515    0.02370    0.12309
 22 O     0.26076    0.02523    0.07754
 23 O    -0.01467    0.46693    0.29515
 24 O     0.00001    0.00212    2.00329
 25 Ti   -0.00001   -0.01372   -3.09803
 26 Ti    0.00013   -0.00029    3.25593
 27 O    -2.37557    0.00149   -1.01937
 28 O     2.37534    0.00153   -1.01937
 29 O    -0.00068    0.00862    0.81617
 30 O    -0.00037    0.00449   -1.88022
 31 Ti    0.00206    0.00350    2.34241
 32 Ti   -0.00371   -0.02744   -0.76113
 33 O    -0.78291    0.03187    0.00440
 34 O     0.77953    0.02879   -0.00241
 35 O    -0.01168    0.04072   -1.04677
 36 O    -0.00060   -0.01198    0.68795
 37 Ti   -0.00250    0.06162   -0.97023
 38 Ti    0.00152    0.01518   -1.14036
 39 O     0.01265   -0.00356    0.19177
 40 O     0.00018   -0.00142    0.19037
 41 O    -0.00235   -0.01798    0.94871
 42 O    -0.00318   -0.04169    1.31534
 43 Ti    0.00556   -0.61331   -1.29208
 44 Ti   -0.00029    0.12165   -3.20893
 45 O    -0.89785    1.56087    1.07703
 46 O     0.89912    1.57402    1.07959
 47 O     0.01218   -0.01177    0.85975
 48 O     0.00006   -0.00191    2.00334
 49 Ti   -0.00016    0.00588   -3.10457
 50 Ti    0.00014    0.00284    3.25861
 51 O    -2.37508   -0.00097   -1.01915
 52 O     2.37483   -0.00093   -1.01904
 53 O    -0.00125    0.01269    0.81499
 54 O    -0.00042   -0.00278   -1.88283
 55 Ti    0.00543   -0.00094    2.34179
 56 Ti   -0.00426   -0.04601   -0.75495
 57 O    -0.79034    0.02353    0.01608
 58 O     0.78382    0.02071    0.00159
 59 O    -0.00867    0.04796   -1.07374
 60 O     0.00426    0.03038    0.57523
 61 Ti   -0.00959   -0.05493   -0.97764
 62 Ti   -0.00566    0.05986   -1.03860
 63 O    -0.00244   -0.02879    0.19736
 64 O     0.00870   -0.01182    0.18514
 65 O     0.01138   -0.04921    1.31804
 66 O     0.00034   -0.19347    1.19033
 67 Ti    0.00914    0.76109   -1.21954
 68 Ti    0.02029    1.49270   -1.45530
 69 O    -0.95645   -1.63626    1.04916
 70 O     0.95059   -1.66584    1.06836
 71 O     0.00214   -0.46647    0.19954
 72 N     0.03027   -3.60495   -1.55588
 73 N    -0.23728    1.32354   -0.65304
 74 O     0.22274    2.27610    2.35188

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.134580    0.908313   24.363593    ( 0.0000,  0.0000,  0.0000)
  73 N      3.216198    1.737592   25.103120    ( 0.0000,  0.0000,  0.0000)
  74 O      3.231565    2.789038   25.610816    ( 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  23:47:38  -2.09   +inf  -614.950967    3      1      
iter:   2  23:50:11  -2.73  -3.43  -614.993037    3      1      
iter:   3  23:52:43  -3.11  -3.38  -614.970734    3      1      
iter:   4  23:55:14  -3.28  -3.69  -614.963747    2      1      
iter:   5  23:57:45  -3.24  -3.86  -614.967676    3      1      
iter:   6  00:00:17  -3.96  -3.95  -614.963206    2      1      
iter:   7  00:02:48  -3.69  -4.05  -614.970529    3      1      
iter:   8  00:05:18  -3.90  -4.01  -614.966227    3      1      
iter:   9  00:07:49  -4.57  -4.35  -614.965723    3      1      
iter:  10  00:10:19  -4.65  -4.42  -614.965504    2      1      
iter:  11  00:12:51  -5.33  -4.53  -614.965790    2      1      
iter:  12  00:15:22  -5.50  -4.66  -614.965380    2      1      
iter:  13  00:17:53  -5.62  -4.79  -614.967017    2      1      
iter:  14  00:20:25  -5.62  -4.56  -614.965547    3      1      
iter:  15  00:22:57  -5.59  -4.77  -614.965659    2      1      
iter:  16  00:25:30  -6.01  -4.83  -614.965478    2      1      
iter:  17  00:27:58  -5.87  -4.77  -614.965645    2      1      
iter:  18  00:30:31  -6.46  -5.00  -614.966053    2      1      
iter:  19  00:33:04  -6.69  -4.91  -614.965375    2      1      
iter:  20  00:35:37  -6.91  -4.99  -614.965823    2      1      
iter:  21  00:38:10  -6.96  -5.23  -614.965535    2      1      
iter:  22  00:40:42  -7.02  -5.22  -614.965845    2      1      
iter:  23  00:43:09  -7.45  -5.34  -614.965729    2      1      

Converged after 23 iterations.

Dipole moment: (-48.284499, -52.268050, 0.986132) |e|*Ang

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

Kinetic:       +661.244441
Potential:     -816.360193
External:        +0.000000
XC:            -491.364840
Entropy (-ST):   -0.288276
Local:          +31.659001
--------------------------
Free energy:   -615.109867
Extrapolated:  -614.965729

Fermi level: -5.81540

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.02414    0.19771
  0   295     -5.99101    0.18949
  0   296     -5.69080    0.04964
  0   297     -5.33705    0.00184

  1   294     -6.07618    0.41394
  1   295     -6.02369    0.39521
  1   296     -5.68177    0.09250
  1   297     -5.32389    0.00324



Forces in eV/Ang:
  0 O    -0.00005    0.00204    2.00160
  1 Ti   -0.00011    0.00552   -3.10562
  2 Ti    0.00011   -0.00185    3.25882
  3 O    -2.37668   -0.00035   -1.02030
  4 O     2.37645   -0.00036   -1.02024
  5 O    -0.00011   -0.00229    0.79157
  6 O    -0.00037    0.00606   -1.88310
  7 Ti    0.00323    0.00343    2.32704
  8 Ti   -0.00193    0.07428   -0.72663
  9 O    -0.74003    0.00308   -0.02732
 10 O     0.73434    0.00986   -0.03851
 11 O    -0.01059    0.03003   -1.06923
 12 O    -0.00190   -0.05606    0.58585
 13 Ti   -0.00107    0.00484   -0.94724
 14 Ti    0.00029   -0.06490   -1.03784
 15 O    -0.02881   -0.02633    0.20791
 16 O     0.03508   -0.01447    0.19585
 17 O     0.01007    0.06226    1.33084
 18 O     0.01145    0.14211    1.20423
 19 Ti    0.00865   -0.06342   -1.03775
 20 Ti   -0.00616   -1.60816   -1.70889
 21 O    -0.26669    0.02760    0.12912
 22 O     0.26194    0.02754    0.07673
 23 O    -0.01712    0.46591    0.29584
 24 O     0.00001    0.00211    2.00331
 25 Ti   -0.00001   -0.01371   -3.09854
 26 Ti    0.00013   -0.00029    3.25554
 27 O    -2.37560    0.00149   -1.01939
 28 O     2.37537    0.00153   -1.01940
 29 O    -0.00068    0.00862    0.81654
 30 O    -0.00037    0.00448   -1.87984
 31 Ti    0.00205    0.00353    2.34218
 32 Ti   -0.00371   -0.02745   -0.76205
 33 O    -0.78301    0.03187    0.00457
 34 O     0.77963    0.02878   -0.00224
 35 O    -0.01169    0.04071   -1.04626
 36 O    -0.00059   -0.01204    0.68903
 37 Ti   -0.00249    0.06240   -0.97125
 38 Ti    0.00152    0.01519   -1.14109
 39 O     0.01278   -0.00374    0.19219
 40 O     0.00005   -0.00160    0.19078
 41 O    -0.00235   -0.01817    0.94967
 42 O    -0.00324   -0.04211    1.31595
 43 Ti    0.00579   -0.61159   -1.29101
 44 Ti    0.00001    0.12198   -3.20390
 45 O    -0.89939    1.55715    1.07879
 46 O     0.90064    1.57123    1.08078
 47 O     0.01250   -0.01233    0.85804
 48 O     0.00006   -0.00191    2.00336
 49 Ti   -0.00016    0.00588   -3.10506
 50 Ti    0.00014    0.00283    3.25822
 51 O    -2.37512   -0.00097   -1.01917
 52 O     2.37487   -0.00094   -1.01906
 53 O    -0.00125    0.01268    0.81535
 54 O    -0.00042   -0.00277   -1.88246
 55 Ti    0.00543   -0.00094    2.34156
 56 Ti   -0.00426   -0.04601   -0.75583
 57 O    -0.79045    0.02353    0.01624
 58 O     0.78392    0.02070    0.00175
 59 O    -0.00867    0.04800   -1.07317
 60 O     0.00426    0.03062    0.57625
 61 Ti   -0.00958   -0.05523   -0.97840
 62 Ti   -0.00563    0.05992   -1.03944
 63 O    -0.00240   -0.02870    0.19771
 64 O     0.00866   -0.01174    0.18547
 65 O     0.01149   -0.04884    1.31971
 66 O     0.00020   -0.19265    1.19130
 67 Ti    0.00921    0.76063   -1.21845
 68 Ti    0.01861    1.48948   -1.45541
 69 O    -0.95693   -1.63556    1.04857
 70 O     0.95129   -1.66525    1.06760
 71 O     0.00127   -0.46507    0.19857
 72 N    -0.01679   -3.36193   -1.45974
 73 N    -0.20610    1.24924   -0.60617
 74 O     0.23607    2.14180    2.17442

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.107349    0.881553   24.375524    ( 0.0000,  0.0000,  0.0000)
  73 N      3.218133    1.721668   25.100952    ( 0.0000,  0.0000,  0.0000)
  74 O      3.252001    2.779494   25.602259    ( 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  00:55:04  -2.11   +inf  -614.961992    3      1      
iter:   2  00:57:36  -2.74  -3.24  -615.045916    3      1      
iter:   3  01:00:09  -3.13  -3.19  -614.999400    3      1      
iter:   4  01:02:42  -3.35  -3.56  -614.980679    3      1      
iter:   5  01:05:14  -3.27  -3.63  -615.003779    3      1      
iter:   6  01:07:45  -3.87  -3.61  -614.988750    3      1      
iter:   7  01:10:17  -4.07  -4.06  -614.997835    3      1      
iter:   8  01:12:48  -3.85  -3.80  -614.991063    3      1      
iter:   9  01:15:14  -4.50  -4.16  -614.989597    3      1      
iter:  10  01:17:45  -4.73  -4.35  -614.988919    2      1      
iter:  11  01:20:16  -5.17  -4.48  -614.989681    2      1      
iter:  12  01:22:47  -5.24  -4.50  -614.988292    3      1      
iter:  13  01:25:19  -5.28  -4.61  -614.989593    2      1      
iter:  14  01:27:50  -5.82  -4.73  -614.989016    2      1      
iter:  15  01:30:21  -5.84  -4.89  -614.988941    2      1      
iter:  16  01:32:52  -6.57  -5.11  -614.988728    2      1      
iter:  17  01:35:24  -6.46  -5.04  -614.989188    2      1      
iter:  18  01:37:55  -7.13  -5.05  -614.989025    2      1      
iter:  19  01:40:26  -6.89  -5.21  -614.988966    2      1      
iter:  20  01:42:56  -6.84  -5.31  -614.988950    2      1      
iter:  21  01:45:22  -7.47  -5.47  -614.988997    2      1      

Converged after 21 iterations.

Dipole moment: (-48.284944, -52.392345, 0.981650) |e|*Ang

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

Kinetic:       +660.605242
Potential:     -815.875305
External:        +0.000000
XC:            -491.231383
Entropy (-ST):   -0.288318
Local:          +31.656609
--------------------------
Free energy:   -615.133156
Extrapolated:  -614.988997

Fermi level: -5.81961

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.02833    0.19770
  0   295     -5.99554    0.18958
  0   296     -5.69489    0.04959
  0   297     -5.34246    0.00187

  1   294     -6.08032    0.41392
  1   295     -6.02807    0.39529
  1   296     -5.68578    0.09235
  1   297     -5.32934    0.00328



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00172
  1 Ti   -0.00011    0.00552   -3.10593
  2 Ti    0.00011   -0.00186    3.25834
  3 O    -2.37673   -0.00035   -1.02026
  4 O     2.37649   -0.00036   -1.02021
  5 O    -0.00011   -0.00229    0.79200
  6 O    -0.00037    0.00607   -1.88272
  7 Ti    0.00323    0.00346    2.32705
  8 Ti   -0.00193    0.07425   -0.72745
  9 O    -0.74013    0.00309   -0.02708
 10 O     0.73444    0.00987   -0.03828
 11 O    -0.01059    0.03003   -1.06869
 12 O    -0.00191   -0.05617    0.58693
 13 Ti   -0.00111    0.00455   -0.94845
 14 Ti    0.00031   -0.06483   -1.03885
 15 O    -0.02878   -0.02631    0.20823
 16 O     0.03503   -0.01444    0.19622
 17 O     0.01019    0.06197    1.33305
 18 O     0.01135    0.14188    1.20501
 19 Ti    0.01116   -0.06462   -1.03771
 20 Ti   -0.00821   -1.60462   -1.72111
 21 O    -0.26834    0.03066    0.13486
 22 O     0.26300    0.02948    0.07650
 23 O    -0.01882    0.46451    0.29551
 24 O     0.00001    0.00212    2.00341
 25 Ti   -0.00001   -0.01371   -3.09887
 26 Ti    0.00013   -0.00029    3.25504
 27 O    -2.37565    0.00149   -1.01936
 28 O     2.37542    0.00153   -1.01937
 29 O    -0.00068    0.00862    0.81697
 30 O    -0.00037    0.00449   -1.87947
 31 Ti    0.00205    0.00347    2.34217
 32 Ti   -0.00371   -0.02747   -0.76288
 33 O    -0.78310    0.03187    0.00480
 34 O     0.77972    0.02878   -0.00202
 35 O    -0.01169    0.04071   -1.04571
 36 O    -0.00059   -0.01206    0.69008
 37 Ti   -0.00248    0.06324   -0.97212
 38 Ti    0.00151    0.01523   -1.14170
 39 O     0.01287   -0.00383    0.19250
 40 O    -0.00004   -0.00167    0.19109
 41 O    -0.00235   -0.01827    0.95029
 42 O    -0.00330   -0.04234    1.31633
 43 Ti    0.00601   -0.60908   -1.29039
 44 Ti    0.00040    0.12241   -3.19997
 45 O    -0.90035    1.55435    1.07911
 46 O     0.90154    1.56891    1.08088
 47 O     0.01276   -0.01208    0.85562
 48 O     0.00006   -0.00191    2.00347
 49 Ti   -0.00016    0.00589   -3.10539
 50 Ti    0.00014    0.00284    3.25773
 51 O    -2.37516   -0.00097   -1.01914
 52 O     2.37491   -0.00094   -1.01904
 53 O    -0.00125    0.01268    0.81576
 54 O    -0.00042   -0.00278   -1.88209
 55 Ti    0.00543   -0.00092    2.34153
 56 Ti   -0.00426   -0.04597   -0.75662
 57 O    -0.79054    0.02353    0.01646
 58 O     0.78402    0.02070    0.00198
 59 O    -0.00867    0.04801   -1.07264
 60 O     0.00426    0.03077    0.57721
 61 Ti   -0.00958   -0.05568   -0.97907
 62 Ti   -0.00561    0.05985   -1.04040
 63 O    -0.00236   -0.02864    0.19801
 64 O     0.00863   -0.01169    0.18577
 65 O     0.01160   -0.04854    1.32121
 66 O     0.00006   -0.19220    1.19198
 67 Ti    0.00934    0.75944   -1.21718
 68 Ti    0.01698    1.48512   -1.45581
 69 O    -0.95750   -1.63495    1.04798
 70 O     0.95202   -1.66460    1.06689
 71 O     0.00073   -0.46410    0.19758
 72 N    -0.05801   -3.23209   -1.28433
 73 N    -0.29509    1.36952   -0.60040
 74 O     0.36868    1.81694    1.94486

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.081169    0.853902   24.387772    ( 0.0000,  0.0000,  0.0000)
  73 N      3.219992    1.706142   25.097026    ( 0.0000,  0.0000,  0.0000)
  74 O      3.273280    2.766722   25.596340    ( 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  01:57:12  -2.09   +inf  -614.994392    2      1      
iter:   2  01:59:44  -2.72  -3.27  -615.066843    3      1      
iter:   3  02:02:15  -3.09  -3.22  -615.026664    3      1      
iter:   4  02:04:46  -3.25  -3.56  -615.007745    3      1      
iter:   5  02:07:17  -3.25  -3.63  -615.027469    3      1      
iter:   6  02:09:48  -3.92  -3.68  -615.015240    2      1      
iter:   7  02:12:19  -4.05  -4.06  -615.024965    3      1      
iter:   8  02:14:45  -3.78  -3.79  -615.018454    3      1      
iter:   9  02:17:16  -4.49  -4.15  -615.017130    3      1      
iter:  10  02:19:47  -4.66  -4.35  -615.016407    2      1      
iter:  11  02:22:18  -5.17  -4.48  -615.017256    2      1      
iter:  12  02:24:49  -5.28  -4.49  -615.015824    3      1      
iter:  13  02:27:20  -5.23  -4.62  -615.017775    2      1      
iter:  14  02:29:51  -5.55  -4.52  -615.016369    3      1      
iter:  15  02:32:22  -5.86  -4.79  -615.016758    2      1      
iter:  16  02:34:54  -6.25  -5.07  -615.016759    2      1      
iter:  17  02:37:25  -6.43  -5.12  -615.016460    2      1      
iter:  18  02:39:56  -7.27  -5.26  -615.016601    2      1      
iter:  19  02:42:26  -7.28  -5.32  -615.016556    2      1      
iter:  20  02:44:58  -7.42  -5.41  -615.016687    2      1      

Converged after 20 iterations.

Dipole moment: (-48.285539, -52.533091, 0.977913) |e|*Ang

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

Kinetic:       +659.985546
Potential:     -815.411435
External:        +0.000000
XC:            -491.104299
Entropy (-ST):   -0.287960
Local:          +31.657482
--------------------------
Free energy:   -615.160667
Extrapolated:  -615.016687

Fermi level: -5.82284

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.03177    0.19775
  0   295     -5.99912    0.18968
  0   296     -5.69782    0.04948
  0   297     -5.34642    0.00188

  1   294     -6.08376    0.41398
  1   295     -6.03158    0.39541
  1   296     -5.68860    0.09205
  1   297     -5.33334    0.00330



Forces in eV/Ang:
  0 O    -0.00005    0.00204    2.00240
  1 Ti   -0.00011    0.00552   -3.10587
  2 Ti    0.00011   -0.00187    3.25829
  3 O    -2.37682   -0.00035   -1.02010
  4 O     2.37659   -0.00036   -1.02005
  5 O    -0.00011   -0.00229    0.79219
  6 O    -0.00037    0.00606   -1.88260
  7 Ti    0.00323    0.00348    2.32679
  8 Ti   -0.00193    0.07422   -0.72820
  9 O    -0.74023    0.00310   -0.02700
 10 O     0.73454    0.00988   -0.03819
 11 O    -0.01059    0.03003   -1.06828
 12 O    -0.00191   -0.05632    0.58791
 13 Ti   -0.00116    0.00428   -0.94977
 14 Ti    0.00034   -0.06464   -1.04006
 15 O    -0.02868   -0.02628    0.20850
 16 O     0.03491   -0.01441    0.19652
 17 O     0.01028    0.06170    1.33543
 18 O     0.01127    0.14163    1.20561
 19 Ti    0.01349   -0.06633   -1.03861
 20 Ti   -0.01009   -1.60097   -1.73431
 21 O    -0.26971    0.03357    0.13992
 22 O     0.26398    0.03136    0.07591
 23 O    -0.02055    0.46334    0.29479
 24 O     0.00001    0.00211    2.00410
 25 Ti   -0.00001   -0.01372   -3.09882
 26 Ti    0.00013   -0.00030    3.25496
 27 O    -2.37574    0.00149   -1.01920
 28 O     2.37552    0.00152   -1.01921
 29 O    -0.00068    0.00861    0.81716
 30 O    -0.00037    0.00448   -1.87935
 31 Ti    0.00205    0.00341    2.34191
 32 Ti   -0.00370   -0.02747   -0.76362
 33 O    -0.78320    0.03185    0.00488
 34 O     0.77982    0.02876   -0.00193
 35 O    -0.01169    0.04071   -1.04534
 36 O    -0.00059   -0.01210    0.69105
 37 Ti   -0.00248    0.06403   -0.97308
 38 Ti    0.00151    0.01540   -1.14217
 39 O     0.01297   -0.00394    0.19280
 40 O    -0.00013   -0.00178    0.19138
 41 O    -0.00236   -0.01833    0.95160
 42 O    -0.00335   -0.04255    1.31692
 43 Ti    0.00613   -0.60593   -1.29060
 44 Ti    0.00088    0.12357   -3.19617
 45 O    -0.90102    1.55151    1.07940
 46 O     0.90220    1.56661    1.08101
 47 O     0.01300   -0.01212    0.85384
 48 O     0.00006   -0.00192    2.00414
 49 Ti   -0.00016    0.00589   -3.10535
 50 Ti    0.00014    0.00286    3.25767
 51 O    -2.37526   -0.00097   -1.01899
 52 O     2.37501   -0.00094   -1.01888
 53 O    -0.00125    0.01269    0.81594
 54 O    -0.00042   -0.00277   -1.88196
 55 Ti    0.00543   -0.00087    2.34130
 56 Ti   -0.00425   -0.04594   -0.75732
 57 O    -0.79064    0.02353    0.01656
 58 O     0.78412    0.02070    0.00208
 59 O    -0.00868    0.04803   -1.07224
 60 O     0.00426    0.03099    0.57810
 61 Ti   -0.00958   -0.05610   -0.97965
 62 Ti   -0.00558    0.05949   -1.04138
 63 O    -0.00234   -0.02857    0.19834
 64 O     0.00861   -0.01162    0.18609
 65 O     0.01169   -0.04835    1.32264
 66 O    -0.00005   -0.19177    1.19263
 67 Ti    0.00948    0.75802   -1.21677
 68 Ti    0.01543    1.48045   -1.45700
 69 O    -0.95791   -1.63428    1.04732
 70 O     0.95260   -1.66393    1.06610
 71 O     0.00015   -0.46307    0.19630
 72 N    -0.03830   -2.97697   -1.08322
 73 N    -0.30016    1.36438   -0.56821
 74 O     0.41315    1.68434    1.75791

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.054292    0.827682   24.401561    ( 0.0000,  0.0000,  0.0000)
  73 N      3.221587    1.691632   25.093221    ( 0.0000,  0.0000,  0.0000)
  74 O      3.293975    2.754686   25.591903    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:59:10  -2.11   +inf  -615.010963    3      1      
iter:   2  03:01:42  -2.71  -3.14  -615.128554    3      1      
iter:   3  03:04:13  -3.09  -3.09  -615.061553    3      1      
iter:   4  03:06:44  -3.32  -3.48  -615.032519    3      1      
iter:   5  03:09:15  -3.25  -3.52  -615.066166    3      1      
iter:   6  03:11:47  -3.91  -3.51  -615.047777    3      1      
iter:   7  03:14:18  -4.09  -3.92  -615.055659    3      1      
iter:   8  03:16:50  -3.82  -3.73  -615.048736    3      1      
iter:   9  03:19:21  -4.47  -4.03  -615.046071    3      1      
iter:  10  03:21:52  -4.67  -4.24  -615.044635    2      1      
iter:  11  03:24:24  -5.12  -4.44  -615.045242    2      1      
iter:  12  03:26:55  -5.25  -4.49  -615.044616    3      1      
iter:  13  03:29:27  -5.64  -4.56  -615.044639    2      1      
iter:  14  03:31:58  -5.81  -4.63  -615.044432    2      1      
iter:  15  03:34:29  -6.13  -4.84  -615.045495    2      1      
iter:  16  03:37:01  -6.46  -4.77  -615.044493    2      1      
iter:  17  03:39:32  -6.47  -5.03  -615.044696    2      1      
iter:  18  03:42:04  -6.80  -5.19  -615.044593    2      1      
iter:  19  03:44:30  -7.12  -5.28  -615.044575    2      1      
iter:  20  03:46:56  -7.15  -5.38  -615.044595    2      1      
iter:  21  03:49:16  -7.57  -5.54  -615.044669    2      1      

Converged after 21 iterations.

Dipole moment: (-48.286207, -52.679587, 0.973238) |e|*Ang

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

Kinetic:       +659.315056
Potential:     -814.912774
External:        +0.000000
XC:            -490.963368
Entropy (-ST):   -0.288129
Local:          +31.660481
--------------------------
Free energy:   -615.188733
Extrapolated:  -615.044669

Fermi level: -5.82727

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.03611    0.19773
  0   295     -6.00375    0.18974
  0   296     -5.70227    0.04949
  0   297     -5.35192    0.00190

  1   294     -6.08807    0.41394
  1   295     -6.03606    0.39543
  1   296     -5.69290    0.09196
  1   297     -5.33889    0.00334



Forces in eV/Ang:
  0 O    -0.00005    0.00204    2.00244
  1 Ti   -0.00011    0.00551   -3.10596
  2 Ti    0.00011   -0.00186    3.25812
  3 O    -2.37687   -0.00035   -1.01999
  4 O     2.37664   -0.00036   -1.01994
  5 O    -0.00011   -0.00229    0.79271
  6 O    -0.00037    0.00607   -1.88226
  7 Ti    0.00323    0.00346    2.32652
  8 Ti   -0.00193    0.07423   -0.72908
  9 O    -0.74031    0.00310   -0.02684
 10 O     0.73463    0.00988   -0.03803
 11 O    -0.01059    0.03003   -1.06780
 12 O    -0.00191   -0.05646    0.58891
 13 Ti   -0.00120    0.00403   -0.95148
 14 Ti    0.00036   -0.06455   -1.04145
 15 O    -0.02860   -0.02625    0.20864
 16 O     0.03482   -0.01438    0.19668
 17 O     0.01036    0.06136    1.33744
 18 O     0.01117    0.14133    1.20595
 19 Ti    0.01519   -0.06718   -1.03849
 20 Ti   -0.01150   -1.59721   -1.74412
 21 O    -0.27138    0.03651    0.14585
 22 O     0.26546    0.03335    0.07610
 23 O    -0.02258    0.46226    0.29449
 24 O     0.00001    0.00211    2.00412
 25 Ti   -0.00001   -0.01372   -3.09890
 26 Ti    0.00013   -0.00030    3.25480
 27 O    -2.37579    0.00149   -1.01909
 28 O     2.37556    0.00153   -1.01909
 29 O    -0.00068    0.00861    0.81766
 30 O    -0.00037    0.00448   -1.87901
 31 Ti    0.00205    0.00345    2.34166
 32 Ti   -0.00370   -0.02746   -0.76447
 33 O    -0.78328    0.03185    0.00505
 34 O     0.77990    0.02877   -0.00176
 35 O    -0.01169    0.04071   -1.04487
 36 O    -0.00059   -0.01215    0.69199
 37 Ti   -0.00247    0.06473   -0.97463
 38 Ti    0.00150    0.01549   -1.14325
 39 O     0.01309   -0.00406    0.19288
 40 O    -0.00026   -0.00189    0.19145
 41 O    -0.00237   -0.01835    0.95152
 42 O    -0.00338   -0.04271    1.31717
 43 Ti    0.00611   -0.60381   -1.28937
 44 Ti    0.00127    0.12325   -3.19338
 45 O    -0.90206    1.54866    1.08022
 46 O     0.90327    1.56443    1.08178
 47 O     0.01335   -0.01216    0.85206
 48 O     0.00006   -0.00191    2.00418
 49 Ti   -0.00016    0.00590   -3.10543
 50 Ti    0.00014    0.00285    3.25750
 51 O    -2.37531   -0.00097   -1.01887
 52 O     2.37506   -0.00094   -1.01876
 53 O    -0.00125    0.01269    0.81644
 54 O    -0.00042   -0.00278   -1.88163
 55 Ti    0.00543   -0.00090    2.34105
 56 Ti   -0.00425   -0.04597   -0.75816
 57 O    -0.79073    0.02353    0.01673
 58 O     0.78420    0.02070    0.00225
 59 O    -0.00868    0.04804   -1.07178
 60 O     0.00425    0.03116    0.57899
 61 Ti   -0.00958   -0.05645   -0.98095
 62 Ti   -0.00555    0.05934   -1.04277
 63 O    -0.00228   -0.02849    0.19844
 64 O     0.00855   -0.01155    0.18618
 65 O     0.01177   -0.04811    1.32412
 66 O    -0.00016   -0.19129    1.19307
 67 Ti    0.00956    0.75679   -1.21586
 68 Ti    0.01410    1.47654   -1.45807
 69 O    -0.95836   -1.63360    1.04686
 70 O     0.95322   -1.66339    1.06545
 71 O    -0.00075   -0.46210    0.19529
 72 N    -0.01166   -2.77843   -0.91442
 73 N    -0.35668    1.30839   -0.58277
 74 O     0.46206    1.40102    1.53169

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.028349    0.800444   24.415166    ( 0.0000,  0.0000,  0.0000)
  73 N      3.223009    1.675266   25.089199    ( 0.0000,  0.0000,  0.0000)
  74 O      3.315202    2.740198   25.589063    ( 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  04:01:12  -2.09   +inf  -615.041052    3      1      
iter:   2  04:03:43  -2.69  -3.13  -615.159384    3      1      
iter:   3  04:06:14  -3.08  -3.08  -615.091977    3      1      
iter:   4  04:08:45  -3.30  -3.45  -615.061281    3      1      
iter:   5  04:11:16  -3.25  -3.49  -615.101051    3      1      
iter:   6  04:13:48  -3.88  -3.44  -615.078850    3      1      
iter:   7  04:16:18  -4.06  -3.83  -615.085997    3      1      
iter:   8  04:18:50  -3.78  -3.69  -615.078411    3      1      
iter:   9  04:21:22  -4.45  -3.97  -615.075235    3      1      
iter:  10  04:23:54  -4.68  -4.19  -615.073650    2      1      
iter:  11  04:26:27  -5.03  -4.39  -615.074212    2      1      
iter:  12  04:28:58  -5.22  -4.46  -615.073687    3      1      
iter:  13  04:31:30  -5.48  -4.51  -615.073465    2      1      
iter:  14  04:34:03  -5.76  -4.57  -615.073928    2      1      
iter:  15  04:36:35  -5.94  -4.75  -615.072872    2      1      
iter:  16  04:39:02  -6.23  -4.80  -615.073897    2      1      
iter:  17  04:41:35  -6.66  -4.88  -615.073608    2      1      
iter:  18  04:44:07  -6.73  -5.00  -615.073762    2      1      
iter:  19  04:46:39  -7.00  -5.24  -615.073472    2      1      
iter:  20  04:49:06  -7.21  -5.32  -615.073629    2      1      
iter:  21  04:51:32  -7.77  -5.51  -615.073633    1      1      

Converged after 21 iterations.

Dipole moment: (-48.287046, -52.848171, 0.967826) |e|*Ang

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

Kinetic:       +658.550101
Potential:     -814.339261
External:        +0.000000
XC:            -490.800880
Entropy (-ST):   -0.288078
Local:          +31.660446
--------------------------
Free energy:   -615.217672
Extrapolated:  -615.073633

Fermi level: -5.83226

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.04114    0.19773
  0   295     -6.00901    0.18981
  0   296     -5.70718    0.04946
  0   297     -5.35777    0.00192

  1   294     -6.09306    0.41395
  1   295     -6.04121    0.39550
  1   296     -5.69765    0.09178
  1   297     -5.34480    0.00337



Forces in eV/Ang:
  0 O    -0.00005    0.00204    2.00268
  1 Ti   -0.00011    0.00551   -3.10617
  2 Ti    0.00011   -0.00186    3.25778
  3 O    -2.37692   -0.00035   -1.01992
  4 O     2.37669   -0.00036   -1.01987
  5 O    -0.00011   -0.00228    0.79309
  6 O    -0.00037    0.00608   -1.88207
  7 Ti    0.00323    0.00346    2.32644
  8 Ti   -0.00193    0.07423   -0.72977
  9 O    -0.74041    0.00310   -0.02672
 10 O     0.73472    0.00988   -0.03791
 11 O    -0.01059    0.03003   -1.06748
 12 O    -0.00191   -0.05656    0.58972
 13 Ti   -0.00124    0.00380   -0.95274
 14 Ti    0.00038   -0.06452   -1.04228
 15 O    -0.02852   -0.02624    0.20883
 16 O     0.03472   -0.01437    0.19689
 17 O     0.01043    0.06104    1.33935
 18 O     0.01110    0.14098    1.20638
 19 Ti    0.01688   -0.06771   -1.03819
 20 Ti   -0.01281   -1.59322   -1.75382
 21 O    -0.27315    0.03920    0.15157
 22 O     0.26702    0.03537    0.07676
 23 O    -0.02421    0.46083    0.29413
 24 O     0.00001    0.00211    2.00437
 25 Ti   -0.00001   -0.01372   -3.09911
 26 Ti    0.00013   -0.00030    3.25447
 27 O    -2.37584    0.00149   -1.01902
 28 O     2.37561    0.00153   -1.01902
 29 O    -0.00068    0.00861    0.81807
 30 O    -0.00037    0.00449   -1.87881
 31 Ti    0.00205    0.00345    2.34158
 32 Ti   -0.00370   -0.02747   -0.76515
 33 O    -0.78338    0.03186    0.00518
 34 O     0.78000    0.02878   -0.00164
 35 O    -0.01168    0.04071   -1.04456
 36 O    -0.00059   -0.01218    0.69276
 37 Ti   -0.00246    0.06552   -0.97561
 38 Ti    0.00150    0.01549   -1.14389
 39 O     0.01323   -0.00416    0.19301
 40 O    -0.00039   -0.00198    0.19157
 41 O    -0.00238   -0.01841    0.95196
 42 O    -0.00342   -0.04285    1.31726
 43 Ti    0.00604   -0.60223   -1.28811
 44 Ti    0.00175    0.12269   -3.18944
 45 O    -0.90308    1.54609    1.08036
 46 O     0.90430    1.56231    1.08208
 47 O     0.01367   -0.01198    0.85024
 48 O     0.00006   -0.00192    2.00443
 49 Ti   -0.00016    0.00590   -3.10563
 50 Ti    0.00014    0.00285    3.25717
 51 O    -2.37536   -0.00097   -1.01880
 52 O     2.37511   -0.00094   -1.01869
 53 O    -0.00125    0.01268    0.81683
 54 O    -0.00042   -0.00279   -1.88143
 55 Ti    0.00543   -0.00090    2.34095
 56 Ti   -0.00425   -0.04597   -0.75882
 57 O    -0.79081    0.02352    0.01685
 58 O     0.78429    0.02069    0.00237
 59 O    -0.00868    0.04804   -1.07146
 60 O     0.00425    0.03129    0.57970
 61 Ti   -0.00957   -0.05690   -0.98178
 62 Ti   -0.00553    0.05931   -1.04367
 63 O    -0.00219   -0.02841    0.19855
 64 O     0.00847   -0.01148    0.18628
 65 O     0.01185   -0.04780    1.32546
 66 O    -0.00024   -0.19079    1.19346
 67 Ti    0.00966    0.75579   -1.21483
 68 Ti    0.01285    1.47264   -1.45893
 69 O    -0.95883   -1.63288    1.04631
 70 O     0.95384   -1.66275    1.06472
 71 O    -0.00153   -0.46107    0.19458
 72 N    -0.01126   -2.50065   -0.73819
 73 N    -0.39681    1.34207   -0.49701
 74 O     0.48179    1.11627    1.31621

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.001968    0.774448   24.430273    ( 0.0000,  0.0000,  0.0000)
  73 N      3.223992    1.659205   25.085753    ( 0.0000,  0.0000,  0.0000)
  74 O      3.335721    2.724194   25.587741    ( 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  05:00:49  -2.09   +inf  -615.070485    3      1      
iter:   2  05:03:21  -2.69  -3.20  -615.165608    3      1      
iter:   3  05:05:54  -3.06  -3.15  -615.111843    3      1      
iter:   4  05:08:27  -3.28  -3.52  -615.089925    3      1      
iter:   5  05:11:00  -3.24  -3.59  -615.118843    3      1      
iter:   6  05:13:33  -3.91  -3.52  -615.099854    3      1      
iter:   7  05:16:05  -4.09  -3.98  -615.107093    3      1      
iter:   8  05:18:38  -3.79  -3.77  -615.100847    3      1      
iter:   9  05:21:10  -4.45  -4.08  -615.099528    3      1      
iter:  10  05:23:43  -4.62  -4.28  -615.097949    3      1      
iter:  11  05:26:14  -5.21  -4.46  -615.098731    2      1      
iter:  12  05:28:45  -5.31  -4.52  -615.097657    2      1      
iter:  13  05:31:14  -5.27  -4.58  -615.099268    2      1      
iter:  14  05:33:42  -5.44  -4.53  -615.098289    2      1      
iter:  15  05:36:13  -6.08  -4.80  -615.098115    2      1      
iter:  16  05:38:45  -5.78  -4.81  -615.098205    2      1      
iter:  17  05:41:16  -6.10  -4.97  -615.098309    2      1      
iter:  18  05:43:47  -6.59  -5.09  -615.098209    2      1      
iter:  19  05:46:20  -6.88  -5.22  -615.098404    2      1      
iter:  20  05:48:51  -7.03  -5.31  -615.098292    2      1      
iter:  21  05:51:18  -7.56  -5.43  -615.098316    2      1      

Converged after 21 iterations.

Dipole moment: (-48.287827, -53.025768, 0.963126) |e|*Ang

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

Kinetic:       +657.923730
Potential:     -813.865133
External:        +0.000000
XC:            -490.670484
Entropy (-ST):   -0.287998
Local:          +31.657570
--------------------------
Free energy:   -615.242315
Extrapolated:  -615.098316

Fermi level: -5.83662

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.04552    0.19774
  0   295     -6.01368    0.18990
  0   296     -5.71147    0.04943
  0   297     -5.36277    0.00193

  1   294     -6.09741    0.41394
  1   295     -6.04575    0.39558
  1   296     -5.70179    0.09162
  1   297     -5.34984    0.00339



Forces in eV/Ang:
  0 O    -0.00005    0.00204    2.00273
  1 Ti   -0.00011    0.00551   -3.10669
  2 Ti    0.00011   -0.00186    3.25728
  3 O    -2.37685   -0.00035   -1.01998
  4 O     2.37661   -0.00036   -1.01993
  5 O    -0.00012   -0.00228    0.79322
  6 O    -0.00037    0.00608   -1.88185
  7 Ti    0.00323    0.00346    2.32611
  8 Ti   -0.00193    0.07421   -0.73069
  9 O    -0.74048    0.00311   -0.02668
 10 O     0.73479    0.00989   -0.03787
 11 O    -0.01060    0.03003   -1.06719
 12 O    -0.00192   -0.05673    0.59046
 13 Ti   -0.00127    0.00356   -0.95375
 14 Ti    0.00040   -0.06452   -1.04272
 15 O    -0.02843   -0.02621    0.20918
 16 O     0.03462   -0.01434    0.19726
 17 O     0.01051    0.06073    1.34116
 18 O     0.01104    0.14064    1.20703
 19 Ti    0.01870   -0.06808   -1.03774
 20 Ti   -0.01412   -1.58935   -1.76397
 21 O    -0.27485    0.04181    0.15718
 22 O     0.26864    0.03748    0.07781
 23 O    -0.02565    0.45963    0.29374
 24 O     0.00001    0.00211    2.00442
 25 Ti   -0.00001   -0.01371   -3.09963
 26 Ti    0.00013   -0.00029    3.25396
 27 O    -2.37577    0.00149   -1.01908
 28 O     2.37554    0.00153   -1.01908
 29 O    -0.00068    0.00861    0.81819
 30 O    -0.00037    0.00449   -1.87858
 31 Ti    0.00205    0.00344    2.34122
 32 Ti   -0.00370   -0.02748   -0.76607
 33 O    -0.78345    0.03186    0.00519
 34 O     0.78007    0.02877   -0.00162
 35 O    -0.01169    0.04071   -1.04432
 36 O    -0.00059   -0.01220    0.69339
 37 Ti   -0.00246    0.06632   -0.97623
 38 Ti    0.00149    0.01547   -1.14420
 39 O     0.01330   -0.00429    0.19333
 40 O    -0.00046   -0.00211    0.19188
 41 O    -0.00239   -0.01848    0.95258
 42 O    -0.00346   -0.04297    1.31732
 43 Ti    0.00595   -0.60128   -1.28687
 44 Ti    0.00228    0.12265   -3.18615
 45 O    -0.90400    1.54352    1.08098
 46 O     0.90524    1.56013    1.08294
 47 O     0.01397   -0.01201    0.84914
 48 O     0.00006   -0.00192    2.00447
 49 Ti   -0.00016    0.00589   -3.10616
 50 Ti    0.00014    0.00284    3.25667
 51 O    -2.37528   -0.00097   -1.01886
 52 O     2.37503   -0.00094   -1.01875
 53 O    -0.00125    0.01269    0.81694
 54 O    -0.00042   -0.00279   -1.88121
 55 Ti    0.00543   -0.00090    2.34058
 56 Ti   -0.00425   -0.04594   -0.75972
 57 O    -0.79088    0.02352    0.01686
 58 O     0.78436    0.02069    0.00238
 59 O    -0.00868    0.04806   -1.07117
 60 O     0.00425    0.03150    0.58034
 61 Ti   -0.00957   -0.05738   -0.98227
 62 Ti   -0.00551    0.05934   -1.04419
 63 O    -0.00217   -0.02832    0.19883
 64 O     0.00844   -0.01140    0.18655
 65 O     0.01193   -0.04747    1.32676
 66 O    -0.00033   -0.19030    1.19397
 67 Ti    0.00979    0.75524   -1.21375
 68 Ti    0.01159    1.46896   -1.45962
 69 O    -0.95917   -1.63202    1.04601
 70 O     0.95432   -1.66196    1.06425
 71 O    -0.00223   -0.46001    0.19398
 72 N     0.03125   -2.31206   -0.56662
 73 N    -0.42851    1.35302   -0.43334
 74 O     0.54428    0.90364    1.13014

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.976373    0.748252   24.446355    ( 0.0000,  0.0000,  0.0000)
  73 N      3.224758    1.642827   25.082131    ( 0.0000,  0.0000,  0.0000)
  74 O      3.356651    2.706535   25.589168    ( 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  06:04:15  -2.08   +inf  -615.090028    2      1      
iter:   2  06:06:45  -2.68  -3.13  -615.205626    3      1      
iter:   3  06:09:16  -3.05  -3.09  -615.139902    3      1      
iter:   4  06:11:47  -3.27  -3.45  -615.112412    3      1      
iter:   5  06:14:20  -3.23  -3.53  -615.151181    3      1      
iter:   6  06:16:51  -3.87  -3.42  -615.127965    3      1      
iter:   7  06:19:22  -4.06  -3.81  -615.134480    3      1      
iter:   8  06:21:53  -3.77  -3.68  -615.126494    3      1      
iter:   9  06:24:24  -4.42  -3.98  -615.123919    3      1      
iter:  10  06:26:57  -4.62  -4.20  -615.122037    3      1      
iter:  11  06:29:23  -5.10  -4.41  -615.122923    2      1      
iter:  12  06:31:56  -5.21  -4.42  -615.121681    3      1      
iter:  13  06:34:27  -5.39  -4.57  -615.122311    2      1      
iter:  14  06:37:00  -5.70  -4.68  -615.121984    2      1      
iter:  15  06:39:32  -6.12  -4.74  -615.122636    2      1      
iter:  16  06:42:05  -6.22  -4.82  -615.122067    2      1      
iter:  17  06:44:37  -6.51  -5.01  -615.121964    2      1      
iter:  18  06:47:09  -6.59  -5.12  -615.122252    2      1      
iter:  19  06:49:40  -7.00  -5.32  -615.122204    2      1      
iter:  20  06:52:06  -7.34  -5.38  -615.122152    2      1      
iter:  21  06:54:33  -7.70  -5.58  -615.122098    2      1      

Converged after 21 iterations.

Dipole moment: (-48.288781, -53.221299, 0.957507) |e|*Ang

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

Kinetic:       +657.235948
Potential:     -813.342730
External:        +0.000000
XC:            -490.526901
Entropy (-ST):   -0.288247
Local:          +31.655708
--------------------------
Free energy:   -615.266222
Extrapolated:  -615.122098

Fermi level: -5.84196

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.05072    0.19771
  0   295     -6.01915    0.18993
  0   296     -5.71697    0.04949
  0   297     -5.36887    0.00194

  1   294     -6.10258    0.41389
  1   295     -6.05109    0.39558
  1   296     -5.70711    0.09160
  1   297     -5.35600    0.00342



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00256
  1 Ti   -0.00011    0.00551   -3.10689
  2 Ti    0.00011   -0.00186    3.25705
  3 O    -2.37687   -0.00035   -1.01993
  4 O     2.37664   -0.00036   -1.01987
  5 O    -0.00012   -0.00228    0.79356
  6 O    -0.00037    0.00608   -1.88156
  7 Ti    0.00323    0.00345    2.32586
  8 Ti   -0.00192    0.07423   -0.73135
  9 O    -0.74056    0.00311   -0.02654
 10 O     0.73488    0.00989   -0.03773
 11 O    -0.01060    0.03003   -1.06687
 12 O    -0.00192   -0.05683    0.59115
 13 Ti   -0.00131    0.00338   -0.95507
 14 Ti    0.00042   -0.06446   -1.04371
 15 O    -0.02834   -0.02620    0.20930
 16 O     0.03452   -0.01433    0.19739
 17 O     0.01056    0.06042    1.34307
 18 O     0.01099    0.14031    1.20722
 19 Ti    0.02018   -0.06836   -1.03724
 20 Ti   -0.01522   -1.58572   -1.77245
 21 O    -0.27661    0.04404    0.16253
 22 O     0.27042    0.03934    0.07909
 23 O    -0.02709    0.45841    0.29295
 24 O     0.00001    0.00211    2.00424
 25 Ti   -0.00001   -0.01371   -3.09983
 26 Ti    0.00013   -0.00029    3.25374
 27 O    -2.37580    0.00150   -1.01902
 28 O     2.37557    0.00153   -1.01902
 29 O    -0.00068    0.00861    0.81852
 30 O    -0.00037    0.00449   -1.87830
 31 Ti    0.00205    0.00348    2.34099
 32 Ti   -0.00370   -0.02747   -0.76671
 33 O    -0.78353    0.03187    0.00535
 34 O     0.78015    0.02878   -0.00146
 35 O    -0.01169    0.04071   -1.04399
 36 O    -0.00058   -0.01223    0.69402
 37 Ti   -0.00245    0.06692   -0.97742
 38 Ti    0.00148    0.01552   -1.14498
 39 O     0.01345   -0.00438    0.19337
 40 O    -0.00060   -0.00219    0.19191
 41 O    -0.00240   -0.01852    0.95212
 42 O    -0.00349   -0.04309    1.31733
 43 Ti    0.00583   -0.60012   -1.28565
 44 Ti    0.00274    0.12231   -3.18521
 45 O    -0.90476    1.54125    1.08093
 46 O     0.90605    1.55818    1.08321
 47 O     0.01428   -0.01174    0.84752
 48 O     0.00006   -0.00191    2.00431
 49 Ti   -0.00016    0.00589   -3.10634
 50 Ti    0.00014    0.00284    3.25644
 51 O    -2.37531   -0.00097   -1.01880
 52 O     2.37506   -0.00094   -1.01869
 53 O    -0.00125    0.01268    0.81727
 54 O    -0.00042   -0.00280   -1.88093
 55 Ti    0.00543   -0.00092    2.34037
 56 Ti   -0.00425   -0.04597   -0.76035
 57 O    -0.79096    0.02351    0.01702
 58 O     0.78444    0.02068    0.00254
 59 O    -0.00868    0.04806   -1.07086
 60 O     0.00425    0.03162    0.58095
 61 Ti   -0.00956   -0.05771   -0.98332
 62 Ti   -0.00549    0.05924   -1.04524
 63 O    -0.00207   -0.02824    0.19887
 64 O     0.00835   -0.01133    0.18659
 65 O     0.01199   -0.04723    1.32803
 66 O    -0.00039   -0.18984    1.19423
 67 Ti    0.00991    0.75440   -1.21288
 68 Ti    0.01047    1.46560   -1.46061
 69 O    -0.95955   -1.63123    1.04562
 70 O     0.95484   -1.66127    1.06368
 71 O    -0.00302   -0.45927    0.19318
 72 N     0.01508   -1.95827   -0.45706
 73 N    -0.48807    1.31145   -0.31448
 74 O     0.52055    0.69316    0.89807

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.949527    0.724176   24.463666    ( 0.0000,  0.0000,  0.0000)
  73 N      3.223912    1.626461   25.079730    ( 0.0000,  0.0000,  0.0000)
  74 O      3.376669    2.688063   25.592473    ( 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  07:00:54  -2.09   +inf  -615.115343    3      1      
iter:   2  07:03:28  -2.70  -3.26  -615.192715    3      1      
iter:   3  07:06:01  -3.07  -3.20  -615.150187    3      1      
iter:   4  07:08:32  -3.29  -3.55  -615.137254    3      1      
iter:   5  07:11:05  -3.26  -3.70  -615.155807    3      1      
iter:   6  07:13:36  -3.88  -3.58  -615.141559    2      1      
iter:   7  07:16:08  -4.02  -3.98  -615.149271    3      1      
iter:   8  07:18:36  -3.79  -3.75  -615.141321    3      1      
iter:   9  07:21:07  -4.42  -4.14  -615.140561    3      1      
iter:  10  07:23:40  -4.61  -4.36  -615.139657    2      1      
iter:  11  07:26:12  -5.16  -4.47  -615.140282    2      1      
iter:  12  07:28:43  -5.30  -4.54  -615.139474    2      1      
iter:  13  07:31:14  -5.26  -4.60  -615.140797    2      1      
iter:  14  07:33:45  -5.47  -4.59  -615.139874    2      1      
iter:  15  07:36:16  -6.04  -4.71  -615.139782    2      1      
iter:  16  07:38:47  -5.70  -4.70  -615.139711    2      1      
iter:  17  07:41:20  -5.84  -4.91  -615.140307    2      1      
iter:  18  07:43:52  -6.60  -4.95  -615.139854    2      1      
iter:  19  07:46:24  -6.89  -5.11  -615.140089    2      1      
iter:  20  07:48:56  -6.68  -5.15  -615.140031    2      1      
iter:  21  07:51:24  -7.12  -5.43  -615.139969    2      1      
iter:  22  07:53:49  -7.64  -5.58  -615.139964    1      1      

Converged after 22 iterations.

Dipole moment: (-48.289985, -53.419252, 0.951619) |e|*Ang

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

Kinetic:       +656.673142
Potential:     -812.914243
External:        +0.000000
XC:            -490.408337
Entropy (-ST):   -0.288086
Local:          +31.653517
--------------------------
Free energy:   -615.284007
Extrapolated:  -615.139964

Fermi level: -5.84734

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.05618    0.19773
  0   295     -6.02478    0.19000
  0   296     -5.72227    0.04946
  0   297     -5.37466    0.00195

  1   294     -6.10802    0.41391
  1   295     -6.05663    0.39565
  1   296     -5.71224    0.09143
  1   297     -5.36184    0.00343



Forces in eV/Ang:
  0 O    -0.00005    0.00204    2.00294
  1 Ti   -0.00011    0.00551   -3.10714
  2 Ti    0.00011   -0.00186    3.25672
  3 O    -2.37685   -0.00035   -1.01988
  4 O     2.37662   -0.00036   -1.01983
  5 O    -0.00012   -0.00228    0.79369
  6 O    -0.00037    0.00607   -1.88141
  7 Ti    0.00323    0.00345    2.32554
  8 Ti   -0.00192    0.07421   -0.73215
  9 O    -0.74061    0.00311   -0.02652
 10 O     0.73493    0.00989   -0.03771
 11 O    -0.01060    0.03002   -1.06660
 12 O    -0.00192   -0.05699    0.59185
 13 Ti   -0.00133    0.00319   -0.95619
 14 Ti    0.00043   -0.06433   -1.04433
 15 O    -0.02822   -0.02618    0.20948
 16 O     0.03438   -0.01431    0.19760
 17 O     0.01063    0.06006    1.34479
 18 O     0.01091    0.13998    1.20754
 19 Ti    0.02176   -0.06863   -1.03696
 20 Ti   -0.01621   -1.58141   -1.78203
 21 O    -0.27828    0.04628    0.16780
 22 O     0.27222    0.04134    0.08059
 23 O    -0.02833    0.45719    0.29178
 24 O     0.00001    0.00211    2.00463
 25 Ti   -0.00001   -0.01371   -3.10009
 26 Ti    0.00013   -0.00029    3.25340
 27 O    -2.37578    0.00149   -1.01897
 28 O     2.37555    0.00153   -1.01898
 29 O    -0.00069    0.00861    0.81862
 30 O    -0.00037    0.00448   -1.87814
 31 Ti    0.00205    0.00346    2.34067
 32 Ti   -0.00370   -0.02748   -0.76748
 33 O    -0.78358    0.03185    0.00536
 34 O     0.78020    0.02876   -0.00145
 35 O    -0.01169    0.04071   -1.04378
 36 O    -0.00058   -0.01226    0.69464
 37 Ti   -0.00244    0.06769   -0.97813
 38 Ti    0.00148    0.01558   -1.14521
 39 O     0.01352   -0.00450    0.19358
 40 O    -0.00067   -0.00231    0.19211
 41 O    -0.00241   -0.01854    0.95283
 42 O    -0.00352   -0.04313    1.31746
 43 Ti    0.00558   -0.59867   -1.28438
 44 Ti    0.00330    0.12218   -3.18261
 45 O    -0.90559    1.53908    1.08117
 46 O     0.90689    1.55627    1.08387
 47 O     0.01458   -0.01164    0.84626
 48 O     0.00006   -0.00192    2.00469
 49 Ti   -0.00016    0.00589   -3.10660
 50 Ti    0.00014    0.00284    3.25611
 51 O    -2.37529   -0.00097   -1.01876
 52 O     2.37505   -0.00094   -1.01865
 53 O    -0.00125    0.01269    0.81739
 54 O    -0.00042   -0.00278   -1.88077
 55 Ti    0.00543   -0.00091    2.34004
 56 Ti   -0.00424   -0.04596   -0.76112
 57 O    -0.79102    0.02352    0.01703
 58 O     0.78449    0.02069    0.00255
 59 O    -0.00868    0.04808   -1.07060
 60 O     0.00425    0.03182    0.58157
 61 Ti   -0.00956   -0.05821   -0.98383
 62 Ti   -0.00548    0.05906   -1.04584
 63 O    -0.00204   -0.02816    0.19909
 64 O     0.00832   -0.01125    0.18680
 65 O     0.01206   -0.04696    1.32925
 66 O    -0.00048   -0.18944    1.19456
 67 Ti    0.01004    0.75321   -1.21204
 68 Ti    0.00931    1.46158   -1.46195
 69 O    -0.95995   -1.63041    1.04531
 70 O     0.95537   -1.66055    1.06318
 71 O    -0.00376   -0.45828    0.19245
 72 N     0.05030   -1.71387   -0.40922
 73 N    -0.48410    1.31462   -0.16754
 74 O     0.48383    0.49469    0.71145

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.922538    0.700130   24.480795    ( 0.0000,  0.0000,  0.0000)
  73 N      3.222798    1.609712   25.078444    ( 0.0000,  0.0000,  0.0000)
  74 O      3.396642    2.668200   25.597476    ( 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  08:00:11  -2.08   +inf  -615.121521    3      1      
iter:   2  08:02:42  -2.68  -3.09  -615.250522    3      1      
iter:   3  08:05:14  -3.05  -3.05  -615.176756    3      1      
iter:   4  08:07:45  -3.26  -3.41  -615.144095    3      1      
iter:   5  08:10:16  -3.22  -3.48  -615.188580    3      1      
iter:   6  08:12:48  -3.86  -3.37  -615.164025    3      1      
iter:   7  08:15:19  -4.02  -3.72  -615.170610    3      1      
iter:   8  08:17:51  -3.73  -3.62  -615.161075    3      1      
iter:   9  08:20:22  -4.39  -3.91  -615.157019    3      1      
iter:  10  08:22:48  -4.60  -4.15  -615.155219    3      1      
iter:  11  08:25:19  -4.95  -4.34  -615.155568    2      1      
iter:  12  08:27:49  -5.18  -4.45  -615.155371    3      1      
iter:  13  08:30:21  -5.30  -4.48  -615.154811    2      1      
iter:  14  08:32:52  -5.74  -4.51  -615.155408    2      1      
iter:  15  08:35:24  -6.05  -4.61  -615.154609    2      1      
iter:  16  08:37:56  -6.19  -4.68  -615.155618    2      1      
iter:  17  08:40:29  -6.25  -4.81  -615.155274    2      1      
iter:  18  08:43:01  -6.77  -5.06  -615.155066    2      1      
iter:  19  08:45:34  -6.59  -5.13  -615.155097    2      1      
iter:  20  08:48:01  -6.72  -5.28  -615.155067    2      1      
iter:  21  08:50:27  -7.46  -5.49  -615.155159    2      1      

Converged after 21 iterations.

Dipole moment: (-48.291187, -53.634168, 0.946184) |e|*Ang

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

Kinetic:       +655.958305
Potential:     -812.368307
External:        +0.000000
XC:            -490.254763
Entropy (-ST):   -0.288024
Local:          +31.653618
--------------------------
Free energy:   -615.299171
Extrapolated:  -615.155159

Fermi level: -5.85234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.06121    0.19773
  0   295     -6.02994    0.19004
  0   296     -5.72729    0.04947
  0   297     -5.37992    0.00196

  1   294     -6.11303    0.41391
  1   295     -6.06173    0.39569
  1   296     -5.71710    0.09132
  1   297     -5.36714    0.00345



Forces in eV/Ang:
  0 O    -0.00005    0.00204    2.00326
  1 Ti   -0.00011    0.00551   -3.10707
  2 Ti    0.00011   -0.00186    3.25649
  3 O    -2.37697   -0.00035   -1.01974
  4 O     2.37674   -0.00036   -1.01968
  5 O    -0.00012   -0.00228    0.79411
  6 O    -0.00037    0.00608   -1.88117
  7 Ti    0.00323    0.00347    2.32566
  8 Ti   -0.00192    0.07420   -0.73226
  9 O    -0.74067    0.00312   -0.02634
 10 O     0.73498    0.00990   -0.03753
 11 O    -0.01060    0.03002   -1.06632
 12 O    -0.00193   -0.05703    0.59251
 13 Ti   -0.00136    0.00307   -0.95679
 14 Ti    0.00044   -0.06416   -1.04460
 15 O    -0.02813   -0.02618    0.20966
 16 O     0.03428   -0.01431    0.19779
 17 O     0.01067    0.05980    1.34622
 18 O     0.01087    0.13972    1.20728
 19 Ti    0.02298   -0.06877   -1.03670
 20 Ti   -0.01702   -1.57739   -1.78879
 21 O    -0.28002    0.04796    0.17256
 22 O     0.27415    0.04289    0.08200
 23 O    -0.02962    0.45624    0.28981
 24 O     0.00001    0.00211    2.00494
 25 Ti   -0.00001   -0.01371   -3.10001
 26 Ti    0.00013   -0.00030    3.25316
 27 O    -2.37589    0.00150   -1.01883
 28 O     2.37567    0.00153   -1.01884
 29 O    -0.00068    0.00860    0.81906
 30 O    -0.00037    0.00449   -1.87791
 31 Ti    0.00205    0.00342    2.34079
 32 Ti   -0.00369   -0.02748   -0.76756
 33 O    -0.78364    0.03185    0.00555
 34 O     0.78026    0.02876   -0.00127
 35 O    -0.01169    0.04071   -1.04348
 36 O    -0.00058   -0.01228    0.69527
 37 Ti   -0.00242    0.06826   -0.97845
 38 Ti    0.00147    0.01564   -1.14503
 39 O     0.01366   -0.00455    0.19373
 40 O    -0.00081   -0.00236    0.19225
 41 O    -0.00242   -0.01856    0.95305
 42 O    -0.00355   -0.04315    1.31733
 43 Ti    0.00533   -0.59741   -1.28337
 44 Ti    0.00377    0.12150   -3.18101
 45 O    -0.90623    1.53755    1.08061
 46 O     0.90753    1.55495    1.08377
 47 O     0.01487   -0.01114    0.84474
 48 O     0.00006   -0.00192    2.00500
 49 Ti   -0.00016    0.00589   -3.10653
 50 Ti    0.00014    0.00285    3.25588
 51 O    -2.37541   -0.00097   -1.01862
 52 O     2.37516   -0.00094   -1.01851
 53 O    -0.00125    0.01269    0.81781
 54 O    -0.00042   -0.00279   -1.88054
 55 Ti    0.00543   -0.00088    2.34017
 56 Ti   -0.00424   -0.04595   -0.76121
 57 O    -0.79107    0.02352    0.01722
 58 O     0.78455    0.02069    0.00274
 59 O    -0.00868    0.04809   -1.07030
 60 O     0.00424    0.03189    0.58218
 61 Ti   -0.00955   -0.05859   -0.98400
 62 Ti   -0.00546    0.05883   -1.04608
 63 O    -0.00195   -0.02809    0.19925
 64 O     0.00822   -0.01119    0.18695
 65 O     0.01212   -0.04679    1.33022
 66 O    -0.00054   -0.18920    1.19454
 67 Ti    0.01015    0.75209   -1.21152
 68 Ti    0.00834    1.45799   -1.46311
 69 O    -0.96039   -1.62986    1.04490
 70 O     0.95590   -1.66009    1.06258
 71 O    -0.00459   -0.45794    0.19126
 72 N     0.04305   -1.40010   -0.25525
 73 N    -0.55578    1.15732   -0.12007
 74 O     0.48423    0.31166    0.51548

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.895417    0.676366   24.498108    ( 0.0000,  0.0000,  0.0000)
  73 N      3.220434    1.592091   25.077778    ( 0.0000,  0.0000,  0.0000)
  74 O      3.416790    2.648207   25.602873    ( 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  08:56:49  -2.07   +inf  -615.126190    3      1      
iter:   2  08:59:23  -2.67  -3.02  -615.288140    3      1      
iter:   3  09:01:55  -3.06  -2.99  -615.195304    3      1      
iter:   4  09:04:21  -3.29  -3.33  -615.155646    3      1      
iter:   5  09:06:52  -3.25  -3.48  -615.190001    2      1      
iter:   6  09:09:22  -3.80  -3.44  -615.174437    2      1      
iter:   7  09:11:54  -3.83  -3.69  -615.185924    3      1      
iter:   8  09:14:26  -3.64  -3.55  -615.171303    3      1      
iter:   9  09:16:57  -4.36  -3.90  -615.166136    2      1      
iter:  10  09:19:30  -4.59  -4.14  -615.165344    2      1      
iter:  11  09:22:00  -4.84  -4.23  -615.164673    3      1      
iter:  12  09:24:31  -5.12  -4.46  -615.165290    2      1      
iter:  13  09:27:04  -5.18  -4.40  -615.164524    2      1      
iter:  14  09:29:36  -5.79  -4.44  -615.164892    2      1      
iter:  15  09:32:08  -5.79  -4.53  -615.164632    2      1      
iter:  16  09:34:40  -6.26  -4.68  -615.165295    2      1      
iter:  17  09:37:13  -6.32  -4.74  -615.164983    2      1      
iter:  18  09:39:44  -6.24  -4.92  -615.164998    2      1      
iter:  19  09:42:10  -6.64  -5.06  -615.164896    2      1      
iter:  20  09:44:41  -6.82  -5.19  -615.164886    2      1      
iter:  21  09:47:07  -7.40  -5.24  -615.164684    2      1      

Converged after 21 iterations.

Dipole moment: (-48.292852, -53.866242, 0.940192) |e|*Ang

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

Kinetic:       +655.170009
Potential:     -811.768609
External:        +0.000000
XC:            -490.078138
Entropy (-ST):   -0.288527
Local:          +31.656317
--------------------------
Free energy:   -615.308947
Extrapolated:  -615.164684

Fermi level: -5.85818

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.06675    0.19767
  0   295     -6.03578    0.19004
  0   296     -5.73345    0.04959
  0   297     -5.38645    0.00197

  1   294     -6.11854    0.41382
  1   295     -6.06743    0.39563
  1   296     -5.72312    0.09145
  1   297     -5.37371    0.00347



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00304
  1 Ti   -0.00011    0.00551   -3.10707
  2 Ti    0.00011   -0.00186    3.25627
  3 O    -2.37693   -0.00035   -1.01987
  4 O     2.37670   -0.00036   -1.01981
  5 O    -0.00012   -0.00228    0.79419
  6 O    -0.00037    0.00608   -1.88104
  7 Ti    0.00323    0.00345    2.32509
  8 Ti   -0.00192    0.07423   -0.73312
  9 O    -0.74073    0.00311   -0.02641
 10 O     0.73504    0.00990   -0.03760
 11 O    -0.01060    0.03003   -1.06612
 12 O    -0.00193   -0.05717    0.59302
 13 Ti   -0.00138    0.00295   -0.95832
 14 Ti    0.00044   -0.06398   -1.04569
 15 O    -0.02798   -0.02618    0.20960
 16 O     0.03413   -0.01431    0.19774
 17 O     0.01068    0.05949    1.34792
 18 O     0.01084    0.13931    1.20726
 19 Ti    0.02413   -0.06844   -1.03630
 20 Ti   -0.01760   -1.57292   -1.79652
 21 O    -0.28182    0.04954    0.17695
 22 O     0.27614    0.04452    0.08367
 23 O    -0.03051    0.45475    0.28757
 24 O     0.00001    0.00211    2.00471
 25 Ti   -0.00001   -0.01371   -3.10000
 26 Ti    0.00013   -0.00030    3.25295
 27 O    -2.37585    0.00150   -1.01896
 28 O     2.37563    0.00153   -1.01896
 29 O    -0.00069    0.00860    0.81913
 30 O    -0.00037    0.00449   -1.87778
 31 Ti    0.00205    0.00348    2.34026
 32 Ti   -0.00369   -0.02746   -0.76839
 33 O    -0.78370    0.03185    0.00550
 34 O     0.78032    0.02877   -0.00131
 35 O    -0.01168    0.04072   -1.04327
 36 O    -0.00058   -0.01231    0.69567
 37 Ti   -0.00241    0.06879   -0.97971
 38 Ti    0.00145    0.01569   -1.14578
 39 O     0.01382   -0.00464    0.19361
 40 O    -0.00097   -0.00244    0.19212
 41 O    -0.00243   -0.01857    0.95210
 42 O    -0.00358   -0.04315    1.31717
 43 Ti    0.00499   -0.59639   -1.28215
 44 Ti    0.00432    0.12043   -3.18122
 45 O    -0.90684    1.53581    1.07919
 46 O     0.90812    1.55328    1.08297
 47 O     0.01517   -0.01041    0.84282
 48 O     0.00006   -0.00190    2.00479
 49 Ti   -0.00016    0.00590   -3.10651
 50 Ti    0.00014    0.00284    3.25566
 51 O    -2.37537   -0.00097   -1.01874
 52 O     2.37512   -0.00094   -1.01863
 53 O    -0.00125    0.01268    0.81789
 54 O    -0.00042   -0.00280   -1.88040
 55 Ti    0.00543   -0.00092    2.33965
 56 Ti   -0.00424   -0.04600   -0.76205
 57 O    -0.79113    0.02351    0.01718
 58 O     0.78461    0.02068    0.00270
 59 O    -0.00868    0.04809   -1.07008
 60 O     0.00424    0.03203    0.58262
 61 Ti   -0.00955   -0.05896   -0.98521
 62 Ti   -0.00545    0.05862   -1.04724
 63 O    -0.00183   -0.02801    0.19914
 64 O     0.00811   -0.01111    0.18683
 65 O     0.01216   -0.04652    1.33145
 66 O    -0.00057   -0.18874    1.19466
 67 Ti    0.01028    0.75072   -1.21096
 68 Ti    0.00744    1.45429   -1.46509
 69 O    -0.96081   -1.62895    1.04420
 70 O     0.95641   -1.65922    1.06170
 71 O    -0.00530   -0.45737    0.19024
 72 N     0.27032   -1.08849   -0.16300
 73 N    -0.57131    1.15832    0.00639
 74 O     0.40955    0.00406    0.27035

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.870132    0.655024   24.520584    ( 0.0000,  0.0000,  0.0000)
  73 N      3.214237    1.573533   25.079142    ( 0.0000,  0.0000,  0.0000)
  74 O      3.436198    2.620322   25.613761    ( 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  09:53:28  -2.03   +inf  -615.207112    4      1      
iter:   2  09:55:59  -2.67  -3.23  -615.143810    3      1      
iter:   3  09:58:30  -3.05  -3.16  -615.179370    3      1      
iter:   4  10:01:01  -3.32  -3.55  -615.172090    3      1      
iter:   5  10:03:31  -3.23  -3.66  -615.180388    3      1      
iter:   6  10:06:02  -3.58  -3.67  -615.176273    3      1      
iter:   7  10:08:33  -4.09  -3.78  -615.166530    2      1      
iter:   8  10:11:05  -3.81  -3.91  -615.171104    3      1      
iter:   9  10:13:36  -4.34  -4.28  -615.169195    2      1      
iter:  10  10:16:07  -4.58  -4.24  -615.169661    2      1      
iter:  11  10:18:38  -4.92  -4.34  -615.169753    2      1      
iter:  12  10:21:12  -5.16  -4.46  -615.170735    2      1      
iter:  13  10:23:44  -5.39  -4.54  -615.170163    2      1      
iter:  14  10:26:12  -5.60  -4.73  -615.170084    2      1      
iter:  15  10:28:45  -6.03  -4.77  -615.169876    2      1      
iter:  16  10:31:18  -6.27  -4.76  -615.170642    2      1      
iter:  17  10:33:51  -6.24  -4.74  -615.170211    2      1      
iter:  18  10:36:24  -6.19  -4.99  -615.170177    2      1      
iter:  19  10:38:57  -6.62  -5.14  -615.170283    2      1      
iter:  20  10:41:30  -6.96  -5.24  -615.170284    2      1      
iter:  21  10:43:57  -7.15  -5.25  -615.170254    2      1      
iter:  22  10:46:24  -7.28  -5.38  -615.170170    2      1      
iter:  23  10:48:52  -7.67  -5.46  -615.170338    2      1      

Converged after 23 iterations.

Dipole moment: (-48.294912, -54.092378, 0.934105) |e|*Ang

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

Kinetic:       +655.456637
Potential:     -811.999664
External:        +0.000000
XC:            -490.142902
Entropy (-ST):   -0.287994
Local:          +31.659587
--------------------------
Free energy:   -615.314335
Extrapolated:  -615.170338

Fermi level: -5.86349

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.07235    0.19773
  0   295     -6.04129    0.19010
  0   296     -5.73854    0.04951
  0   297     -5.39144    0.00196

  1   294     -6.12417    0.41391
  1   295     -6.07298    0.39574
  1   296     -5.72806    0.09118
  1   297     -5.37873    0.00346



Forces in eV/Ang:
  0 O    -0.00005    0.00205    2.00373
  1 Ti   -0.00011    0.00551   -3.10763
  2 Ti    0.00011   -0.00186    3.25631
  3 O    -2.37674   -0.00035   -1.01931
  4 O     2.37651   -0.00036   -1.01926
  5 O    -0.00012   -0.00229    0.79409
  6 O    -0.00037    0.00608   -1.88113
  7 Ti    0.00323    0.00345    2.32509
  8 Ti   -0.00192    0.07418   -0.73348
  9 O    -0.74076    0.00312   -0.02634
 10 O     0.73508    0.00990   -0.03754
 11 O    -0.01060    0.03000   -1.06616
 12 O    -0.00193   -0.05731    0.59323
 13 Ti   -0.00141    0.00276   -0.95873
 14 Ti    0.00044   -0.06404   -1.04552
 15 O    -0.02783   -0.02617    0.20979
 16 O     0.03396   -0.01429    0.19797
 17 O     0.01078    0.05919    1.34896
 18 O     0.01075    0.13909    1.20725
 19 Ti    0.02563   -0.06823   -1.03360
 20 Ti   -0.01830   -1.56976   -1.80250
 21 O    -0.28381    0.05181    0.18312
 22 O     0.27883    0.04696    0.08713
 23 O    -0.03161    0.45418    0.28810
 24 O     0.00001    0.00211    2.00542
 25 Ti   -0.00001   -0.01369   -3.10059
 26 Ti    0.00013   -0.00029    3.25298
 27 O    -2.37566    0.00150   -1.01841
 28 O     2.37543    0.00153   -1.01842
 29 O    -0.00069    0.00861    0.81900
 30 O    -0.00037    0.00448   -1.87786
 31 Ti    0.00205    0.00345    2.34020
 32 Ti   -0.00369   -0.02747   -0.76872
 33 O    -0.78373    0.03184    0.00553
 34 O     0.78035    0.02876   -0.00128
 35 O    -0.01168    0.04071   -1.04336
 36 O    -0.00058   -0.01232    0.69581
 37 Ti   -0.00239    0.06942   -0.97984
 38 Ti    0.00144    0.01573   -1.14551
 39 O     0.01387   -0.00476    0.19384
 40 O    -0.00101   -0.00256    0.19235
 41 O    -0.00245   -0.01857    0.95330
 42 O    -0.00361   -0.04317    1.31698
 43 Ti    0.00450   -0.59650   -1.27891
 44 Ti    0.00489    0.12040   -3.17706
 45 O    -0.90807    1.53395    1.08096
 46 O     0.90934    1.55152    1.08543
 47 O     0.01548   -0.01090    0.84321
 48 O     0.00006   -0.00192    2.00548
 49 Ti   -0.00016    0.00587   -3.10710
 50 Ti    0.00014    0.00285    3.25569
 51 O    -2.37518   -0.00097   -1.01819
 52 O     2.37493   -0.00094   -1.01809
 53 O    -0.00125    0.01269    0.81777
 54 O    -0.00042   -0.00279   -1.88049
 55 Ti    0.00543   -0.00090    2.33959
 56 Ti   -0.00424   -0.04595   -0.76237
 57 O    -0.79116    0.02352    0.01721
 58 O     0.78464    0.02069    0.00273
 59 O    -0.00868    0.04811   -1.07013
 60 O     0.00424    0.03223    0.58278
 61 Ti   -0.00954   -0.05932   -0.98509
 62 Ti   -0.00544    0.05863   -1.04706
 63 O    -0.00180   -0.02791    0.19938
 64 O     0.00808   -0.01101    0.18708
 65 O     0.01223   -0.04631    1.33225
 66 O    -0.00068   -0.18847    1.19462
 67 Ti    0.01041    0.75063   -1.20909
 68 Ti    0.00628    1.45147   -1.46476
 69 O    -0.96109   -1.62847    1.04404
 70 O     0.95681   -1.65892    1.06128
 71 O    -0.00632   -0.45653    0.19042
 72 N     0.14480   -1.32936   -0.35553
 73 N    -0.40997    1.25901    0.34946
 74 O     0.44382    0.03185    0.16402

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.844668    0.633337   24.542521    ( 0.0000,  0.0000,  0.0000)
  73 N      3.208576    1.554528   25.081100    ( 0.0000,  0.0000,  0.0000)
  74 O      3.455680    2.592764   25.624196    ( 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  10:55:15  -2.03   +inf  -615.175993    3      1      
iter:   2  10:57:44  -2.71  -3.53  -615.181079    3      1      
iter:   3  11:00:16  -3.09  -3.62  -615.175471    3      1      
iter:   4  11:02:49  -3.14  -3.66  -615.191488    3      1      
iter:   5  11:05:21  -3.32  -3.55  -615.176704    3      1      
iter:   6  11:07:53  -3.75  -3.94  -615.176080    2      1      
iter:   7  11:10:26  -4.23  -3.99  -615.175076    2      1      
iter:   8  11:12:59  -3.91  -4.06  -615.175342    3      1      
iter:   9  11:15:31  -4.35  -4.32  -615.175188    2      1      
iter:  10  11:18:04  -4.66  -4.33  -615.174463    3      1      
iter:  11  11:20:37  -4.82  -4.38  -615.174715    2      1      
iter:  12  11:23:09  -5.18  -4.49  -615.174454    2      1      
iter:  13  11:25:41  -5.63  -4.54  -615.176083    3      1      
iter:  14  11:28:12  -5.41  -4.52  -615.175267    3      1      
iter:  15  11:30:44  -6.10  -4.70  -615.175190    2      1      
iter:  16  11:33:15  -6.02  -4.75  -615.175264    2      1      
iter:  17  11:35:43  -5.90  -4.86  -615.175674    2      1      
iter:  18  11:38:15  -6.07  -4.86  -615.175237    2      1      
iter:  19  11:40:43  -6.28  -5.08  -615.175486    2      1      
iter:  20  11:42:49  -6.85  -5.28  -615.175404    2      1      
iter:  21  11:44:54  -7.17  -5.36  -615.175450    2      1      
iter:  22  11:46:59  -7.54  -5.41  -615.175490    2      1      

Converged after 22 iterations.

Dipole moment: (-48.296902, -54.340066, 0.928176) |e|*Ang

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

Kinetic:       +655.489496
Potential:     -812.036168
External:        +0.000000
XC:            -490.146040
Entropy (-ST):   -0.288143
Local:          +31.661293
--------------------------
Free energy:   -615.319562
Extrapolated:  -615.175490

Fermi level: -5.86909

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.07785    0.19771
  0   295     -6.04692    0.19011
  0   296     -5.74431    0.04957
  0   297     -5.39713    0.00196

  1   294     -6.12966    0.41388
  1   295     -6.07855    0.39572
  1   296     -5.73370    0.09121
  1   297     -5.38445    0.00346



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00337
  1 Ti   -0.00011    0.00551   -3.10775
  2 Ti    0.00011   -0.00186    3.25575
  3 O    -2.37681   -0.00035   -1.01957
  4 O     2.37658   -0.00036   -1.01952
  5 O    -0.00012   -0.00228    0.79431
  6 O    -0.00037    0.00607   -1.88088
  7 Ti    0.00323    0.00345    2.32488
  8 Ti   -0.00192    0.07419   -0.73391
  9 O    -0.74084    0.00312   -0.02625
 10 O     0.73515    0.00990   -0.03745
 11 O    -0.01060    0.03001   -1.06608
 12 O    -0.00193   -0.05730    0.59355
 13 Ti   -0.00145    0.00259   -0.95896
 14 Ti    0.00049   -0.06408   -1.04514
 15 O    -0.02780   -0.02617    0.20997
 16 O     0.03392   -0.01429    0.19814
 17 O     0.01077    0.05889    1.34998
 18 O     0.01076    0.13900    1.20696
 19 Ti    0.02709   -0.06756   -1.03307
 20 Ti   -0.01898   -1.56697   -1.80845
 21 O    -0.28559    0.05310    0.18771
 22 O     0.28112    0.04842    0.08967
 23 O    -0.03260    0.45357    0.28562
 24 O     0.00001    0.00211    2.00506
 25 Ti   -0.00001   -0.01370   -3.10070
 26 Ti    0.00013   -0.00029    3.25242
 27 O    -2.37574    0.00149   -1.01867
 28 O     2.37551    0.00152   -1.01867
 29 O    -0.00068    0.00861    0.81922
 30 O    -0.00037    0.00449   -1.87761
 31 Ti    0.00205    0.00348    2.34001
 32 Ti   -0.00369   -0.02748   -0.76913
 33 O    -0.78380    0.03184    0.00562
 34 O     0.78042    0.02875   -0.00119
 35 O    -0.01168    0.04071   -1.04322
 36 O    -0.00057   -0.01233    0.69610
 37 Ti   -0.00240    0.06992   -0.98000
 38 Ti    0.00145    0.01560   -1.14519
 39 O     0.01393   -0.00481    0.19394
 40 O    -0.00106   -0.00259    0.19242
 41 O    -0.00247   -0.01867    0.95294
 42 O    -0.00362   -0.04323    1.31626
 43 Ti    0.00414   -0.59761   -1.27831
 44 Ti    0.00532    0.12012   -3.17715
 45 O    -0.90861    1.53268    1.08079
 46 O     0.90987    1.55033    1.08592
 47 O     0.01579   -0.01014    0.84208
 48 O     0.00006   -0.00191    2.00512
 49 Ti   -0.00016    0.00588   -3.10720
 50 Ti    0.00014    0.00284    3.25514
 51 O    -2.37526   -0.00097   -1.01845
 52 O     2.37501   -0.00093   -1.01834
 53 O    -0.00125    0.01269    0.81799
 54 O    -0.00042   -0.00279   -1.88024
 55 Ti    0.00543   -0.00093    2.33937
 56 Ti   -0.00424   -0.04595   -0.76281
 57 O    -0.79123    0.02352    0.01729
 58 O     0.78470    0.02069    0.00281
 59 O    -0.00868    0.04811   -1.07003
 60 O     0.00424    0.03226    0.58306
 61 Ti   -0.00955   -0.05963   -0.98529
 62 Ti   -0.00541    0.05877   -1.04691
 63 O    -0.00172   -0.02786    0.19941
 64 O     0.00800   -0.01097    0.18708
 65 O     0.01227   -0.04602    1.33279
 66 O    -0.00069   -0.18828    1.19434
 67 Ti    0.01066    0.75104   -1.20872
 68 Ti    0.00509    1.44940   -1.46527
 69 O    -0.96139   -1.62759    1.04448
 70 O     0.95723   -1.65814    1.06147
 71 O    -0.00730   -0.45660    0.18922
 72 N     0.05600   -1.44612   -0.51332
 73 N    -0.35034    1.35761    0.57220
 74 O     0.40237   -0.04079   -0.00290

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.818712    0.611747   24.563904    ( 0.0000,  0.0000,  0.0000)
  73 N      3.202667    1.534805   25.084212    ( 0.0000,  0.0000,  0.0000)
  74 O      3.473965    2.564180   25.634762    ( 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  11:52:14  -2.02   +inf  -615.177272    3      1      
iter:   2  11:54:19  -2.71  -3.52  -615.191053    3      1      
iter:   3  11:56:24  -3.09  -3.54  -615.182762    2      1      
iter:   4  11:58:29  -3.34  -3.64  -615.183810    3      1      
iter:   5  12:00:34  -3.18  -3.71  -615.179038    3      1      
iter:   6  12:02:39  -3.75  -3.98  -615.179009    3      1      
iter:   7  12:04:45  -4.02  -4.00  -615.179154    3      1      
iter:   8  12:06:50  -3.88  -4.08  -615.179007    3      1      
iter:   9  12:08:55  -4.10  -4.35  -615.177830    2      1      
iter:  10  12:11:01  -4.30  -4.32  -615.179704    2      1      
iter:  11  12:13:06  -4.77  -4.43  -615.179304    3      1      
iter:  12  12:15:11  -5.39  -4.51  -615.179290    2      1      
iter:  13  12:17:16  -5.18  -4.55  -615.179245    2      1      
iter:  14  12:19:22  -5.15  -4.64  -615.179169    3      1      
iter:  15  12:21:27  -5.37  -4.61  -615.178683    2      1      
iter:  16  12:23:32  -6.57  -4.72  -615.179810    2      1      
iter:  17  12:25:38  -6.05  -4.67  -615.179001    2      1      
iter:  18  12:27:45  -6.09  -4.85  -615.179172    2      1      
iter:  19  12:29:50  -5.82  -4.92  -615.179060    2      1      
iter:  20  12:31:56  -6.69  -5.01  -615.179012    2      1      
iter:  21  12:34:01  -6.41  -5.12  -615.179120    2      1      
iter:  22  12:36:04  -7.13  -5.33  -615.178946    2      1      
iter:  23  12:38:07  -6.90  -5.34  -615.179153    2      1      
iter:  24  12:40:10  -7.28  -5.43  -615.179047    2      1      
iter:  25  12:42:13  -7.19  -5.49  -615.179108    2      1      
iter:  26  12:44:19  -7.44  -5.67  -615.179106    2      1      

Converged after 26 iterations.

Dipole moment: (-48.298682, -54.606370, 0.922551) |e|*Ang

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

Kinetic:       +655.443128
Potential:     -812.008062
External:        +0.000000
XC:            -490.131867
Entropy (-ST):   -0.288228
Local:          +31.661808
--------------------------
Free energy:   -615.323220
Extrapolated:  -615.179106

Fermi level: -5.87433

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.08302    0.19770
  0   295     -6.05217    0.19011
  0   296     -5.74969    0.04963
  0   297     -5.40233    0.00196

  1   294     -6.13482    0.41386
  1   295     -6.08377    0.39571
  1   296     -5.73897    0.09123
  1   297     -5.38967    0.00346



Forces in eV/Ang:
  0 O    -0.00005    0.00204    2.00359
  1 Ti   -0.00011    0.00551   -3.10801
  2 Ti    0.00011   -0.00188    3.25537
  3 O    -2.37671   -0.00035   -1.01964
  4 O     2.37648   -0.00036   -1.01958
  5 O    -0.00012   -0.00230    0.79433
  6 O    -0.00037    0.00606   -1.88081
  7 Ti    0.00323    0.00349    2.32510
  8 Ti   -0.00192    0.07416   -0.73390
  9 O    -0.74086    0.00313   -0.02623
 10 O     0.73518    0.00991   -0.03742
 11 O    -0.01060    0.02999   -1.06596
 12 O    -0.00193   -0.05745    0.59383
 13 Ti   -0.00144    0.00250   -0.95973
 14 Ti    0.00046   -0.06377   -1.04550
 15 O    -0.02757   -0.02615    0.20989
 16 O     0.03367   -0.01428    0.19807
 17 O     0.01081    0.05864    1.35114
 18 O     0.01073    0.13875    1.20649
 19 Ti    0.02823   -0.06743   -1.03111
 20 Ti   -0.01924   -1.56315   -1.81432
 21 O    -0.28732    0.05448    0.19170
 22 O     0.28345    0.05036    0.09222
 23 O    -0.03324    0.45289    0.28282
 24 O     0.00001    0.00211    2.00526
 25 Ti   -0.00001   -0.01372   -3.10098
 26 Ti    0.00013   -0.00030    3.25201
 27 O    -2.37564    0.00149   -1.01874
 28 O     2.37541    0.00152   -1.01874
 29 O    -0.00069    0.00860    0.81921
 30 O    -0.00037    0.00448   -1.87753
 31 Ti    0.00205    0.00336    2.34023
 32 Ti   -0.00369   -0.02749   -0.76906
 33 O    -0.78384    0.03180    0.00565
 34 O     0.78046    0.02872   -0.00116
 35 O    -0.01169    0.04071   -1.04316
 36 O    -0.00057   -0.01236    0.69629
 37 Ti   -0.00235    0.07048   -0.98032
 38 Ti    0.00141    0.01568   -1.14488
 39 O     0.01410   -0.00488    0.19394
 40 O    -0.00124   -0.00267    0.19242
 41 O    -0.00247   -0.01868    0.95287
 42 O    -0.00366   -0.04326    1.31602
 43 Ti    0.00365   -0.59680   -1.27616
 44 Ti    0.00585    0.11978   -3.17722
 45 O    -0.90931    1.53153    1.08022
 46 O     0.91047    1.54897    1.08613
 47 O     0.01610   -0.00990    0.84113
 48 O     0.00006   -0.00191    2.00533
 49 Ti   -0.00016    0.00590   -3.10750
 50 Ti    0.00014    0.00287    3.25475
 51 O    -2.37516   -0.00096   -1.01853
 52 O     2.37491   -0.00093   -1.01842
 53 O    -0.00125    0.01271    0.81799
 54 O    -0.00042   -0.00277   -1.88016
 55 Ti    0.00542   -0.00084    2.33960
 56 Ti   -0.00424   -0.04591   -0.76277
 57 O    -0.79127    0.02354    0.01733
 58 O     0.78474    0.02071    0.00285
 59 O    -0.00869    0.04814   -1.06992
 60 O     0.00424    0.03242    0.58329
 61 Ti   -0.00952   -0.06004   -0.98544
 62 Ti   -0.00543    0.05838   -1.04719
 63 O    -0.00162   -0.02780    0.19943
 64 O     0.00789   -0.01091    0.18711
 65 O     0.01233   -0.04583    1.33349
 66 O    -0.00074   -0.18795    1.19402
 67 Ti    0.01079    0.75003   -1.20721
 68 Ti    0.00429    1.44599   -1.46609
 69 O    -0.96183   -1.62714    1.04419
 70 O     0.95769   -1.65776    1.06096
 71 O    -0.00822   -0.45647    0.18774
 72 N     0.00871   -1.48095   -0.57074
 73 N    -0.25265    1.38042    0.74989
 74 O     0.39597   -0.08222   -0.04063

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.793257    0.590573   24.585424    ( 0.0000,  0.0000,  0.0000)
  73 N      3.196915    1.515222   25.088305    ( 0.0000,  0.0000,  0.0000)
  74 O      3.491412    2.535015   25.647097    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:50:35  -2.04   +inf  -615.172368    3      1      
iter:   2  12:53:05  -2.72  -3.45  -615.205963    3      1      
iter:   3  12:55:35  -3.10  -3.40  -615.188827    3      1      
iter:   4  12:58:05  -3.34  -3.63  -615.190621    2      1      
iter:   5  13:00:35  -3.10  -3.61  -615.179231    3      1      
iter:   6  13:03:04  -3.81  -3.86  -615.182963    2      1      
iter:   7  13:05:32  -4.03  -3.94  -615.180125    3      1      
iter:   8  13:08:02  -4.12  -4.04  -615.183268    3      1      
iter:   9  13:10:32  -3.91  -4.03  -615.181736    3      1      
iter:  10  13:13:03  -4.46  -4.27  -615.181730    2      1      
iter:  11  13:15:33  -4.77  -4.30  -615.181295    3      1      
iter:  12  13:18:02  -4.60  -4.45  -615.182635    3      1      
iter:  13  13:20:32  -4.60  -4.35  -615.180926    2      1      
iter:  14  13:23:02  -5.22  -4.40  -615.181744    2      1      
iter:  15  13:25:32  -4.93  -4.48  -615.181183    3      1      
