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

User:   hao@node061.cluster
Date:   Sat Jun  5 07:16:10 2021
Arch:   x86_64
Pid:    38973
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: 95.68 MiB
  Calculator: 672.44 MiB
    Density: 17.56 MiB
      Arrays: 3.77 MiB
      Localized functions: 12.34 MiB
      Mixer: 1.45 MiB
    Hamiltonian: 3.37 MiB
      Arrays: 2.47 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.91 MiB
    Wavefunctions: 651.51 MiB
      Arrays psit_nG: 522.07 MiB
      Eigensolver: 125.65 MiB
      Projections: 1.88 MiB
      Projectors: 1.91 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.264209    1.673665   25.237942    ( 0.0000,  0.0000,  0.0000)
  73 N      3.256858    2.077990   26.268487    ( 0.0000,  0.0000,  0.0000)
  74 O      3.253471    4.542708   23.629371    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:19:09  +0.73   +inf  -729.014054    5      1      
iter:   2  07:21:25  -0.14  -0.89  -690.985869    35     1      
iter:   3  07:23:39  +0.66  -0.94  -604.493553    34     1      
iter:   4  07:25:54  +0.22  -1.33  -611.788550    4      1      
iter:   5  07:28:10  -0.21  -1.37  -614.470002    5      1      
iter:   6  07:30:24  -0.72  -1.37  -619.031133    4      1      
iter:   7  07:32:39  -0.26  -1.36  -616.145557    34     1      
iter:   8  07:34:54  -0.41  -1.57  -618.355239    35     1      
iter:   9  07:37:09  -1.08  -1.82  -617.006928    5      1      
iter:  10  07:39:25  -1.47  -1.90  -616.869882    4      1      
iter:  11  07:41:37  -1.54  -2.11  -616.786373    5      1      
iter:  12  07:43:48  -1.96  -2.18  -616.835227    4      1      
iter:  13  07:45:57  -2.41  -2.21  -616.825076    3      1      
iter:  14  07:48:05  -2.66  -2.22  -616.799267    4      1      
iter:  15  07:50:13  -2.37  -2.26  -616.731381    5      1      
iter:  16  07:52:19  -2.29  -2.35  -616.733816    5      1      
iter:  17  07:54:25  -2.67  -2.40  -616.763121    3      1      
iter:  18  07:56:32  -3.28  -2.44  -616.744437    3      1      
iter:  19  07:58:38  -3.13  -2.55  -616.759128    3      1      
iter:  20  08:00:44  -3.57  -2.67  -616.756835    3      1      
iter:  21  08:02:50  -3.78  -2.76  -616.763654    3      1      
iter:  22  08:04:58  -3.90  -2.86  -616.760628    3      1      
iter:  23  08:07:11  -3.95  -2.93  -616.760860    3      1      
iter:  24  08:09:27  -4.01  -3.07  -616.763208    4      1      
iter:  25  08:11:42  -4.30  -3.42  -616.764475    3      1      
iter:  26  08:13:57  -4.68  -3.54  -616.763019    3      1      
iter:  27  08:16:13  -4.55  -3.75  -616.762495    3      1      
iter:  28  08:18:27  -5.01  -3.94  -616.762794    3      1      
iter:  29  08:20:43  -5.01  -4.05  -616.762690    3      1      
iter:  30  08:22:57  -5.20  -4.18  -616.762772    3      1      
iter:  31  08:25:13  -5.51  -4.23  -616.762703    2      1      
iter:  32  08:27:28  -5.68  -4.24  -616.762704    2      1      
iter:  33  08:29:43  -6.12  -4.23  -616.762647    3      1      
iter:  34  08:31:58  -6.51  -4.24  -616.762643    2      1      
iter:  35  08:34:12  -6.35  -4.24  -616.762659    2      1      
iter:  36  08:36:27  -6.71  -4.23  -616.762664    2      1      
iter:  37  08:38:42  -7.13  -4.22  -616.762767    2      1      
iter:  38  08:40:57  -7.06  -4.22  -616.762584    3      1      
iter:  39  08:43:12  -5.84  -4.25  -616.762598    3      1      
iter:  40  08:45:27  -5.97  -4.33  -616.762658    3      1      
iter:  41  08:47:42  -6.09  -4.48  -616.762705    2      1      
iter:  42  08:49:57  -6.56  -4.53  -616.762718    2      1      
iter:  43  08:52:12  -6.90  -4.56  -616.762618    2      1      
iter:  44  08:54:27  -7.29  -4.63  -616.762752    2      1      
iter:  45  08:56:42  -7.15  -4.68  -616.762729    2      1      
iter:  46  08:58:57  -7.33  -4.90  -616.762736    2      1      
iter:  47  09:01:12  -7.74  -5.03  -616.762715    2      1      

Converged after 47 iterations.

Dipole moment: (-48.249866, -51.177445, -0.887957) |e|*Ang

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

Kinetic:       +667.104939
Potential:     -826.826215
External:        +0.000000
XC:            -488.385784
Entropy (-ST):   -0.515596
Local:          +31.602143
--------------------------
Free energy:   -617.020513
Extrapolated:  -616.762715

Fermi level: -7.57456

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.74804    0.18889
  0   295     -7.62158    0.13676
  0   296     -7.44577    0.04805
  0   297     -6.42314    0.00000

  1   294     -7.72967    0.36670
  1   295     -7.70218    0.34747
  1   296     -7.50299    0.14593
  1   297     -6.19534    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98118
  1 Ti   -0.00009    0.00525   -3.01660
  2 Ti    0.00009   -0.00123    3.24025
  3 O    -2.34019   -0.00033   -1.01846
  4 O     2.33993   -0.00034   -1.01843
  5 O    -0.00017   -0.00498    0.67291
  6 O    -0.00034    0.00373   -1.94735
  7 Ti    0.00348    0.00261    2.35773
  8 Ti   -0.00209    0.08496   -0.26779
  9 O    -0.65948    0.00310   -0.08216
 10 O     0.65351    0.00997   -0.09350
 11 O    -0.01014    0.02176   -1.24379
 12 O     0.00021    0.00223    0.00445
 13 Ti   -0.00035   -0.00383   -0.01185
 14 Ti   -0.00140   -0.02533    0.02003
 15 O    -0.00307   -0.02208    0.00036
 16 O     0.00788   -0.01001   -0.01072
 17 O     0.01067    0.00444    0.01401
 18 O     0.01267   -0.01175   -0.01193
 19 Ti    0.00423   -0.00756    0.01783
 20 Ti   -0.00484    0.00617   -0.17756
 21 O    -0.03766    0.03382    0.04901
 22 O     0.03742    0.03485    0.02944
 23 O    -0.00954    0.00549   -0.00081
 24 O     0.00002    0.00206    1.98043
 25 Ti    0.00001   -0.00666   -3.00301
 26 Ti    0.00011   -0.00026    3.23863
 27 O    -2.33956    0.00081   -1.01791
 28 O     2.33929    0.00085   -1.01794
 29 O    -0.00083    0.00867    0.68259
 30 O    -0.00033    0.00417   -1.94607
 31 Ti    0.00235    0.01287    2.37932
 32 Ti   -0.00420   -0.02428   -0.25329
 33 O    -0.70153    0.02515   -0.05212
 34 O     0.69805    0.02193   -0.05892
 35 O    -0.01119    0.03597   -1.23873
 36 O     0.00077   -0.01652    0.00611
 37 Ti    0.00187    0.00609   -0.01515
 38 Ti    0.00031   -0.00049    0.00431
 39 O     0.00701   -0.00375    0.00314
 40 O     0.00384   -0.00120    0.00289
 41 O    -0.00267   -0.01776    0.01146
 42 O    -0.00154   -0.00627   -0.01264
 43 Ti    0.00177   -0.00722    0.01171
 44 Ti   -0.00058   -0.01721    0.00311
 45 O    -0.03128   -0.04506    0.03692
 46 O     0.03586   -0.04310    0.02965
 47 O    -0.00167    0.00854   -0.00215
 48 O     0.00006   -0.00052    1.98274
 49 Ti   -0.00014   -0.00082   -3.00952
 50 Ti    0.00012    0.00217    3.23977
 51 O    -2.33907   -0.00035   -1.01769
 52 O     2.33880   -0.00030   -1.01760
 53 O    -0.00136    0.01593    0.69749
 54 O    -0.00039   -0.00043   -1.94688
 55 Ti    0.00563   -0.00945    2.37895
 56 Ti   -0.00522   -0.05411   -0.29902
 57 O    -0.70953    0.02988   -0.04071
 58 O     0.70263    0.02713   -0.05538
 59 O    -0.00855    0.04720   -1.24802
 60 O     0.00584   -0.00940   -0.00140
 61 Ti   -0.00410   -0.00953   -0.01849
 62 Ti   -0.00506    0.00467    0.01721
 63 O    -0.00103   -0.01575    0.00672
 64 O     0.00461    0.00207   -0.00452
 65 O     0.01327   -0.00858    0.00938
 66 O     0.00085    0.00080   -0.03141
 67 Ti    0.00189    0.02505    0.02622
 68 Ti    0.01033   -0.02206    0.02187
 69 O    -0.01116    0.00642   -0.00914
 70 O     0.01427    0.00831   -0.00478
 71 O     0.00228   -0.03442   -0.01596
 72 N    -0.01643    0.13670    0.31679
 73 N     0.05618   -0.21108   -0.33683
 74 O    -0.00779    0.00973    0.00333

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.263978    1.675875   25.242838    ( 0.0000,  0.0000,  0.0000)
  73 N      3.257611    2.075463   26.263855    ( 0.0000,  0.0000,  0.0000)
  74 O      3.253360    4.542845   23.629418    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:37:24  -3.03   +inf  -616.891189    5      1      
iter:   2  11:39:39  -2.99  -2.68  -616.898677    4      1      
iter:   3  11:41:54  -3.55  -2.58  -616.797222    4      1      
iter:   4  11:44:09  -4.29  -3.07  -616.771247    3      1      
iter:   5  11:46:24  -3.65  -3.34  -616.759980    3      1      
iter:   6  11:48:39  -3.94  -3.23  -616.759283    4      1      
iter:   7  11:50:54  -4.39  -3.57  -616.762922    3      1      
iter:   8  11:53:05  -4.55  -3.73  -616.760396    4      1      
iter:   9  11:55:16  -4.30  -3.98  -616.758866    4      1      
iter:  10  11:57:25  -5.04  -3.98  -616.759591    3      1      
iter:  11  11:59:33  -5.31  -4.01  -616.759162    3      1      
iter:  12  12:01:40  -5.54  -4.07  -616.758887    3      1      
iter:  13  12:03:46  -5.43  -4.29  -616.758710    3      1      
iter:  14  12:05:54  -5.67  -4.32  -616.758648    3      1      
iter:  15  12:08:04  -5.55  -4.40  -616.758537    2      1      
iter:  16  12:10:20  -6.10  -4.53  -616.758885    3      1      
iter:  17  12:12:35  -6.19  -4.68  -616.758605    3      1      
iter:  18  12:14:50  -6.43  -4.65  -616.758728    3      1      
iter:  19  12:17:05  -6.63  -4.77  -616.758772    3      1      
iter:  20  12:19:20  -6.43  -5.00  -616.758789    3      1      
iter:  21  12:21:35  -6.55  -5.02  -616.758741    3      1      
iter:  22  12:23:50  -7.04  -5.19  -616.758702    2      1      
iter:  23  12:26:05  -7.08  -5.32  -616.758752    2      1      
iter:  24  12:28:20  -7.48  -5.39  -616.758722    2      1      

Converged after 24 iterations.

Dipole moment: (-48.249876, -51.176158, -0.889951) |e|*Ang

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

Kinetic:       +668.834945
Potential:     -828.204666
External:        +0.000000
XC:            -488.739409
Entropy (-ST):   -0.515645
Local:          +31.608230
--------------------------
Free energy:   -617.016545
Extrapolated:  -616.758722

Fermi level: -7.57661

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.75002    0.18887
  0   295     -7.62368    0.13679
  0   296     -7.44784    0.04805
  0   297     -6.42515    0.00000

  1   294     -7.73174    0.36671
  1   295     -7.70426    0.34749
  1   296     -7.50506    0.14595
  1   297     -6.19735    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98023
  1 Ti   -0.00009    0.00525   -3.01712
  2 Ti    0.00009   -0.00124    3.23940
  3 O    -2.34000   -0.00033   -1.01872
  4 O     2.33974   -0.00034   -1.01868
  5 O    -0.00017   -0.00498    0.67292
  6 O    -0.00034    0.00372   -1.94757
  7 Ti    0.00349    0.00263    2.35747
  8 Ti   -0.00209    0.08504   -0.26791
  9 O    -0.65931    0.00310   -0.08217
 10 O     0.65334    0.00997   -0.09350
 11 O    -0.01014    0.02177   -1.24342
 12 O     0.00021    0.00242    0.00416
 13 Ti   -0.00035   -0.00382   -0.01218
 14 Ti   -0.00139   -0.02548    0.01946
 15 O    -0.00285   -0.02210    0.00022
 16 O     0.00764   -0.01002   -0.01086
 17 O     0.01067    0.00450    0.01377
 18 O     0.01268   -0.01180   -0.01161
 19 Ti    0.00429   -0.00740    0.01863
 20 Ti   -0.00485    0.00644   -0.17629
 21 O    -0.03744    0.03385    0.04999
 22 O     0.03721    0.03487    0.03040
 23 O    -0.00956    0.00546    0.00125
 24 O     0.00002    0.00206    1.97947
 25 Ti    0.00001   -0.00666   -3.00352
 26 Ti    0.00011   -0.00026    3.23777
 27 O    -2.33937    0.00081   -1.01818
 28 O     2.33910    0.00085   -1.01820
 29 O    -0.00083    0.00867    0.68257
 30 O    -0.00033    0.00418   -1.94629
 31 Ti    0.00235    0.01284    2.37907
 32 Ti   -0.00420   -0.02431   -0.25337
 33 O    -0.70139    0.02514   -0.05211
 34 O     0.69791    0.02192   -0.05891
 35 O    -0.01119    0.03597   -1.23844
 36 O     0.00078   -0.01655    0.00560
 37 Ti    0.00187    0.00576   -0.01527
 38 Ti    0.00032   -0.00050    0.00387
 39 O     0.00719   -0.00381    0.00306
 40 O     0.00365   -0.00125    0.00282
 41 O    -0.00267   -0.01772    0.01322
 42 O    -0.00153   -0.00625   -0.01191
 43 Ti    0.00183   -0.00616    0.01296
 44 Ti   -0.00070   -0.01719    0.00348
 45 O    -0.03183   -0.04429    0.03814
 46 O     0.03641   -0.04232    0.03075
 47 O    -0.00170    0.00828    0.00016
 48 O     0.00006   -0.00051    1.98179
 49 Ti   -0.00014   -0.00082   -3.01003
 50 Ti    0.00012    0.00218    3.23892
 51 O    -2.33888   -0.00035   -1.01795
 52 O     2.33860   -0.00030   -1.01786
 53 O    -0.00136    0.01592    0.69749
 54 O    -0.00039   -0.00042   -1.94710
 55 Ti    0.00563   -0.00944    2.37867
 56 Ti   -0.00522   -0.05418   -0.29916
 57 O    -0.70939    0.02988   -0.04071
 58 O     0.70249    0.02713   -0.05538
 59 O    -0.00855    0.04719   -1.24766
 60 O     0.00584   -0.00953   -0.00170
 61 Ti   -0.00410   -0.00928   -0.01857
 62 Ti   -0.00505    0.00481    0.01664
 63 O    -0.00085   -0.01570    0.00668
 64 O     0.00442    0.00212   -0.00456
 65 O     0.01327   -0.00869    0.00917
 66 O     0.00086    0.00079   -0.03107
 67 Ti    0.00194    0.02377    0.02727
 68 Ti    0.01032   -0.02219    0.02273
 69 O    -0.01158    0.00565   -0.00856
 70 O     0.01470    0.00754   -0.00431
 71 O     0.00228   -0.03418   -0.01409
 72 N    -0.03196   -0.42398   -1.10040
 73 N     0.04157    0.35480    1.07558
 74 O    -0.00690    0.00840    0.00284

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.263846    1.674557   25.238980    ( 0.0000,  0.0000,  0.0000)
  73 N      3.257732    2.077533   26.268392    ( 0.0000,  0.0000,  0.0000)
  74 O      3.253329    4.542881   23.629430    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:21:41  -3.15   +inf  -616.825000    5      1      
iter:   2  13:23:56  -3.28  -2.78  -616.892000    3      1      
iter:   3  13:26:12  -4.15  -2.76  -616.784201    4      1      
iter:   4  13:28:27  -4.77  -3.28  -616.783650    2      1      
iter:   5  13:30:42  -4.76  -3.29  -616.776936    3      1      
iter:   6  13:32:57  -4.06  -3.41  -616.762874    4      1      
iter:   7  13:35:13  -4.58  -3.57  -616.771302    3      1      
iter:   8  13:37:29  -4.37  -3.57  -616.763737    4      1      
iter:   9  13:39:44  -4.61  -3.99  -616.762590    3      1      
iter:  10  13:41:59  -4.88  -3.96  -616.763274    3      1      
iter:  11  13:44:15  -5.22  -4.12  -616.763626    3      1      
iter:  12  13:46:30  -5.37  -4.17  -616.763325    3      1      
iter:  13  13:48:45  -5.39  -4.29  -616.763427    3      1      
iter:  14  13:51:01  -5.63  -4.31  -616.763063    3      1      
iter:  15  13:53:17  -6.02  -4.47  -616.763178    2      1      
iter:  16  13:55:33  -6.26  -4.65  -616.763141    2      1      
iter:  17  13:57:47  -6.77  -4.77  -616.763221    3      1      
iter:  18  13:59:58  -6.81  -4.84  -616.763108    3      1      
iter:  19  14:02:08  -6.65  -4.89  -616.763150    3      1      
iter:  20  14:04:15  -6.93  -5.09  -616.763133    2      1      
iter:  21  14:06:21  -7.25  -5.15  -616.763154    2      1      
iter:  22  14:08:28  -7.55  -5.25  -616.763183    2      1      

Converged after 22 iterations.

Dipole moment: (-48.249867, -51.178181, -0.886811) |e|*Ang

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

Kinetic:       +667.354410
Potential:     -827.025972
External:        +0.000000
XC:            -488.437930
Entropy (-ST):   -0.515600
Local:          +31.604109
--------------------------
Free energy:   -617.020983
Extrapolated:  -616.763183

Fermi level: -7.57393

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.74743    0.18890
  0   295     -7.62098    0.13678
  0   296     -7.44516    0.04805
  0   297     -6.42253    0.00000

  1   294     -7.72907    0.36671
  1   295     -7.70156    0.34747
  1   296     -7.50237    0.14594
  1   297     -6.19473    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98137
  1 Ti   -0.00009    0.00524   -3.01604
  2 Ti    0.00009   -0.00123    3.23988
  3 O    -2.34026   -0.00033   -1.01803
  4 O     2.34000   -0.00034   -1.01799
  5 O    -0.00017   -0.00498    0.67347
  6 O    -0.00034    0.00373   -1.94735
  7 Ti    0.00348    0.00261    2.35785
  8 Ti   -0.00209    0.08507   -0.26763
  9 O    -0.65936    0.00310   -0.08185
 10 O     0.65339    0.00997   -0.09318
 11 O    -0.01014    0.02178   -1.24300
 12 O     0.00021    0.00256    0.00475
 13 Ti   -0.00035   -0.00381   -0.01143
 14 Ti   -0.00140   -0.02550    0.01997
 15 O    -0.00280   -0.02210    0.00075
 16 O     0.00759   -0.01002   -0.01034
 17 O     0.01068    0.00446    0.01419
 18 O     0.01268   -0.01182   -0.01154
 19 Ti    0.00428   -0.00783    0.01679
 20 Ti   -0.00487    0.00630   -0.17728
 21 O    -0.03739    0.03366    0.04856
 22 O     0.03715    0.03468    0.02896
 23 O    -0.00957    0.00563   -0.00100
 24 O     0.00002    0.00206    1.98063
 25 Ti    0.00001   -0.00666   -3.00244
 26 Ti    0.00011   -0.00026    3.23826
 27 O    -2.33964    0.00081   -1.01748
 28 O     2.33937    0.00085   -1.01751
 29 O    -0.00083    0.00867    0.68316
 30 O    -0.00033    0.00418   -1.94606
 31 Ti    0.00235    0.01290    2.37946
 32 Ti   -0.00420   -0.02431   -0.25309
 33 O    -0.70143    0.02515   -0.05178
 34 O     0.69795    0.02193   -0.05858
 35 O    -0.01119    0.03597   -1.23796
 36 O     0.00078   -0.01656    0.00622
 37 Ti    0.00187    0.00564   -0.01474
 38 Ti    0.00031   -0.00054    0.00407
 39 O     0.00726   -0.00381    0.00353
 40 O     0.00358   -0.00125    0.00328
 41 O    -0.00267   -0.01775    0.01320
 42 O    -0.00153   -0.00629   -0.01209
 43 Ti    0.00184   -0.00621    0.01110
 44 Ti   -0.00076   -0.01689    0.00213
 45 O    -0.03184   -0.04411    0.03655
 46 O     0.03641   -0.04214    0.02913
 47 O    -0.00171    0.00886   -0.00274
 48 O     0.00006   -0.00051    1.98293
 49 Ti   -0.00014   -0.00082   -3.00895
 50 Ti    0.00012    0.00217    3.23941
 51 O    -2.33915   -0.00035   -1.01725
 52 O     2.33887   -0.00030   -1.01716
 53 O    -0.00136    0.01592    0.69805
 54 O    -0.00039   -0.00043   -1.94688
 55 Ti    0.00563   -0.00948    2.37906
 56 Ti   -0.00522   -0.05421   -0.29888
 57 O    -0.70943    0.02988   -0.04038
 58 O     0.70253    0.02713   -0.05505
 59 O    -0.00855    0.04719   -1.24722
 60 O     0.00584   -0.00966   -0.00109
 61 Ti   -0.00410   -0.00916   -0.01808
 62 Ti   -0.00505    0.00487    0.01706
 63 O    -0.00079   -0.01569    0.00715
 64 O     0.00436    0.00213   -0.00409
 65 O     0.01328   -0.00865    0.00952
 66 O     0.00086    0.00082   -0.03106
 67 Ti    0.00193    0.02419    0.02579
 68 Ti    0.01032   -0.02232    0.02157
 69 O    -0.01178    0.00558   -0.00919
 70 O     0.01487    0.00747   -0.00494
 71 O     0.00228   -0.03481   -0.01630
 72 N    -0.02014    0.05113    0.12049
 73 N     0.05428   -0.14138   -0.14404
 74 O    -0.00662    0.00729    0.00439

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.263557    1.675818   25.241529    ( 0.0000,  0.0000,  0.0000)
  73 N      3.258444    2.076297   26.266499    ( 0.0000,  0.0000,  0.0000)
  74 O      3.253231    4.542986   23.629493    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:56:03  -3.67   +inf  -616.795323    5      1      
iter:   2  14:58:18  -3.65  -3.00  -616.789878    4      1      
iter:   3  15:00:33  -4.23  -2.81  -616.770764    3      1      
iter:   4  15:02:48  -5.00  -3.51  -616.763788    3      1      
iter:   5  15:05:03  -4.41  -3.71  -616.759843    3      1      
iter:   6  15:07:19  -4.77  -3.62  -616.763382    3      1      
iter:   7  15:09:34  -5.16  -4.10  -616.762688    3      1      
iter:   8  15:11:49  -5.28  -4.21  -616.762296    3      1      
iter:   9  15:14:03  -5.13  -4.32  -616.762824    3      1      
iter:  10  15:16:18  -5.72  -4.25  -616.762406    3      1      
iter:  11  15:18:33  -6.17  -4.42  -616.762355    2      1      
iter:  12  15:20:48  -6.13  -4.51  -616.762002    2      1      
iter:  13  15:23:04  -6.23  -4.53  -616.762056    3      1      
iter:  14  15:25:18  -6.28  -4.70  -616.762181    3      1      
iter:  15  15:27:33  -6.70  -4.86  -616.762139    2      1      
iter:  16  15:29:48  -7.07  -4.91  -616.762235    3      1      
iter:  17  15:32:03  -7.23  -5.16  -616.762207    3      1      
iter:  18  15:34:18  -7.28  -5.25  -616.762224    3      1      
iter:  19  15:36:33  -7.63  -5.28  -616.762187    2      1      

Converged after 19 iterations.

Dipole moment: (-48.249880, -51.176627, -0.889144) |e|*Ang

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

Kinetic:       +668.143314
Potential:     -827.651085
External:        +0.000000
XC:            -488.603209
Entropy (-ST):   -0.515660
Local:          +31.606623
--------------------------
Free energy:   -617.020016
Extrapolated:  -616.762187

Fermi level: -7.57591

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.74931    0.18887
  0   295     -7.62296    0.13678
  0   296     -7.44716    0.04806
  0   297     -6.42448    0.00000

  1   294     -7.73102    0.36670
  1   295     -7.70357    0.34750
  1   296     -7.50438    0.14597
  1   297     -6.19668    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.97993
  1 Ti   -0.00009    0.00525   -3.01751
  2 Ti    0.00009   -0.00124    3.23912
  3 O    -2.33997   -0.00033   -1.01893
  4 O     2.33972   -0.00033   -1.01890
  5 O    -0.00017   -0.00498    0.67297
  6 O    -0.00034    0.00372   -1.94751
  7 Ti    0.00349    0.00262    2.35766
  8 Ti   -0.00209    0.08505   -0.26792
  9 O    -0.65930    0.00310   -0.08212
 10 O     0.65332    0.00997   -0.09345
 11 O    -0.01014    0.02176   -1.24338
 12 O     0.00021    0.00241    0.00415
 13 Ti   -0.00036   -0.00384   -0.01231
 14 Ti   -0.00139   -0.02554    0.01922
 15 O    -0.00293   -0.02211    0.00018
 16 O     0.00773   -0.01003   -0.01089
 17 O     0.01067    0.00447    0.01350
 18 O     0.01268   -0.01182   -0.01164
 19 Ti    0.00431   -0.00738    0.01939
 20 Ti   -0.00489    0.00618   -0.17593
 21 O    -0.03749    0.03386    0.05082
 22 O     0.03727    0.03487    0.03120
 23 O    -0.00959    0.00539    0.00109
 24 O     0.00002    0.00206    1.97918
 25 Ti    0.00001   -0.00666   -3.00391
 26 Ti    0.00011   -0.00026    3.23749
 27 O    -2.33935    0.00081   -1.01839
 28 O     2.33908    0.00085   -1.01842
 29 O    -0.00083    0.00867    0.68262
 30 O    -0.00033    0.00417   -1.94623
 31 Ti    0.00235    0.01285    2.37926
 32 Ti   -0.00420   -0.02430   -0.25335
 33 O    -0.70138    0.02514   -0.05207
 34 O     0.69790    0.02192   -0.05887
 35 O    -0.01119    0.03597   -1.23838
 36 O     0.00078   -0.01654    0.00561
 37 Ti    0.00187    0.00572   -0.01554
 38 Ti    0.00032   -0.00046    0.00347
 39 O     0.00713   -0.00383    0.00300
 40 O     0.00371   -0.00127    0.00276
 41 O    -0.00268   -0.01770    0.01300
 42 O    -0.00154   -0.00619   -0.01213
 43 Ti    0.00185   -0.00697    0.01347
 44 Ti   -0.00087   -0.01703    0.00612
 45 O    -0.03189   -0.04435    0.03911
 46 O     0.03645   -0.04239    0.03157
 47 O    -0.00177    0.00830    0.00009
 48 O     0.00006   -0.00051    1.98150
 49 Ti   -0.00014   -0.00082   -3.01042
 50 Ti    0.00012    0.00218    3.23864
 51 O    -2.33886   -0.00035   -1.01817
 52 O     2.33858   -0.00030   -1.01808
 53 O    -0.00136    0.01593    0.69754
 54 O    -0.00039   -0.00041   -1.94704
 55 Ti    0.00563   -0.00944    2.37888
 56 Ti   -0.00522   -0.05419   -0.29914
 57 O    -0.70938    0.02988   -0.04066
 58 O     0.70248    0.02713   -0.05533
 59 O    -0.00855    0.04720   -1.24760
 60 O     0.00584   -0.00954   -0.00170
 61 Ti   -0.00410   -0.00921   -0.01885
 62 Ti   -0.00505    0.00482    0.01636
 63 O    -0.00091   -0.01567    0.00662
 64 O     0.00449    0.00215   -0.00462
 65 O     0.01327   -0.00868    0.00893
 66 O     0.00086    0.00076   -0.03111
 67 Ti    0.00193    0.02453    0.02778
 68 Ti    0.01032   -0.02186    0.02339
 69 O    -0.01151    0.00577   -0.00778
 70 O     0.01461    0.00767   -0.00365
 71 O     0.00227   -0.03413   -0.01390
 72 N    -0.02780   -0.20946   -0.55683
 73 N     0.04898    0.13390    0.53533
 74 O    -0.00584    0.00783   -0.00066

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.263253    1.675656   25.240235    ( 0.0000,  0.0000,  0.0000)
  73 N      3.259027    2.077087   26.268787    ( 0.0000,  0.0000,  0.0000)
  74 O      3.253146    4.543085   23.629523    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:12:05  -3.92   +inf  -616.770251    4      1      
iter:   2  16:14:23  -3.96  -3.14  -616.805704    3      1      
iter:   3  16:16:45  -4.65  -3.01  -616.766425    4      1      
iter:   4  16:19:13  -4.89  -3.84  -616.763493    3      1      
iter:   5  16:21:42  -5.55  -3.98  -616.765671    3      1      
iter:   6  16:24:10  -5.00  -3.92  -616.763329    4      1      
iter:   7  16:26:39  -5.03  -4.34  -616.764236    3      1      
iter:   8  16:29:07  -5.18  -4.23  -616.763325    3      1      
iter:   9  16:31:35  -5.70  -4.52  -616.763389    2      1      
iter:  10  16:34:04  -6.38  -4.56  -616.763452    2      1      
iter:  11  16:36:32  -6.41  -4.63  -616.763386    3      1      
iter:  12  16:39:01  -6.55  -4.75  -616.763424    3      1      
iter:  13  16:41:29  -6.57  -4.78  -616.763265    3      1      
iter:  14  16:43:59  -6.33  -4.95  -616.763328    2      1      
iter:  15  16:46:27  -7.19  -5.08  -616.763328    2      1      
iter:  16  16:48:56  -7.53  -5.10  -616.763333    2      1      

Converged after 16 iterations.

Dipole moment: (-48.249874, -51.179024, -0.885123) |e|*Ang

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

Kinetic:       +667.558818
Potential:     -827.187247
External:        +0.000000
XC:            -488.480224
Entropy (-ST):   -0.515632
Local:          +31.603136
--------------------------
Free energy:   -617.021149
Extrapolated:  -616.763333

Fermi level: -7.57242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.74589    0.18889
  0   295     -7.61946    0.13677
  0   296     -7.44367    0.04806
  0   297     -6.42104    0.00000

  1   294     -7.72753    0.36670
  1   295     -7.70007    0.34749
  1   296     -7.50089    0.14597
  1   297     -6.19324    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98075
  1 Ti   -0.00009    0.00525   -3.01643
  2 Ti    0.00009   -0.00124    3.23951
  3 O    -2.34008   -0.00033   -1.01838
  4 O     2.33982   -0.00034   -1.01834
  5 O    -0.00017   -0.00499    0.67316
  6 O    -0.00034    0.00372   -1.94762
  7 Ti    0.00349    0.00263    2.35779
  8 Ti   -0.00209    0.08505   -0.26748
  9 O    -0.65931    0.00310   -0.08225
 10 O     0.65334    0.00998   -0.09358
 11 O    -0.01014    0.02177   -1.24325
 12 O     0.00021    0.00247    0.00437
 13 Ti   -0.00036   -0.00381   -0.01200
 14 Ti   -0.00139   -0.02553    0.01942
 15 O    -0.00283   -0.02210    0.00023
 16 O     0.00762   -0.01003   -0.01085
 17 O     0.01067    0.00445    0.01388
 18 O     0.01268   -0.01173   -0.01144
 19 Ti    0.00433   -0.00770    0.01840
 20 Ti   -0.00492    0.00633   -0.17600
 21 O    -0.03764    0.03387    0.04943
 22 O     0.03741    0.03487    0.02979
 23 O    -0.00959    0.00552    0.00272
 24 O     0.00002    0.00206    1.98001
 25 Ti    0.00001   -0.00667   -3.00284
 26 Ti    0.00011   -0.00026    3.23788
 27 O    -2.33945    0.00081   -1.01784
 28 O     2.33918    0.00085   -1.01786
 29 O    -0.00083    0.00867    0.68282
 30 O    -0.00033    0.00417   -1.94634
 31 Ti    0.00235    0.01285    2.37938
 32 Ti   -0.00420   -0.02432   -0.25293
 33 O    -0.70139    0.02513   -0.05219
 34 O     0.69791    0.02191   -0.05900
 35 O    -0.01119    0.03597   -1.23824
 36 O     0.00078   -0.01655    0.00583
 37 Ti    0.00187    0.00567   -0.01523
 38 Ti    0.00032   -0.00052    0.00366
 39 O     0.00725   -0.00381    0.00301
 40 O     0.00359   -0.00125    0.00277
 41 O    -0.00268   -0.01774    0.01333
 42 O    -0.00153   -0.00627   -0.01189
 43 Ti    0.00188   -0.00644    0.01238
 44 Ti   -0.00096   -0.01702    0.00566
 45 O    -0.03214   -0.04410    0.03758
 46 O     0.03669   -0.04214    0.02997
 47 O    -0.00179    0.00837   -0.00016
 48 O     0.00006   -0.00052    1.98231
 49 Ti   -0.00014   -0.00082   -3.00935
 50 Ti    0.00012    0.00218    3.23903
 51 O    -2.33896   -0.00035   -1.01761
 52 O     2.33868   -0.00030   -1.01752
 53 O    -0.00136    0.01593    0.69773
 54 O    -0.00039   -0.00041   -1.94715
 55 Ti    0.00563   -0.00945    2.37899
 56 Ti   -0.00522   -0.05418   -0.29873
 57 O    -0.70940    0.02988   -0.04080
 58 O     0.70250    0.02713   -0.05546
 59 O    -0.00855    0.04720   -1.24747
 60 O     0.00583   -0.00960   -0.00149
 61 Ti   -0.00410   -0.00918   -0.01859
 62 Ti   -0.00504    0.00490    0.01653
 63 O    -0.00080   -0.01570    0.00661
 64 O     0.00436    0.00212   -0.00464
 65 O     0.01327   -0.00858    0.00935
 66 O     0.00086    0.00073   -0.03090
 67 Ti    0.00193    0.02428    0.02650
 68 Ti    0.01031   -0.02225    0.02253
 69 O    -0.01187    0.00533   -0.00925
 70 O     0.01495    0.00722   -0.00519
 71 O     0.00228   -0.03432   -0.01376
 72 N    -0.02067   -0.02793   -0.06556
 73 N     0.04733   -0.07377    0.04204
 74 O    -0.00522    0.00409    0.00401

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.262577    1.676530   25.240890    ( 0.0000,  0.0000,  0.0000)
  73 N      3.260411    2.077014   26.270313    ( 0.0000,  0.0000,  0.0000)
  74 O      3.252954    4.543258   23.629651    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:15:42  -4.61   +inf  -616.762154    3      1      
iter:   2  17:18:11  -4.90  -3.82  -616.769132    3      1      
iter:   3  17:20:39  -5.26  -3.62  -616.763378    3      1      
iter:   4  17:23:08  -5.61  -4.77  -616.763539    2      1      
iter:   5  17:25:36  -5.67  -4.74  -616.763366    3      1      
iter:   6  17:28:05  -5.71  -5.10  -616.763406    3      1      
iter:   7  17:30:33  -5.84  -5.13  -616.763377    3      1      
iter:   8  17:33:01  -6.03  -5.25  -616.763397    2      1      
iter:   9  17:35:29  -6.35  -5.31  -616.763391    2      1      
iter:  10  17:37:57  -6.23  -5.32  -616.763370    2      1      
iter:  11  17:40:26  -6.59  -5.15  -616.763409    2      1      
iter:  12  17:42:54  -6.80  -5.40  -616.763414    2      1      
iter:  13  17:45:23  -6.90  -5.45  -616.763362    2      1      
iter:  14  17:47:51  -7.20  -5.48  -616.763411    2      1      
iter:  15  17:50:20  -6.97  -5.53  -616.763427    2      1      
iter:  16  17:52:49  -7.36  -5.40  -616.763388    2      1      
iter:  17  17:55:13  -7.28  -5.67  -616.763383    2      1      
iter:  18  17:57:31  -7.64  -5.69  -616.763380    2      1      

Converged after 18 iterations.

Dipole moment: (-48.249878, -51.177029, -0.888299) |e|*Ang

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

Kinetic:       +667.461987
Potential:     -827.108857
External:        +0.000000
XC:            -488.463681
Entropy (-ST):   -0.515699
Local:          +31.605021
--------------------------
Free energy:   -617.021229
Extrapolated:  -616.763380

Fermi level: -7.57526

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.74864    0.18887
  0   295     -7.62237    0.13681
  0   296     -7.44655    0.04808
  0   297     -6.42383    0.00000

  1   294     -7.73040    0.36672
  1   295     -7.70296    0.34753
  1   296     -7.50377    0.14601
  1   297     -6.19603    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98030
  1 Ti   -0.00009    0.00525   -3.01718
  2 Ti    0.00009   -0.00124    3.23930
  3 O    -2.34008   -0.00033   -1.01868
  4 O     2.33982   -0.00033   -1.01865
  5 O    -0.00017   -0.00499    0.67306
  6 O    -0.00034    0.00372   -1.94751
  7 Ti    0.00349    0.00265    2.35783
  8 Ti   -0.00210    0.08505   -0.26767
  9 O    -0.65930    0.00310   -0.08211
 10 O     0.65333    0.00998   -0.09344
 11 O    -0.01014    0.02177   -1.24330
 12 O     0.00021    0.00245    0.00423
 13 Ti   -0.00036   -0.00382   -0.01234
 14 Ti   -0.00139   -0.02547    0.01910
 15 O    -0.00288   -0.02211    0.00013
 16 O     0.00767   -0.01003   -0.01094
 17 O     0.01068    0.00449    0.01395
 18 O     0.01267   -0.01176   -0.01154
 19 Ti    0.00437   -0.00746    0.01872
 20 Ti   -0.00496    0.00600   -0.17675
 21 O    -0.03757    0.03382    0.04963
 22 O     0.03736    0.03480    0.02994
 23 O    -0.00966    0.00548    0.00043
 24 O     0.00002    0.00206    1.97954
 25 Ti    0.00001   -0.00667   -3.00359
 26 Ti    0.00011   -0.00027    3.23766
 27 O    -2.33945    0.00081   -1.01814
 28 O     2.33918    0.00085   -1.01817
 29 O    -0.00083    0.00867    0.68272
 30 O    -0.00033    0.00417   -1.94623
 31 Ti    0.00235    0.01282    2.37943
 32 Ti   -0.00420   -0.02432   -0.25311
 33 O    -0.70138    0.02514   -0.05205
 34 O     0.69790    0.02192   -0.05885
 35 O    -0.01118    0.03596   -1.23832
 36 O     0.00078   -0.01655    0.00572
 37 Ti    0.00187    0.00571   -0.01559
 38 Ti    0.00031   -0.00049    0.00347
 39 O     0.00719   -0.00382    0.00293
 40 O     0.00365   -0.00126    0.00269
 41 O    -0.00268   -0.01771    0.01330
 42 O    -0.00155   -0.00624   -0.01197
 43 Ti    0.00190   -0.00653    0.01286
 44 Ti   -0.00121   -0.01635    0.00916
 45 O    -0.03238   -0.04358    0.03820
 46 O     0.03692   -0.04160    0.03033
 47 O    -0.00188    0.00853   -0.00102
 48 O     0.00006   -0.00051    1.98186
 49 Ti   -0.00014   -0.00081   -3.01011
 50 Ti    0.00012    0.00219    3.23882
 51 O    -2.33896   -0.00035   -1.01792
 52 O     2.33869   -0.00030   -1.01783
 53 O    -0.00136    0.01593    0.69763
 54 O    -0.00039   -0.00042   -1.94704
 55 Ti    0.00563   -0.00943    2.37902
 56 Ti   -0.00523   -0.05417   -0.29891
 57 O    -0.70938    0.02988   -0.04066
 58 O     0.70248    0.02713   -0.05532
 59 O    -0.00855    0.04720   -1.24753
 60 O     0.00583   -0.00956   -0.00162
 61 Ti   -0.00410   -0.00922   -0.01893
 62 Ti   -0.00504    0.00480    0.01624
 63 O    -0.00086   -0.01568    0.00655
 64 O     0.00443    0.00214   -0.00469
 65 O     0.01327   -0.00867    0.00934
 66 O     0.00085    0.00075   -0.03099
 67 Ti    0.00192    0.02417    0.02729
 68 Ti    0.01032   -0.02177    0.02247
 69 O    -0.01210    0.00496   -0.00855
 70 O     0.01517    0.00687   -0.00471
 71 O     0.00226   -0.03449   -0.01484
 72 N    -0.01756   -0.00129    0.00465
 73 N     0.03665   -0.09719   -0.01245
 74 O    -0.00343    0.00488   -0.00436

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.260801    1.678337   25.241268    ( 0.0000,  0.0000,  0.0000)
  73 N      3.263817    2.077454   26.276245    ( 0.0000,  0.0000,  0.0000)
  74 O      3.252492    4.543757   23.629718    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:21:47  -3.46   +inf  -616.775121    5      1      
iter:   2  18:24:05  -3.65  -3.04  -616.819425    3      1      
iter:   3  18:26:32  -4.25  -2.93  -616.767032    4      1      
iter:   4  18:29:01  -4.45  -3.69  -616.761927    3      1      
iter:   5  18:31:30  -4.86  -3.84  -616.765116    3      1      
iter:   6  18:33:58  -4.53  -3.81  -616.761997    4      1      
iter:   7  18:36:27  -4.46  -4.21  -616.763145    3      1      
iter:   8  18:38:54  -4.69  -4.10  -616.761918    3      1      
iter:   9  18:41:23  -5.06  -4.39  -616.762020    3      1      
iter:  10  18:43:51  -5.62  -4.45  -616.762128    2      1      
iter:  11  18:46:19  -5.84  -4.49  -616.761966    3      1      
iter:  12  18:48:47  -5.79  -4.62  -616.762082    3      1      
iter:  13  18:51:15  -6.12  -4.61  -616.761872    3      1      
iter:  14  18:53:44  -6.11  -4.81  -616.761926    3      1      
iter:  15  18:56:11  -6.62  -4.94  -616.761903    3      1      
iter:  16  18:58:40  -6.73  -5.06  -616.761947    3      1      
iter:  17  19:01:08  -6.96  -5.06  -616.761883    3      1      
iter:  18  19:03:37  -7.36  -5.15  -616.761910    2      1      
iter:  19  19:06:05  -7.48  -5.18  -616.761861    3      1      

Converged after 19 iterations.

Dipole moment: (-48.249895, -51.176499, -0.888738) |e|*Ang

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

Kinetic:       +666.708267
Potential:     -826.506803
External:        +0.000000
XC:            -488.309368
Entropy (-ST):   -0.515755
Local:          +31.603921
--------------------------
Free energy:   -617.019738
Extrapolated:  -616.761861

Fermi level: -7.57576

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.74908    0.18885
  0   295     -7.62294    0.13684
  0   296     -7.44709    0.04809
  0   297     -6.42430    0.00000

  1   294     -7.73095    0.36675
  1   295     -7.70350    0.34756
  1   296     -7.50432    0.14605
  1   297     -6.19650    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98055
  1 Ti   -0.00009    0.00524   -3.01686
  2 Ti    0.00009   -0.00123    3.23949
  3 O    -2.34008   -0.00033   -1.01860
  4 O     2.33982   -0.00034   -1.01856
  5 O    -0.00017   -0.00498    0.67300
  6 O    -0.00034    0.00373   -1.94760
  7 Ti    0.00349    0.00256    2.35786
  8 Ti   -0.00209    0.08506   -0.26777
  9 O    -0.65935    0.00307   -0.08213
 10 O     0.65338    0.00995   -0.09346
 11 O    -0.01014    0.02178   -1.24333
 12 O     0.00021    0.00244    0.00426
 13 Ti   -0.00037   -0.00387   -0.01219
 14 Ti   -0.00139   -0.02557    0.01928
 15 O    -0.00288   -0.02215    0.00006
 16 O     0.00767   -0.01008   -0.01100
 17 O     0.01068    0.00442    0.01426
 18 O     0.01267   -0.01188   -0.01148
 19 Ti    0.00452   -0.00752    0.01762
 20 Ti   -0.00514    0.00591   -0.17764
 21 O    -0.03759    0.03377    0.04859
 22 O     0.03741    0.03470    0.02876
 23 O    -0.00978    0.00528   -0.00103
 24 O     0.00002    0.00206    1.97980
 25 Ti    0.00001   -0.00666   -3.00326
 26 Ti    0.00011   -0.00025    3.23788
 27 O    -2.33946    0.00081   -1.01805
 28 O     2.33919    0.00085   -1.01807
 29 O    -0.00083    0.00868    0.68268
 30 O    -0.00033    0.00418   -1.94631
 31 Ti    0.00235    0.01295    2.37946
 32 Ti   -0.00420   -0.02427   -0.25321
 33 O    -0.70142    0.02518   -0.05206
 34 O     0.69794    0.02196   -0.05887
 35 O    -0.01118    0.03599   -1.23830
 36 O     0.00078   -0.01652    0.00576
 37 Ti    0.00188    0.00570   -0.01554
 38 Ti    0.00031   -0.00046    0.00328
 39 O     0.00720   -0.00377    0.00283
 40 O     0.00364   -0.00121    0.00259
 41 O    -0.00269   -0.01769    0.01333
 42 O    -0.00155   -0.00622   -0.01214
 43 Ti    0.00205   -0.00670    0.01182
 44 Ti   -0.00191   -0.01536    0.00980
 45 O    -0.03268   -0.04336    0.03749
 46 O     0.03715   -0.04136    0.02909
 47 O    -0.00207    0.00888   -0.00264
 48 O     0.00006   -0.00051    1.98212
 49 Ti   -0.00014   -0.00082   -3.00975
 50 Ti    0.00012    0.00217    3.23902
 51 O    -2.33897   -0.00035   -1.01782
 52 O     2.33869   -0.00030   -1.01773
 53 O    -0.00136    0.01591    0.69759
 54 O    -0.00039   -0.00044   -1.94713
 55 Ti    0.00563   -0.00948    2.37912
 56 Ti   -0.00523   -0.05423   -0.29899
 57 O    -0.70941    0.02987   -0.04064
 58 O     0.70251    0.02712   -0.05530
 59 O    -0.00855    0.04717   -1.24753
 60 O     0.00583   -0.00960   -0.00161
 61 Ti   -0.00409   -0.00918   -0.01896
 62 Ti   -0.00504    0.00487    0.01626
 63 O    -0.00085   -0.01565    0.00643
 64 O     0.00441    0.00216   -0.00481
 65 O     0.01327   -0.00863    0.00959
 66 O     0.00086    0.00085   -0.03092
 67 Ti    0.00197    0.02435    0.02643
 68 Ti    0.01026   -0.02173    0.02159
 69 O    -0.01234    0.00476   -0.00948
 70 O     0.01532    0.00669   -0.00607
 71 O     0.00226   -0.03463   -0.01622
 72 N    -0.00347    0.22000    0.62395
 73 N     0.00426   -0.34346   -0.61821
 74 O     0.00032    0.00072   -0.00670

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.259551    1.681012   25.245594    ( 0.0000,  0.0000,  0.0000)
  73 N      3.266055    2.075603   26.276676    ( 0.0000,  0.0000,  0.0000)
  74 O      3.252195    4.544123   23.629603    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:40:42  -3.49   +inf  -616.810602    4      1      
iter:   2  19:43:11  -3.46  -2.92  -616.810410    4      1      
iter:   3  19:45:39  -3.98  -2.74  -616.775448    3      1      
iter:   4  19:48:08  -4.67  -3.41  -616.766192    3      1      
iter:   5  19:50:37  -4.19  -3.69  -616.760865    3      1      
iter:   6  19:53:05  -4.54  -3.55  -616.764065    4      1      
iter:   7  19:55:33  -4.97  -4.08  -616.764035    3      1      
iter:   8  19:58:01  -5.09  -4.20  -616.763875    3      1      
iter:   9  20:00:30  -5.01  -4.30  -616.764092    3      1      
iter:  10  20:02:58  -5.62  -4.24  -616.763963    2      1      
iter:  11  20:05:24  -6.02  -4.27  -616.763925    2      1      
iter:  12  20:07:47  -5.65  -4.30  -616.763306    3      1      
iter:  13  20:10:09  -6.03  -4.48  -616.763734    3      1      
iter:  14  20:12:32  -6.18  -4.63  -616.763604    3      1      
iter:  15  20:14:51  -6.49  -4.71  -616.763619    3      1      
iter:  16  20:17:09  -6.53  -4.78  -616.763520    3      1      
iter:  17  20:19:24  -6.90  -4.93  -616.763569    3      1      
iter:  18  20:21:37  -7.02  -5.12  -616.763627    2      1      
iter:  19  20:23:50  -7.44  -5.20  -616.763547    2      1      

Converged after 19 iterations.

Dipole moment: (-48.249940, -51.175523, -0.889852) |e|*Ang

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

Kinetic:       +667.520056
Potential:     -827.151206
External:        +0.000000
XC:            -488.479626
Entropy (-ST):   -0.515747
Local:          +31.605103
--------------------------
Free energy:   -617.021421
Extrapolated:  -616.763547

Fermi level: -7.57676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.75006    0.18884
  0   295     -7.62394    0.13685
  0   296     -7.44807    0.04808
  0   297     -6.42525    0.00000

  1   294     -7.73196    0.36675
  1   295     -7.70448    0.34754
  1   296     -7.50530    0.14603
  1   297     -6.19745    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.97944
  1 Ti   -0.00009    0.00525   -3.01771
  2 Ti    0.00009   -0.00123    3.23866
  3 O    -2.33986   -0.00033   -1.01921
  4 O     2.33960   -0.00034   -1.01917
  5 O    -0.00017   -0.00498    0.67286
  6 O    -0.00034    0.00373   -1.94750
  7 Ti    0.00349    0.00261    2.35736
  8 Ti   -0.00209    0.08503   -0.26825
  9 O    -0.65938    0.00309   -0.08223
 10 O     0.65341    0.00997   -0.09357
 11 O    -0.01014    0.02176   -1.24346
 12 O     0.00021    0.00236    0.00421
 13 Ti   -0.00037   -0.00375   -0.01242
 14 Ti   -0.00139   -0.02553    0.01943
 15 O    -0.00291   -0.02214    0.00013
 16 O     0.00770   -0.01007   -0.01092
 17 O     0.01068    0.00438    0.01309
 18 O     0.01268   -0.01193   -0.01176
 19 Ti    0.00461   -0.00723    0.02017
 20 Ti   -0.00525    0.00600   -0.17525
 21 O    -0.03769    0.03398    0.05212
 22 O     0.03755    0.03489    0.03220
 23 O    -0.00988    0.00524    0.00211
 24 O     0.00002    0.00206    1.97868
 25 Ti    0.00001   -0.00666   -3.00412
 26 Ti    0.00011   -0.00026    3.23704
 27 O    -2.33923    0.00081   -1.01866
 28 O     2.33896    0.00085   -1.01869
 29 O    -0.00083    0.00867    0.68253
 30 O    -0.00033    0.00418   -1.94622
 31 Ti    0.00235    0.01287    2.37895
 32 Ti   -0.00420   -0.02431   -0.25372
 33 O    -0.70146    0.02515   -0.05219
 34 O     0.69798    0.02193   -0.05899
 35 O    -0.01119    0.03597   -1.23849
 36 O     0.00078   -0.01653    0.00568
 37 Ti    0.00188    0.00557   -0.01574
 38 Ti    0.00031   -0.00053    0.00356
 39 O     0.00715   -0.00383    0.00295
 40 O     0.00368   -0.00126    0.00271
 41 O    -0.00269   -0.01764    0.01277
 42 O    -0.00154   -0.00608   -0.01238
 43 Ti    0.00212   -0.00704    0.01459
 44 Ti   -0.00223   -0.01557    0.01083
 45 O    -0.03214   -0.04447    0.04135
 46 O     0.03661   -0.04246    0.03262
 47 O    -0.00221    0.00823    0.00138
 48 O     0.00006   -0.00050    1.98100
 49 Ti   -0.00014   -0.00082   -3.01063
 50 Ti    0.00012    0.00218    3.23819
 51 O    -2.33874   -0.00035   -1.01844
 52 O     2.33846   -0.00030   -1.01835
 53 O    -0.00136    0.01592    0.69744
 54 O    -0.00039   -0.00042   -1.94703
 55 Ti    0.00563   -0.00945    2.37855
 56 Ti   -0.00522   -0.05417   -0.29950
 57 O    -0.70946    0.02988   -0.04078
 58 O     0.70256    0.02712   -0.05545
 59 O    -0.00855    0.04719   -1.24769
 60 O     0.00584   -0.00950   -0.00164
 61 Ti   -0.00409   -0.00918   -0.01910
 62 Ti   -0.00504    0.00489    0.01638
 63 O    -0.00092   -0.01563    0.00660
 64 O     0.00448    0.00218   -0.00465
 65 O     0.01327   -0.00864    0.00871
 66 O     0.00086    0.00076   -0.03116
 67 Ti    0.00196    0.02442    0.02865
 68 Ti    0.01023   -0.02151    0.02433
 69 O    -0.01129    0.00585   -0.00720
 70 O     0.01426    0.00782   -0.00411
 71 O     0.00221   -0.03385   -0.01305
 72 N    -0.00429   -0.05327   -0.06883
 73 N    -0.00131   -0.06869    0.06659
 74 O     0.00209   -0.00108   -0.00302

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.259727    1.680733   25.245702    ( 0.0000,  0.0000,  0.0000)
  73 N      3.265492    2.075598   26.276881    ( 0.0000,  0.0000,  0.0000)
  74 O      3.252276    4.544045   23.629567    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:53:23  -5.50   +inf  -616.765676    3      1      
iter:   2  20:55:45  -5.57  -4.06  -616.761272    3      1      
iter:   3  20:58:08  -5.89  -3.82  -616.763740    3      1      
iter:   4  21:00:29  -6.46  -4.89  -616.763698    2      1      
iter:   5  21:02:52  -6.58  -4.96  -616.763641    3      1      
iter:   6  21:05:14  -6.48  -5.24  -616.763591    3      1      
iter:   7  21:07:35  -6.67  -5.52  -616.763621    2      1      
iter:   8  21:09:58  -6.89  -5.51  -616.763601    2      1      
iter:   9  21:12:19  -7.39  -5.51  -616.763621    2      1      
iter:  10  21:14:42  -7.60  -5.63  -616.763607    2      1      

Converged after 10 iterations.

Dipole moment: (-48.249909, -51.176728, -0.887867) |e|*Ang

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

Kinetic:       +667.530517
Potential:     -827.163535
External:        +0.000000
XC:            -488.476716
Entropy (-ST):   -0.515665
Local:          +31.603959
--------------------------
Free energy:   -617.021440
Extrapolated:  -616.763607

Fermi level: -7.57481

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.74823    0.18888
  0   295     -7.62192    0.13681
  0   296     -7.44608    0.04807
  0   297     -6.42337    0.00000

  1   294     -7.72998    0.36673
  1   295     -7.70248    0.34751
  1   296     -7.50330    0.14599
  1   297     -6.19557    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98043
  1 Ti   -0.00009    0.00525   -3.01696
  2 Ti    0.00009   -0.00123    3.23943
  3 O    -2.34008   -0.00033   -1.01862
  4 O     2.33982   -0.00034   -1.01858
  5 O    -0.00017   -0.00498    0.67307
  6 O    -0.00034    0.00373   -1.94752
  7 Ti    0.00349    0.00262    2.35759
  8 Ti   -0.00209    0.08504   -0.26787
  9 O    -0.65932    0.00310   -0.08215
 10 O     0.65335    0.00997   -0.09348
 11 O    -0.01014    0.02177   -1.24335
 12 O     0.00021    0.00244    0.00426
 13 Ti   -0.00037   -0.00378   -0.01212
 14 Ti   -0.00139   -0.02551    0.01949
 15 O    -0.00286   -0.02213    0.00026
 16 O     0.00766   -0.01006   -0.01080
 17 O     0.01068    0.00446    0.01395
 18 O     0.01268   -0.01182   -0.01155
 19 Ti    0.00458   -0.00732    0.01815
 20 Ti   -0.00522    0.00655   -0.17734
 21 O    -0.03761    0.03390    0.04995
 22 O     0.03745    0.03481    0.03004
 23 O    -0.00990    0.00538    0.00041
 24 O     0.00002    0.00206    1.97967
 25 Ti    0.00001   -0.00666   -3.00337
 26 Ti    0.00011   -0.00026    3.23780
 27 O    -2.33945    0.00081   -1.01808
 28 O     2.33918    0.00085   -1.01810
 29 O    -0.00083    0.00867    0.68274
 30 O    -0.00033    0.00417   -1.94624
 31 Ti    0.00235    0.01286    2.37919
 32 Ti   -0.00420   -0.02431   -0.25334
 33 O    -0.70140    0.02514   -0.05209
 34 O     0.69792    0.02192   -0.05890
 35 O    -0.01118    0.03597   -1.23836
 36 O     0.00078   -0.01653    0.00575
 37 Ti    0.00188    0.00567   -0.01527
 38 Ti    0.00031   -0.00053    0.00366
 39 O     0.00721   -0.00380    0.00307
 40 O     0.00363   -0.00123    0.00283
 41 O    -0.00269   -0.01768    0.01341
 42 O    -0.00154   -0.00620   -0.01189
 43 Ti    0.00211   -0.00648    0.01249
 44 Ti   -0.00224   -0.01516    0.00725
 45 O    -0.03265   -0.04363    0.03907
 46 O     0.03711   -0.04162    0.03041
 47 O    -0.00216    0.00861   -0.00104
 48 O     0.00006   -0.00051    1.98199
 49 Ti   -0.00014   -0.00082   -3.00988
 50 Ti    0.00012    0.00218    3.23895
 51 O    -2.33896   -0.00035   -1.01785
 52 O     2.33869   -0.00030   -1.01776
 53 O    -0.00136    0.01592    0.69765
 54 O    -0.00039   -0.00042   -1.94705
 55 Ti    0.00563   -0.00945    2.37879
 56 Ti   -0.00522   -0.05418   -0.29911
 57 O    -0.70940    0.02988   -0.04069
 58 O     0.70250    0.02713   -0.05536
 59 O    -0.00855    0.04720   -1.24758
 60 O     0.00584   -0.00955   -0.00159
 61 Ti   -0.00409   -0.00925   -0.01867
 62 Ti   -0.00504    0.00488    0.01643
 63 O    -0.00085   -0.01565    0.00668
 64 O     0.00441    0.00216   -0.00456
 65 O     0.01327   -0.00869    0.00939
 66 O     0.00086    0.00076   -0.03088
 67 Ti    0.00197    0.02397    0.02692
 68 Ti    0.01023   -0.02217    0.02221
 69 O    -0.01205    0.00498   -0.00875
 70 O     0.01501    0.00694   -0.00558
 71 O     0.00223   -0.03446   -0.01488
 72 N    -0.00699   -0.04687   -0.04503
 73 N    -0.00099   -0.08280    0.04422
 74 O     0.00225   -0.00181   -0.00100

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.259035    1.681689   25.248495    ( 0.0000,  0.0000,  0.0000)
  73 N      3.265804    2.074806   26.280256    ( 0.0000,  0.0000,  0.0000)
  74 O      3.252260    4.544099   23.629471    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:47:24  -4.27   +inf  -616.764311    2      1      
iter:   2  21:49:46  -4.86  -4.27  -616.762338    2      1      
iter:   3  21:52:08  -5.18  -4.06  -616.763726    2      1      
iter:   4  21:54:29  -5.42  -4.87  -616.763738    2      1      
iter:   5  21:56:52  -5.67  -4.84  -616.763631    2      1      
iter:   6  21:59:13  -5.38  -4.83  -616.763709    2      1      
iter:   7  22:01:35  -5.98  -4.84  -616.763746    2      1      
iter:   8  22:03:58  -6.23  -4.88  -616.763738    2      1      
iter:   9  22:06:20  -6.50  -4.89  -616.763562    2      1      
iter:  10  22:08:42  -5.83  -4.82  -616.763652    2      1      
iter:  11  22:11:04  -5.61  -5.09  -616.763655    2      1      
iter:  12  22:13:27  -5.64  -5.09  -616.763627    2      1      
iter:  13  22:15:49  -6.95  -5.17  -616.763645    2      1      
iter:  14  22:18:11  -6.11  -5.20  -616.763742    2      1      
iter:  15  22:20:36  -7.03  -5.01  -616.763737    2      1      
iter:  16  22:23:03  -6.93  -5.02  -616.763720    2      1      
iter:  17  22:25:32  -5.71  -5.01  -616.763745    3      1      
iter:  18  22:27:59  -6.08  -5.09  -616.763633    2      1      
iter:  19  22:30:27  -6.78  -5.20  -616.763699    2      1      
iter:  20  22:32:55  -5.81  -5.25  -616.763621    3      1      
iter:  21  22:35:22  -6.57  -5.20  -616.763684    2      1      
iter:  22  22:37:49  -6.62  -5.41  -616.763674    2      1      
iter:  23  22:40:12  -7.41  -5.59  -616.763664    2      1      

Converged after 23 iterations.

Dipole moment: (-48.249932, -51.176233, -0.888770) |e|*Ang

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

Kinetic:       +667.541091
Potential:     -827.171327
External:        +0.000000
XC:            -488.479569
Entropy (-ST):   -0.515650
Local:          +31.603966
--------------------------
Free energy:   -617.021489
Extrapolated:  -616.763664

Fermi level: -7.57555

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.74899    0.18888
  0   295     -7.62263    0.13680
  0   296     -7.44681    0.04807
  0   297     -6.42414    0.00000

  1   294     -7.73070    0.36673
  1   295     -7.70321    0.34750
  1   296     -7.50402    0.14598
  1   297     -6.19634    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98060
  1 Ti   -0.00009    0.00525   -3.01693
  2 Ti    0.00009   -0.00123    3.23964
  3 O    -2.34007   -0.00033   -1.01858
  4 O     2.33981   -0.00034   -1.01855
  5 O    -0.00017   -0.00498    0.67299
  6 O    -0.00034    0.00372   -1.94763
  7 Ti    0.00349    0.00261    2.35747
  8 Ti   -0.00209    0.08504   -0.26787
  9 O    -0.65934    0.00309   -0.08222
 10 O     0.65337    0.00997   -0.09355
 11 O    -0.01014    0.02177   -1.24346
 12 O     0.00021    0.00245    0.00415
 13 Ti   -0.00037   -0.00378   -0.01227
 14 Ti   -0.00138   -0.02551    0.01937
 15 O    -0.00288   -0.02214    0.00005
 16 O     0.00768   -0.01007   -0.01102
 17 O     0.01067    0.00440    0.01366
 18 O     0.01269   -0.01185   -0.01164
 19 Ti    0.00471   -0.00726    0.01871
 20 Ti   -0.00533    0.00666   -0.17643
 21 O    -0.03771    0.03399    0.05030
 22 O     0.03752    0.03492    0.03047
 23 O    -0.00971    0.00519    0.00043
 24 O     0.00002    0.00206    1.97986
 25 Ti    0.00001   -0.00666   -3.00334
 26 Ti    0.00011   -0.00026    3.23801
 27 O    -2.33945    0.00081   -1.01804
 28 O     2.33918    0.00085   -1.01806
 29 O    -0.00083    0.00867    0.68266
 30 O    -0.00033    0.00418   -1.94635
 31 Ti    0.00235    0.01287    2.37908
 32 Ti   -0.00420   -0.02430   -0.25332
 33 O    -0.70142    0.02515   -0.05216
 34 O     0.69794    0.02193   -0.05896
 35 O    -0.01118    0.03597   -1.23848
 36 O     0.00078   -0.01653    0.00562
 37 Ti    0.00188    0.00564   -0.01556
 38 Ti    0.00031   -0.00052    0.00353
 39 O     0.00718   -0.00379    0.00280
 40 O     0.00365   -0.00122    0.00256
 41 O    -0.00270   -0.01767    0.01311
 42 O    -0.00153   -0.00619   -0.01207
 43 Ti    0.00223   -0.00664    0.01298
 44 Ti   -0.00224   -0.01550    0.00536
 45 O    -0.03243   -0.04423    0.03926
 46 O     0.03687   -0.04226    0.03069
 47 O    -0.00211    0.00852   -0.00099
 48 O     0.00006   -0.00051    1.98216
 49 Ti   -0.00014   -0.00082   -3.00985
 50 Ti    0.00012    0.00218    3.23916
 51 O    -2.33896   -0.00035   -1.01781
 52 O     2.33868   -0.00030   -1.01772
 53 O    -0.00136    0.01593    0.69757
 54 O    -0.00039   -0.00042   -1.94716
 55 Ti    0.00563   -0.00946    2.37869
 56 Ti   -0.00522   -0.05419   -0.29911
 57 O    -0.70941    0.02988   -0.04075
 58 O     0.70252    0.02713   -0.05542
 59 O    -0.00855    0.04718   -1.24770
 60 O     0.00584   -0.00957   -0.00170
 61 Ti   -0.00409   -0.00921   -0.01894
 62 Ti   -0.00504    0.00486    0.01633
 63 O    -0.00087   -0.01567    0.00641
 64 O     0.00443    0.00214   -0.00483
 65 O     0.01327   -0.00864    0.00916
 66 O     0.00087    0.00079   -0.03100
 67 Ti    0.00201    0.02404    0.02714
 68 Ti    0.01021   -0.02224    0.02277
 69 O    -0.01171    0.00551   -0.00878
 70 O     0.01467    0.00747   -0.00559
 71 O     0.00228   -0.03424   -0.01472
 72 N     0.00080   -0.05145   -0.05222
 73 N    -0.00729   -0.07380    0.06429
 74 O     0.00173   -0.00176    0.00151

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.257960    1.683296   25.251624    ( 0.0000,  0.0000,  0.0000)
  73 N      3.267122    2.073908   26.284501    ( 0.0000,  0.0000,  0.0000)
  74 O      3.252094    4.544314   23.629408    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:59:09  -4.01   +inf  -616.763530    3      1      
iter:   2  23:01:24  -4.56  -4.42  -616.764484    2      1      
iter:   3  23:03:41  -4.86  -4.30  -616.763741    2      1      
iter:   4  23:05:58  -5.07  -4.77  -616.763723    2      1      
iter:   5  23:08:26  -5.34  -4.72  -616.763870    3      1      
iter:   6  23:10:54  -4.74  -4.76  -616.763652    3      1      
iter:   7  23:13:21  -5.46  -4.89  -616.763661    2      1      
iter:   8  23:15:49  -5.16  -4.93  -616.763647    3      1      
iter:   9  23:18:17  -6.08  -4.78  -616.763823    3      1      
iter:  10  23:20:45  -6.27  -5.09  -616.763695    2      1      
iter:  11  23:23:13  -6.53  -5.14  -616.763780    2      1      
iter:  12  23:25:41  -6.82  -5.14  -616.763718    2      1      
iter:  13  23:28:09  -6.29  -5.31  -616.763758    3      1      
iter:  14  23:30:37  -7.08  -5.40  -616.763740    2      1      
iter:  15  23:33:05  -6.88  -5.50  -616.763759    2      1      
iter:  16  23:35:33  -7.39  -5.38  -616.763774    2      1      
iter:  17  23:38:01  -7.48  -5.60  -616.763755    2      1      

Converged after 17 iterations.

Dipole moment: (-48.249953, -51.175957, -0.888951) |e|*Ang

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

Kinetic:       +667.527711
Potential:     -827.161092
External:        +0.000000
XC:            -488.476032
Entropy (-ST):   -0.515641
Local:          +31.603479
--------------------------
Free energy:   -617.021575
Extrapolated:  -616.763755

Fermi level: -7.57572

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.74917    0.18889
  0   295     -7.62280    0.13679
  0   296     -7.44698    0.04806
  0   297     -6.42432    0.00000

  1   294     -7.73088    0.36673
  1   295     -7.70339    0.34750
  1   296     -7.50420    0.14597
  1   297     -6.19652    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98065
  1 Ti   -0.00009    0.00525   -3.01700
  2 Ti    0.00009   -0.00123    3.23952
  3 O    -2.34012   -0.00033   -1.01861
  4 O     2.33986   -0.00034   -1.01858
  5 O    -0.00017   -0.00498    0.67305
  6 O    -0.00034    0.00372   -1.94753
  7 Ti    0.00349    0.00261    2.35772
  8 Ti   -0.00209    0.08506   -0.26771
  9 O    -0.65927    0.00310   -0.08213
 10 O     0.65330    0.00997   -0.09347
 11 O    -0.01014    0.02178   -1.24336
 12 O     0.00021    0.00246    0.00424
 13 Ti   -0.00037   -0.00378   -0.01216
 14 Ti   -0.00139   -0.02541    0.01946
 15 O    -0.00285   -0.02215    0.00022
 16 O     0.00764   -0.01008   -0.01083
 17 O     0.01069    0.00443    0.01386
 18 O     0.01266   -0.01180   -0.01156
 19 Ti    0.00467   -0.00730    0.01827
 20 Ti   -0.00531    0.00671   -0.17753
 21 O    -0.03752    0.03394    0.05014
 22 O     0.03739    0.03484    0.03017
 23 O    -0.00987    0.00525   -0.00006
 24 O     0.00002    0.00206    1.97990
 25 Ti    0.00001   -0.00666   -3.00341
 26 Ti    0.00011   -0.00026    3.23790
 27 O    -2.33949    0.00081   -1.01807
 28 O     2.33922    0.00085   -1.01810
 29 O    -0.00083    0.00867    0.68272
 30 O    -0.00033    0.00417   -1.94625
 31 Ti    0.00235    0.01288    2.37936
 32 Ti   -0.00420   -0.02430   -0.25312
 33 O    -0.70135    0.02515   -0.05206
 34 O     0.69787    0.02193   -0.05886
 35 O    -0.01118    0.03597   -1.23833
 36 O     0.00078   -0.01653    0.00571
 37 Ti    0.00189    0.00572   -0.01545
 38 Ti    0.00031   -0.00052    0.00361
 39 O     0.00718   -0.00376    0.00299
 40 O     0.00364   -0.00119    0.00276
 41 O    -0.00269   -0.01765    0.01292
 42 O    -0.00155   -0.00620   -0.01192
 43 Ti    0.00218   -0.00649    0.01264
 44 Ti   -0.00239   -0.01499    0.00376
 45 O    -0.03193   -0.04452    0.03900
 46 O     0.03641   -0.04248    0.03015
 47 O    -0.00220    0.00865   -0.00126
 48 O     0.00006   -0.00051    1.98221
 49 Ti   -0.00014   -0.00082   -3.00992
 50 Ti    0.00012    0.00218    3.23905
 51 O    -2.33900   -0.00035   -1.01785
 52 O     2.33873   -0.00030   -1.01776
 53 O    -0.00136    0.01593    0.69763
 54 O    -0.00039   -0.00042   -1.94707
 55 Ti    0.00563   -0.00946    2.37898
 56 Ti   -0.00523   -0.05421   -0.29894
 57 O    -0.70935    0.02988   -0.04065
 58 O     0.70245    0.02713   -0.05532
 59 O    -0.00855    0.04718   -1.24758
 60 O     0.00584   -0.00959   -0.00161
 61 Ti   -0.00408   -0.00930   -0.01884
 62 Ti   -0.00504    0.00477    0.01637
 63 O    -0.00087   -0.01570    0.00661
 64 O     0.00442    0.00211   -0.00462
 65 O     0.01327   -0.00867    0.00934
 66 O     0.00085    0.00073   -0.03087
 67 Ti    0.00196    0.02396    0.02705
 68 Ti    0.01023   -0.02229    0.02215
 69 O    -0.01128    0.00588   -0.00904
 70 O     0.01425    0.00785   -0.00604
 71 O     0.00224   -0.03448   -0.01507
 72 N     0.00461   -0.04792   -0.03105
 73 N    -0.00836   -0.07868    0.05923
 74 O     0.00311   -0.00302    0.00441

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.253909    1.689714   25.265136    ( 0.0000,  0.0000,  0.0000)
  73 N      3.272006    2.069940   26.302369    ( 0.0000,  0.0000,  0.0000)
  74 O      3.251504    4.545111   23.629215    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:14:39  -2.78   +inf  -616.763456    3      1      
iter:   2  00:17:08  -3.36  -4.12  -616.764662    3      1      
iter:   3  00:19:35  -3.66  -4.15  -616.764901    2      1      
iter:   4  00:22:03  -3.85  -4.19  -616.764448    2      1      
iter:   5  00:24:31  -3.99  -4.06  -616.764949    2      1      
iter:   6  00:26:58  -3.39  -4.10  -616.764479    3      1      
iter:   7  00:29:26  -3.09  -4.44  -616.766012    3      1      
iter:   8  00:31:54  -3.91  -4.16  -616.764371    3      1      
iter:   9  00:34:21  -2.87  -4.52  -616.767352    3      1      
iter:  10  00:36:48  -3.13  -3.95  -616.763894    4      1      
iter:  11  00:39:11  -3.04  -4.48  -616.765370    3      1      
iter:  12  00:41:33  -3.49  -4.29  -616.765552    2      1      
iter:  13  00:43:52  -3.18  -4.20  -616.766969    3      1      
iter:  14  00:46:09  -3.60  -4.03  -616.767298    2      1      
iter:  15  00:48:25  -3.66  -3.99  -616.767912    3      1      
iter:  16  00:50:41  -4.08  -3.93  -616.767870    2      1      
iter:  17  00:52:58  -4.27  -3.91  -616.765626    3      1      
iter:  18  00:55:14  -3.93  -4.01  -616.764887    3      1      
iter:  19  00:57:31  -3.61  -4.12  -616.764512    3      1      
iter:  20  00:59:48  -4.01  -4.29  -616.764520    2      1      
iter:  21  01:02:02  -3.53  -4.36  -616.764506    3      1      
iter:  22  01:04:17  -3.87  -4.59  -616.764355    2      1      
iter:  23  01:06:31  -4.49  -4.69  -616.764477    2      1      
iter:  24  01:08:46  -5.43  -4.73  -616.764309    3      1      
iter:  25  01:11:01  -4.56  -4.91  -616.764483    3      1      
iter:  26  01:13:17  -5.69  -4.80  -616.764374    3      1      
iter:  27  01:15:35  -5.90  -4.87  -616.764394    2      1      
iter:  28  01:18:02  -5.30  -4.94  -616.764400    3      1      
iter:  29  01:20:30  -6.21  -5.25  -616.764406    2      1      
iter:  30  01:22:58  -6.60  -5.40  -616.764428    2      1      
iter:  31  01:25:26  -6.87  -5.54  -616.764422    2      1      
iter:  32  01:27:52  -6.87  -5.58  -616.764445    2      1      
iter:  33  01:30:14  -7.45  -5.62  -616.764412    2      1      

Converged after 33 iterations.

Dipole moment: (-48.250048, -51.174992, -0.889584) |e|*Ang

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

Kinetic:       +667.446443
Potential:     -827.096343
External:        +0.000000
XC:            -488.458230
Entropy (-ST):   -0.515673
Local:          +31.601555
--------------------------
Free energy:   -617.022248
Extrapolated:  -616.764412

Fermi level: -7.57637

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.74974    0.18886
  0   295     -7.62345    0.13680
  0   296     -7.44763    0.04807
  0   297     -6.42487    0.00000

  1   294     -7.73153    0.36673
  1   295     -7.70405    0.34751
  1   296     -7.50485    0.14598
  1   297     -6.19707    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98051
  1 Ti   -0.00009    0.00525   -3.01688
  2 Ti    0.00009   -0.00123    3.23955
  3 O    -2.34006   -0.00033   -1.01866
  4 O     2.33980   -0.00034   -1.01862
  5 O    -0.00017   -0.00498    0.67304
  6 O    -0.00034    0.00373   -1.94751
  7 Ti    0.00349    0.00261    2.35747
  8 Ti   -0.00210    0.08504   -0.26800
  9 O    -0.65933    0.00310   -0.08220
 10 O     0.65336    0.00997   -0.09353
 11 O    -0.01014    0.02177   -1.24337
 12 O     0.00021    0.00240    0.00419
 13 Ti   -0.00040   -0.00377   -0.01221
 14 Ti   -0.00137   -0.02553    0.01957
 15 O    -0.00285   -0.02217    0.00013
 16 O     0.00765   -0.01010   -0.01092
 17 O     0.01068    0.00439    0.01382
 18 O     0.01268   -0.01195   -0.01171
 19 Ti    0.00494   -0.00697    0.01788
 20 Ti   -0.00567    0.00794   -0.17837
 21 O    -0.03761    0.03409    0.05050
 22 O     0.03753    0.03488    0.03030
 23 O    -0.01015    0.00485   -0.00023
 24 O     0.00002    0.00206    1.97976
 25 Ti    0.00001   -0.00666   -3.00328
 26 Ti    0.00011   -0.00026    3.23793
 27 O    -2.33943    0.00081   -1.01811
 28 O     2.33916    0.00085   -1.01814
 29 O    -0.00083    0.00867    0.68270
 30 O    -0.00033    0.00417   -1.94623
 31 Ti    0.00235    0.01286    2.37906
 32 Ti   -0.00420   -0.02430   -0.25347
 33 O    -0.70141    0.02515   -0.05215
 34 O     0.69793    0.02193   -0.05896
 35 O    -0.01118    0.03597   -1.23839
 36 O     0.00078   -0.01652    0.00566
 37 Ti    0.00187    0.00576   -0.01524
 38 Ti    0.00032   -0.00055    0.00359
 39 O     0.00720   -0.00378    0.00295
 40 O     0.00363   -0.00121    0.00270
 41 O    -0.00272   -0.01763    0.01308
 42 O    -0.00153   -0.00614   -0.01205
 43 Ti    0.00245   -0.00646    0.01257
 44 Ti   -0.00315   -0.01412   -0.00182
 45 O    -0.03215   -0.04502    0.03953
 46 O     0.03655   -0.04291    0.02993
 47 O    -0.00247    0.00887   -0.00158
 48 O     0.00006   -0.00051    1.98208
 49 Ti   -0.00014   -0.00082   -3.00979
 50 Ti    0.00012    0.00218    3.23908
 51 O    -2.33894   -0.00035   -1.01789
 52 O     2.33866   -0.00030   -1.01780
 53 O    -0.00136    0.01592    0.69761
 54 O    -0.00039   -0.00042   -1.94704
 55 Ti    0.00563   -0.00945    2.37867
 56 Ti   -0.00523   -0.05419   -0.29924
 57 O    -0.70940    0.02988   -0.04075
 58 O     0.70251    0.02713   -0.05542
 59 O    -0.00855    0.04719   -1.24759
 60 O     0.00584   -0.00952   -0.00165
 61 Ti   -0.00409   -0.00936   -0.01870
 62 Ti   -0.00502    0.00492    0.01632
 63 O    -0.00086   -0.01564    0.00657
 64 O     0.00442    0.00217   -0.00468
 65 O     0.01326   -0.00863    0.00932
 66 O     0.00087    0.00085   -0.03097
 67 Ti    0.00207    0.02355    0.02682
 68 Ti    0.01007   -0.02333    0.02196
 69 O    -0.01120    0.00630   -0.00943
 70 O     0.01408    0.00833   -0.00703
 71 O     0.00220   -0.03430   -0.01512
 72 N    -0.00613   -0.01226    0.05420
 73 N     0.00059   -0.07451   -0.06825
 74 O     0.00776   -0.00796    0.01004

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.251686    1.693325   25.273645    ( 0.0000,  0.0000,  0.0000)
  73 N      3.274305    2.067700   26.312245    ( 0.0000,  0.0000,  0.0000)
  74 O      3.251296    4.545435   23.629159    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:50:37  -3.27   +inf  -616.767320    3      1      
iter:   2  01:53:00  -3.83  -3.64  -616.760357    2      1      
iter:   3  01:55:22  -4.15  -3.43  -616.764403    3      1      
iter:   4  01:57:44  -4.42  -4.27  -616.764175    2      1      
iter:   5  02:00:06  -4.44  -4.29  -616.764181    2      1      
iter:   6  02:02:28  -3.74  -4.20  -616.764288    2      1      
iter:   7  02:04:50  -4.67  -4.32  -616.764252    2      1      
iter:   8  02:07:13  -5.07  -4.50  -616.764165    2      1      
iter:   9  02:09:35  -5.38  -4.55  -616.764012    2      1      
iter:  10  02:11:57  -5.19  -4.61  -616.764197    2      1      
iter:  11  02:14:20  -5.00  -4.44  -616.764205    3      1      
iter:  12  02:16:42  -5.38  -4.58  -616.763996    2      1      
iter:  13  02:19:04  -5.72  -4.65  -616.763751    2      1      
iter:  14  02:21:27  -5.84  -4.53  -616.763858    2      1      
iter:  15  02:23:49  -5.02  -4.50  -616.763697    2      1      
iter:  16  02:26:12  -5.51  -4.53  -616.764057    3      1      
iter:  17  02:28:34  -6.47  -4.85  -616.763882    2      1      
iter:  18  02:30:57  -5.30  -4.82  -616.764071    3      1      
iter:  19  02:33:19  -5.43  -4.98  -616.763997    2      1      
iter:  20  02:35:41  -6.26  -5.14  -616.763990    2      1      
iter:  21  02:38:04  -6.66  -5.30  -616.763997    2      1      
iter:  22  02:40:22  -7.17  -5.33  -616.763964    2      1      
iter:  23  02:42:36  -7.74  -5.46  -616.764000    2      1      

Converged after 23 iterations.

Dipole moment: (-48.250126, -51.174469, -0.890227) |e|*Ang

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

Kinetic:       +667.545715
Potential:     -827.175521
External:        +0.000000
XC:            -488.478509
Entropy (-ST):   -0.515611
Local:          +31.602120
--------------------------
Free energy:   -617.021805
Extrapolated:  -616.764000

Fermi level: -7.57682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.75031    0.18890
  0   295     -7.62382    0.13676
  0   296     -7.44806    0.04806
  0   297     -6.42545    0.00000

  1   294     -7.73194    0.36671
  1   295     -7.70446    0.34749
  1   296     -7.50527    0.14596
  1   297     -6.19765    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00066    1.98079
  1 Ti   -0.00009    0.00525   -3.01703
  2 Ti    0.00009   -0.00123    3.23938
  3 O    -2.34002   -0.00033   -1.01866
  4 O     2.33976   -0.00034   -1.01862
  5 O    -0.00017   -0.00498    0.67307
  6 O    -0.00034    0.00373   -1.94754
  7 Ti    0.00349    0.00260    2.35795
  8 Ti   -0.00210    0.08506   -0.26777
  9 O    -0.65929    0.00310   -0.08210
 10 O     0.65332    0.00997   -0.09344
 11 O    -0.01014    0.02177   -1.24324
 12 O     0.00021    0.00242    0.00421
 13 Ti   -0.00039   -0.00377   -0.01229
 14 Ti   -0.00138   -0.02551    0.01937
 15 O    -0.00291   -0.02218    0.00019
 16 O     0.00771   -0.01011   -0.01086
 17 O     0.01069    0.00433    0.01400
 18 O     0.01268   -0.01198   -0.01146
 19 Ti    0.00502   -0.00673    0.01859
 20 Ti   -0.00575    0.00801   -0.17879
 21 O    -0.03759    0.03427    0.05119
 22 O     0.03752    0.03500    0.03088
 23 O    -0.01031    0.00467   -0.00009
 24 O     0.00002    0.00206    1.98005
 25 Ti    0.00001   -0.00666   -3.00343
 26 Ti    0.00011   -0.00026    3.23776
 27 O    -2.33940    0.00081   -1.01812
 28 O     2.33913    0.00085   -1.01814
 29 O    -0.00083    0.00867    0.68274
 30 O    -0.00033    0.00417   -1.94626
 31 Ti    0.00235    0.01290    2.37956
 32 Ti   -0.00420   -0.02430   -0.25319
 33 O    -0.70137    0.02515   -0.05204
 34 O     0.69789    0.02193   -0.05884
 35 O    -0.01118    0.03597   -1.23822
 36 O     0.00078   -0.01651    0.00565
 37 Ti    0.00189    0.00573   -0.01540
 38 Ti    0.00031   -0.00055    0.00327
 39 O     0.00710   -0.00377    0.00294
 40 O     0.00372   -0.00119    0.00270
 41 O    -0.00271   -0.01763    0.01300
 42 O    -0.00155   -0.00617   -0.01186
 43 Ti    0.00249   -0.00683    0.01328
 44 Ti   -0.00342   -0.01398   -0.00229
 45 O    -0.03203   -0.04533    0.04020
 46 O     0.03642   -0.04320    0.03028
 47 O    -0.00260    0.00888   -0.00149
 48 O     0.00006   -0.00052    1.98235
 49 Ti   -0.00014   -0.00082   -3.00994
 50 Ti    0.00012    0.00218    3.23891
 51 O    -2.33891   -0.00035   -1.01789
 52 O     2.33863   -0.00030   -1.01780
 53 O    -0.00136    0.01593    0.69765
 54 O    -0.00039   -0.00042   -1.94708
 55 Ti    0.00563   -0.00947    2.37918
 56 Ti   -0.00523   -0.05421   -0.29901
 57 O    -0.70937    0.02988   -0.04063
 58 O     0.70247    0.02713   -0.05529
 59 O    -0.00855    0.04719   -1.24745
 60 O     0.00584   -0.00955   -0.00164
 61 Ti   -0.00408   -0.00936   -0.01894
 62 Ti   -0.00503    0.00488    0.01606
 63 O    -0.00096   -0.01564    0.00654
 64 O     0.00451    0.00216   -0.00470
 65 O     0.01327   -0.00858    0.00946
 66 O     0.00086    0.00090   -0.03071
 67 Ti    0.00203    0.02369    0.02733
 68 Ti    0.01006   -0.02306    0.02206
 69 O    -0.01093    0.00649   -0.00929
 70 O     0.01380    0.00855   -0.00714
 71 O     0.00216   -0.03414   -0.01488
 72 N     0.05574   -0.10144   -0.07554
 73 N     0.00535   -0.02314    0.04910
 74 O     0.00979   -0.01032    0.01323

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.247262    1.700537   25.290843    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278676    2.063211   26.331532    ( 0.0000,  0.0000,  0.0000)
  74 O      3.250930    4.546029   23.629090    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:34:43  -2.67   +inf  -616.770657    4      1      
iter:   2  03:37:12  -3.24  -3.32  -616.761836    3      1      
iter:   3  03:39:41  -3.56  -3.13  -616.765241    3      1      
iter:   4  03:42:09  -3.85  -3.88  -616.763827    3      1      
iter:   5  03:44:37  -3.93  -3.92  -616.764300    2      1      
iter:   6  03:47:04  -3.39  -3.86  -616.763304    3      1      
iter:   7  03:49:33  -4.14  -3.99  -616.764166    2      1      
iter:   8  03:52:01  -4.31  -4.14  -616.763723    2      1      
iter:   9  03:54:29  -4.77  -4.24  -616.763151    2      1      
iter:  10  03:56:56  -4.92  -4.47  -616.763907    3      1      
iter:  11  03:59:23  -4.73  -4.27  -616.763202    3      1      
iter:  12  04:01:51  -4.75  -4.55  -616.763210    3      1      
iter:  13  04:04:18  -5.45  -4.52  -616.762771    3      1      
iter:  14  04:06:46  -5.30  -4.45  -616.763170    3      1      
iter:  15  04:09:14  -6.22  -4.81  -616.763183    2      1      
iter:  16  04:11:41  -5.47  -4.87  -616.763327    2      1      
iter:  17  04:14:09  -5.87  -4.81  -616.763218    2      1      
iter:  18  04:16:36  -6.77  -5.00  -616.763150    2      1      
iter:  19  04:19:05  -6.08  -4.85  -616.763092    2      1      
iter:  20  04:21:33  -6.25  -4.87  -616.763267    2      1      
iter:  21  04:24:01  -6.41  -5.02  -616.763349    2      1      
iter:  22  04:26:29  -5.87  -4.82  -616.763216    3      1      
iter:  23  04:28:56  -6.65  -4.95  -616.763325    2      1      
iter:  24  04:31:24  -7.45  -5.02  -616.763293    2      1      

Converged after 24 iterations.

Dipole moment: (-48.250281, -51.173348, -0.891082) |e|*Ang

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

Kinetic:       +667.822671
Potential:     -827.398607
External:        +0.000000
XC:            -488.534401
Entropy (-ST):   -0.515544
Local:          +31.604817
--------------------------
Free energy:   -617.021065
Extrapolated:  -616.763293

Fermi level: -7.57760

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.75117    0.18892
  0   295     -7.62462    0.13677
  0   296     -7.44881    0.04805
  0   297     -6.42624    0.00000

  1   294     -7.73277    0.36674
  1   295     -7.70520    0.34746
  1   296     -7.50601    0.14592
  1   297     -6.19844    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00066    1.98097
  1 Ti   -0.00009    0.00525   -3.01680
  2 Ti    0.00009   -0.00123    3.23936
  3 O    -2.34013   -0.00033   -1.01861
  4 O     2.33987   -0.00034   -1.01857
  5 O    -0.00017   -0.00498    0.67312
  6 O    -0.00034    0.00372   -1.94751
  7 Ti    0.00349    0.00259    2.35767
  8 Ti   -0.00210    0.08506   -0.26795
  9 O    -0.65934    0.00310   -0.08214
 10 O     0.65337    0.00997   -0.09347
 11 O    -0.01014    0.02177   -1.24347
 12 O     0.00021    0.00246    0.00428
 13 Ti   -0.00040   -0.00370   -0.01179
 14 Ti   -0.00138   -0.02550    0.02026
 15 O    -0.00284   -0.02220    0.00038
 16 O     0.00763   -0.01013   -0.01065
 17 O     0.01070    0.00436    0.01414
 18 O     0.01267   -0.01186   -0.01181
 19 Ti    0.00517   -0.00694    0.01770
 20 Ti   -0.00596    0.00880   -0.18031
 21 O    -0.03811    0.03445    0.05211
 22 O     0.03808    0.03512    0.03160
 23 O    -0.01053    0.00453   -0.00019
 24 O     0.00002    0.00206    1.98024
 25 Ti    0.00001   -0.00667   -3.00320
 26 Ti    0.00011   -0.00026    3.23775
 27 O    -2.33951    0.00081   -1.01806
 28 O     2.33923    0.00085   -1.01809
 29 O    -0.00083    0.00867    0.68279
 30 O    -0.00033    0.00417   -1.94622
 31 Ti    0.00235    0.01290    2.37928
 32 Ti   -0.00420   -0.02430   -0.25339
 33 O    -0.70142    0.02514   -0.05207
 34 O     0.69794    0.02192   -0.05888
 35 O    -0.01118    0.03597   -1.23840
 36 O     0.00078   -0.01649    0.00570
 37 Ti    0.00189    0.00575   -0.01483
 38 Ti    0.00031   -0.00060    0.00396
 39 O     0.00720   -0.00374    0.00317
 40 O     0.00362   -0.00116    0.00294
 41 O    -0.00271   -0.01760    0.01285
 42 O    -0.00155   -0.00611   -0.01202
 43 Ti    0.00263   -0.00716    0.01224
 44 Ti   -0.00395   -0.01314   -0.00115
 45 O    -0.03256   -0.04536    0.04118
 46 O     0.03692   -0.04313    0.03079
 47 O    -0.00277    0.00904   -0.00157
 48 O     0.00006   -0.00052    1.98253
 49 Ti   -0.00014   -0.00081   -3.00970
 50 Ti    0.00012    0.00217    3.23889
 51 O    -2.33902   -0.00035   -1.01784
 52 O     2.33874   -0.00030   -1.01775
 53 O    -0.00136    0.01592    0.69769
 54 O    -0.00039   -0.00041   -1.94703
 55 Ti    0.00563   -0.00947    2.37890
 56 Ti   -0.00522   -0.05422   -0.29918
 57 O    -0.70942    0.02988   -0.04066
 58 O     0.70253    0.02713   -0.05533
 59 O    -0.00855    0.04719   -1.24764
 60 O     0.00584   -0.00961   -0.00159
 61 Ti   -0.00407   -0.00946   -0.01839
 62 Ti   -0.00503    0.00491    0.01671
 63 O    -0.00085   -0.01565    0.00676
 64 O     0.00440    0.00215   -0.00447
 65 O     0.01327   -0.00861    0.00957
 66 O     0.00086    0.00076   -0.03081
 67 Ti    0.00203    0.02418    0.02645
 68 Ti    0.01000   -0.02383    0.02168
 69 O    -0.01112    0.00632   -0.00918
 70 O     0.01391    0.00841   -0.00740
 71 O     0.00213   -0.03427   -0.01448
 72 N     0.04708   -0.13250   -0.25335
 73 N    -0.00425    0.15081    0.27990
 74 O     0.01307   -0.01375    0.01754

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.248610    1.698114   25.287349    ( 0.0000,  0.0000,  0.0000)
  73 N      3.276208    2.065080   26.328957    ( 0.0000,  0.0000,  0.0000)
  74 O      3.251383    4.545511   23.629332    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:16:05  -3.75   +inf  -616.765069    4      1      
iter:   2  05:18:18  -3.96  -3.22  -616.800079    3      1      
iter:   3  05:20:30  -4.41  -3.06  -616.765644    4      1      
iter:   4  05:22:43  -4.70  -4.00  -616.763061    3      1      
iter:   5  05:24:56  -5.06  -4.16  -616.764819    3      1      
iter:   6  05:27:09  -4.95  -4.16  -616.763816    3      1      
iter:   7  05:29:26  -4.87  -4.55  -616.763973    3      1      
iter:   8  05:31:42  -5.12  -4.47  -616.763717    3      1      
iter:   9  05:34:00  -5.42  -4.66  -616.763748    3      1      
iter:  10  05:36:26  -5.79  -4.70  -616.763796    2      1      
iter:  11  05:38:53  -5.83  -4.76  -616.763750    3      1      
iter:  12  05:41:20  -5.90  -4.91  -616.763715    2      1      
iter:  13  05:43:46  -6.36  -4.96  -616.763672    2      1      
iter:  14  05:46:13  -6.78  -5.04  -616.763739    3      1      
iter:  15  05:48:40  -6.69  -5.19  -616.763675    3      1      
iter:  16  05:51:08  -6.93  -5.41  -616.763730    2      1      
iter:  17  05:53:35  -7.13  -5.39  -616.763699    2      1      
iter:  18  05:56:02  -7.52  -5.50  -616.763709    2      1      

Converged after 18 iterations.

Dipole moment: (-48.250295, -51.173637, -0.890765) |e|*Ang

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

Kinetic:       +667.464214
Potential:     -827.114604
External:        +0.000000
XC:            -488.459577
Entropy (-ST):   -0.515653
Local:          +31.604084
--------------------------
Free energy:   -617.021536
Extrapolated:  -616.763709

Fermi level: -7.57745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.75091    0.18889
  0   295     -7.62456    0.13681
  0   296     -7.44874    0.04807
  0   297     -6.42605    0.00000

  1   294     -7.73265    0.36675
  1   295     -7.70514    0.34752
  1   296     -7.50595    0.14599
  1   297     -6.19825    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98098
  1 Ti   -0.00009    0.00525   -3.01671
  2 Ti    0.00009   -0.00123    3.23957
  3 O    -2.34011   -0.00033   -1.01846
  4 O     2.33985   -0.00034   -1.01842
  5 O    -0.00017   -0.00498    0.67311
  6 O    -0.00034    0.00372   -1.94756
  7 Ti    0.00349    0.00261    2.35779
  8 Ti   -0.00210    0.08505   -0.26771
  9 O    -0.65933    0.00309   -0.08217
 10 O     0.65336    0.00997   -0.09350
 11 O    -0.01014    0.02177   -1.24333
 12 O     0.00021    0.00244    0.00434
 13 Ti   -0.00039   -0.00378   -0.01208
 14 Ti   -0.00138   -0.02546    0.01975
 15 O    -0.00280   -0.02219    0.00025
 16 O     0.00759   -0.01012   -0.01080
 17 O     0.01069    0.00434    0.01432
 18 O     0.01268   -0.01191   -0.01154
 19 Ti    0.00512   -0.00685    0.01773
 20 Ti   -0.00590    0.00798   -0.18036
 21 O    -0.03790    0.03437    0.05067
 22 O     0.03783    0.03507    0.03023
 23 O    -0.01046    0.00469   -0.00088
 24 O     0.00002    0.00206    1.98024
 25 Ti    0.00001   -0.00666   -3.00311
 26 Ti    0.00011   -0.00026    3.23795
 27 O    -2.33948    0.00081   -1.01791
 28 O     2.33921    0.00085   -1.01794
 29 O    -0.00083    0.00867    0.68278
 30 O    -0.00033    0.00418   -1.94628
 31 Ti    0.00235    0.01286    2.37940
 32 Ti   -0.00420   -0.02430   -0.25315
 33 O    -0.70141    0.02515   -0.05211
 34 O     0.69793    0.02193   -0.05891
 35 O    -0.01118    0.03597   -1.23834
 36 O     0.00078   -0.01652    0.00586
 37 Ti    0.00188    0.00579   -0.01532
 38 Ti    0.00031   -0.00056    0.00371
 39 O     0.00722   -0.00376    0.00300
 40 O     0.00360   -0.00119    0.00276
 41 O    -0.00271   -0.01764    0.01304
 42 O    -0.00156   -0.00615   -0.01200
 43 Ti    0.00257   -0.00686    0.01259
 44 Ti   -0.00342   -0.01379    0.00264
 45 O    -0.03236   -0.04506    0.03950
 46 O     0.03675   -0.04286    0.02957
 47 O    -0.00258    0.00908   -0.00221
 48 O     0.00006   -0.00052    1.98254
 49 Ti   -0.00014   -0.00082   -3.00962
 50 Ti    0.00012    0.00218    3.23910
 51 O    -2.33899   -0.00035   -1.01769
 52 O     2.33871   -0.00030   -1.01760
 53 O    -0.00136    0.01592    0.69770
 54 O    -0.00039   -0.00042   -1.94709
 55 Ti    0.00563   -0.00944    2.37901
 56 Ti   -0.00523   -0.05419   -0.29895
 57 O    -0.70941    0.02988   -0.04071
 58 O     0.70251    0.02713   -0.05538
 59 O    -0.00855    0.04718   -1.24755
 60 O     0.00584   -0.00956   -0.00151
 61 Ti   -0.00408   -0.00939   -0.01877
 62 Ti   -0.00503    0.00485    0.01645
 63 O    -0.00085   -0.01564    0.00662
 64 O     0.00441    0.00216   -0.00461
 65 O     0.01327   -0.00857    0.00977
 66 O     0.00086    0.00080   -0.03077
 67 Ti    0.00205    0.02382    0.02654
 68 Ti    0.00999   -0.02325    0.02104
 69 O    -0.01126    0.00608   -0.00994
 70 O     0.01414    0.00814   -0.00770
 71 O     0.00214   -0.03442   -0.01554
 72 N     0.05963   -0.05316    0.04389
 73 N     0.00957    0.00736   -0.01851
 74 O     0.00906   -0.01077    0.00953

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.250808    1.694356   25.279741    ( 0.0000,  0.0000,  0.0000)
  73 N      3.273815    2.068004   26.319015    ( 0.0000,  0.0000,  0.0000)
  74 O      3.251820    4.544929   23.629698    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:35:38  -3.26   +inf  -616.762384    3      1      
iter:   2  06:38:04  -3.83  -4.13  -616.765534    3      1      
iter:   3  06:40:27  -4.13  -3.97  -616.763984    2      1      
iter:   4  06:42:48  -4.29  -4.45  -616.764056    2      1      
iter:   5  06:45:11  -3.97  -4.40  -616.763731    3      1      
iter:   6  06:47:32  -4.18  -4.75  -616.763904    3      1      
iter:   7  06:49:54  -4.60  -4.71  -616.763988    2      1      
iter:   8  06:52:15  -4.06  -4.64  -616.764134    3      1      
iter:   9  06:54:37  -4.59  -4.51  -616.764255    2      1      
iter:  10  06:56:59  -4.64  -4.43  -616.764173    2      1      
iter:  11  06:59:20  -5.36  -4.40  -616.763945    3      1      
iter:  12  07:01:42  -5.59  -4.44  -616.763825    3      1      
iter:  13  07:04:04  -6.43  -4.52  -616.763834    2      1      
iter:  14  07:06:26  -4.89  -4.51  -616.763161    3      1      
iter:  15  07:08:48  -5.33  -4.28  -616.763963    3      1      
iter:  16  07:11:07  -5.85  -4.73  -616.763923    3      1      
iter:  17  07:13:24  -4.72  -4.81  -616.763883    3      1      
iter:  18  07:15:41  -5.54  -5.07  -616.763812    2      1      
iter:  19  07:17:58  -5.79  -5.25  -616.763842    2      1      
iter:  20  07:20:15  -5.94  -5.35  -616.763796    2      1      
iter:  21  07:22:32  -6.46  -5.38  -616.763829    2      1      
iter:  22  07:24:49  -6.91  -5.54  -616.763854    2      1      
iter:  23  07:27:04  -6.88  -5.46  -616.763855    2      1      
iter:  24  07:29:16  -7.65  -5.41  -616.763827    2      1      

Converged after 24 iterations.

Dipole moment: (-48.250261, -51.174173, -0.890197) |e|*Ang

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

Kinetic:       +667.442874
Potential:     -827.095043
External:        +0.000000
XC:            -488.456666
Entropy (-ST):   -0.515706
Local:          +31.602860
--------------------------
Free energy:   -617.021680
Extrapolated:  -616.763827

Fermi level: -7.57687

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.75030    0.18888
  0   295     -7.62407    0.13686
  0   296     -7.44821    0.04810
  0   297     -6.42547    0.00000

  1   294     -7.73210    0.36678
  1   295     -7.70460    0.34755
  1   296     -7.50542    0.14605
  1   297     -6.19767    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98069
  1 Ti   -0.00009    0.00525   -3.01673
  2 Ti    0.00009   -0.00124    3.23983
  3 O    -2.34004   -0.00033   -1.01834
  4 O     2.33979   -0.00034   -1.01830
  5 O    -0.00017   -0.00498    0.67305
  6 O    -0.00034    0.00372   -1.94759
  7 Ti    0.00349    0.00262    2.35754
  8 Ti   -0.00209    0.08504   -0.26796
  9 O    -0.65935    0.00310   -0.08219
 10 O     0.65338    0.00997   -0.09353
 11 O    -0.01014    0.02178   -1.24337
 12 O     0.00021    0.00244    0.00431
 13 Ti   -0.00038   -0.00379   -0.01238
 14 Ti   -0.00138   -0.02543    0.01941
 15 O    -0.00278   -0.02217    0.00020
 16 O     0.00757   -0.01010   -0.01087
 17 O     0.01067    0.00439    0.01428
 18 O     0.01271   -0.01182   -0.01144
 19 Ti    0.00511   -0.00688    0.01843
 20 Ti   -0.00584    0.00737   -0.17974
 21 O    -0.03824    0.03437    0.05108
 22 O     0.03809    0.03517    0.03080
 23 O    -0.01022    0.00488   -0.00028
 24 O     0.00002    0.00206    1.97994
 25 Ti    0.00001   -0.00666   -3.00315
 26 Ti    0.00011   -0.00026    3.23819
 27 O    -2.33942    0.00081   -1.01780
 28 O     2.33915    0.00085   -1.01782
 29 O    -0.00083    0.00867    0.68271
 30 O    -0.00033    0.00418   -1.94632
 31 Ti    0.00235    0.01284    2.37916
 32 Ti   -0.00420   -0.02431   -0.25341
 33 O    -0.70143    0.02515   -0.05213
 34 O     0.69795    0.02193   -0.05893
 35 O    -0.01119    0.03597   -1.23838
 36 O     0.00078   -0.01653    0.00580
 37 Ti    0.00188    0.00572   -0.01560
 38 Ti    0.00032   -0.00053    0.00358
 39 O     0.00725   -0.00378    0.00299
 40 O     0.00358   -0.00121    0.00274
 41 O    -0.00271   -0.01763    0.01346
 42 O    -0.00152   -0.00611   -0.01195
 43 Ti    0.00261   -0.00707    0.01298
 44 Ti   -0.00293   -0.01468    0.01141
 45 O    -0.03339   -0.04397    0.04019
 46 O     0.03773   -0.04181    0.03086
 47 O    -0.00231    0.00880   -0.00180
 48 O     0.00006   -0.00052    1.98225
 49 Ti   -0.00014   -0.00081   -3.00966
 50 Ti    0.00012    0.00218    3.23935
 51 O    -2.33893   -0.00035   -1.01757
 52 O     2.33865   -0.00030   -1.01748
 53 O    -0.00136    0.01593    0.69762
 54 O    -0.00039   -0.00042   -1.94713
 55 Ti    0.00563   -0.00943    2.37877
 56 Ti   -0.00522   -0.05418   -0.29921
 57 O    -0.70943    0.02988   -0.04073
 58 O     0.70253    0.02713   -0.05540
 59 O    -0.00855    0.04718   -1.24760
 60 O     0.00584   -0.00957   -0.00155
 61 Ti   -0.00409   -0.00930   -0.01899
 62 Ti   -0.00503    0.00481    0.01628
 63 O    -0.00082   -0.01565    0.00664
 64 O     0.00438    0.00216   -0.00461
 65 O     0.01326   -0.00864    0.00985
 66 O     0.00087    0.00066   -0.03073
 67 Ti    0.00213    0.02412    0.02676
 68 Ti    0.00999   -0.02272    0.02132
 69 O    -0.01233    0.00497   -0.00904
 70 O     0.01520    0.00693   -0.00630
 71 O     0.00222   -0.03430   -0.01513
 72 N     0.07153   -0.09217   -0.00821
 73 N     0.02785   -0.05453    0.02538
 74 O     0.00532   -0.00670   -0.00396

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.250727    1.694893   25.281937    ( 0.0000,  0.0000,  0.0000)
  73 N      3.275202    2.067820   26.321889    ( 0.0000,  0.0000,  0.0000)
  74 O      3.251753    4.545013   23.629657    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:28:49  -4.36   +inf  -616.763453    3      1      
iter:   2  08:31:16  -4.87  -4.10  -616.766152    3      1      
iter:   3  08:33:43  -5.22  -3.93  -616.763812    3      1      
iter:   4  08:36:10  -5.53  -4.71  -616.763961    2      1      
iter:   5  08:38:37  -5.24  -4.69  -616.764105    3      1      
iter:   6  08:41:04  -4.73  -4.54  -616.763740    3      1      
iter:   7  08:43:31  -5.46  -4.85  -616.763794    3      1      
iter:   8  08:45:58  -5.47  -4.93  -616.763796    2      1      
iter:   9  08:48:25  -6.35  -4.84  -616.763943    2      1      
iter:  10  08:50:51  -5.14  -5.04  -616.763851    3      1      
iter:  11  08:53:18  -6.05  -4.83  -616.763888    2      1      
iter:  12  08:55:45  -6.45  -4.93  -616.763921    3      1      
iter:  13  08:58:12  -6.08  -5.02  -616.763867    3      1      
iter:  14  09:00:40  -6.53  -4.92  -616.763882    3      1      
iter:  15  09:03:06  -7.07  -5.06  -616.763878    3      1      
iter:  16  09:05:33  -5.32  -4.90  -616.763751    3      1      
iter:  17  09:08:00  -5.98  -4.82  -616.763908    3      1      
iter:  18  09:10:27  -5.57  -5.18  -616.763864    3      1      
iter:  19  09:12:51  -6.19  -5.54  -616.763864    2      1      
iter:  20  09:15:13  -6.94  -5.57  -616.763886    2      1      
iter:  21  09:17:35  -7.83  -5.59  -616.763870    2      1      

Converged after 21 iterations.

Dipole moment: (-48.250291, -51.174113, -0.890003) |e|*Ang

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

Kinetic:       +667.374213
Potential:     -827.040464
External:        +0.000000
XC:            -488.442725
Entropy (-ST):   -0.515693
Local:          +31.602952
--------------------------
Free energy:   -617.021717
Extrapolated:  -616.763870

Fermi level: -7.57670

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.75014    0.18888
  0   295     -7.62387    0.13684
  0   296     -7.44803    0.04809
  0   297     -6.42530    0.00000

  1   294     -7.73192    0.36677
  1   295     -7.70443    0.34755
  1   296     -7.50525    0.14604
  1   297     -6.19750    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98072
  1 Ti   -0.00009    0.00525   -3.01693
  2 Ti    0.00009   -0.00123    3.23952
  3 O    -2.34006   -0.00033   -1.01858
  4 O     2.33981   -0.00034   -1.01855
  5 O    -0.00017   -0.00498    0.67312
  6 O    -0.00034    0.00373   -1.94755
  7 Ti    0.00349    0.00261    2.35766
  8 Ti   -0.00210    0.08506   -0.26781
  9 O    -0.65933    0.00310   -0.08215
 10 O     0.65336    0.00997   -0.09349
 11 O    -0.01014    0.02178   -1.24338
 12 O     0.00021    0.00243    0.00428
 13 Ti   -0.00039   -0.00376   -0.01228
 14 Ti   -0.00138   -0.02557    0.01959
 15 O    -0.00283   -0.02216    0.00019
 16 O     0.00763   -0.01009   -0.01086
 17 O     0.01068    0.00438    0.01435
 18 O     0.01268   -0.01190   -0.01143
 19 Ti    0.00500   -0.00693    0.01818
 20 Ti   -0.00573    0.00749   -0.17989
 21 O    -0.03813    0.03437    0.05098
 22 O     0.03805    0.03510    0.03061
 23 O    -0.01036    0.00488   -0.00049
 24 O     0.00002    0.00206    1.97997
 25 Ti    0.00001   -0.00666   -3.00333
 26 Ti    0.00011   -0.00026    3.23790
 27 O    -2.33944    0.00081   -1.01804
 28 O     2.33917    0.00085   -1.01807
 29 O    -0.00083    0.00867    0.68279
 30 O    -0.00033    0.00417   -1.94628
 31 Ti    0.00235    0.01289    2.37927
 32 Ti   -0.00420   -0.02430   -0.25328
 33 O    -0.70141    0.02515   -0.05209
 34 O     0.69793    0.02193   -0.05889
 35 O    -0.01118    0.03597   -1.23838
 36 O     0.00078   -0.01652    0.00579
 37 Ti    0.00187    0.00573   -0.01545
 38 Ti    0.00032   -0.00057    0.00345
 39 O     0.00723   -0.00379    0.00297
 40 O     0.00361   -0.00121    0.00273
 41 O    -0.00270   -0.01766    0.01344
 42 O    -0.00155   -0.00618   -0.01192
 43 Ti    0.00245   -0.00683    0.01300
 44 Ti   -0.00294   -0.01441    0.01062
 45 O    -0.03304   -0.04417    0.04005
 46 O     0.03745   -0.04195    0.03050
 47 O    -0.00241    0.00892   -0.00149
 48 O     0.00006   -0.00051    1.98228
 49 Ti   -0.00014   -0.00082   -3.00984
 50 Ti    0.00012    0.00218    3.23904
 51 O    -2.33895   -0.00035   -1.01782
 52 O     2.33867   -0.00030   -1.01773
 53 O    -0.00136    0.01593    0.69770
 54 O    -0.00039   -0.00042   -1.94709
 55 Ti    0.00563   -0.00947    2.37889
 56 Ti   -0.00523   -0.05420   -0.29905
 57 O    -0.70941    0.02988   -0.04068
 58 O     0.70251    0.02713   -0.05535
 59 O    -0.00855    0.04719   -1.24760
 60 O     0.00584   -0.00956   -0.00157
 61 Ti   -0.00409   -0.00935   -0.01891
 62 Ti   -0.00503    0.00497    0.01629
 63 O    -0.00084   -0.01564    0.00657
 64 O     0.00440    0.00216   -0.00468
 65 O     0.01327   -0.00860    0.00981
 66 O     0.00086    0.00081   -0.03075
 67 Ti    0.00202    0.02390    0.02704
 68 Ti    0.01006   -0.02277    0.02130
 69 O    -0.01209    0.00513   -0.00900
 70 O     0.01500    0.00713   -0.00640
 71 O     0.00214   -0.03446   -0.01516
 72 N     0.07990   -0.07330    0.05667
 73 N     0.01776   -0.05252   -0.03900
 74 O     0.00641   -0.00789   -0.00086

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.252006    1.694254   25.284344    ( 0.0000,  0.0000,  0.0000)
  73 N      3.275358    2.067797   26.323169    ( 0.0000,  0.0000,  0.0000)
  74 O      3.251903    4.544853   23.629625    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:43:18  -4.54   +inf  -616.766312    3      1      
iter:   2  09:45:40  -4.93  -3.75  -616.760910    3      1      
iter:   3  09:48:01  -5.34  -3.56  -616.764525    3      1      
iter:   4  09:50:22  -5.81  -4.46  -616.763899    2      1      
iter:   5  09:52:44  -5.83  -4.48  -616.763948    3      1      
iter:   6  09:55:05  -5.78  -4.77  -616.764315    3      1      
iter:   7  09:57:26  -5.87  -4.80  -616.764105    3      1      
iter:   8  09:59:47  -6.43  -4.86  -616.764070    2      1      
iter:   9  10:02:08  -6.54  -5.02  -616.764073    2      1      
iter:  10  10:04:30  -6.78  -5.17  -616.764048    2      1      
iter:  11  10:06:49  -7.01  -5.18  -616.764105    2      1      
iter:  12  10:09:05  -7.15  -5.29  -616.764060    2      1      
iter:  13  10:11:21  -7.24  -5.40  -616.764046    2      1      
iter:  14  10:13:39  -7.67  -5.40  -616.764047    2      1      

Converged after 14 iterations.

Dipole moment: (-48.250297, -51.173695, -0.891013) |e|*Ang

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

Kinetic:       +667.509898
Potential:     -827.148582
External:        +0.000000
XC:            -488.471204
Entropy (-ST):   -0.515758
Local:          +31.603720
--------------------------
Free energy:   -617.021926
Extrapolated:  -616.764047

Fermi level: -7.57774

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.75108    0.18885
  0   295     -7.62495    0.13686
  0   296     -7.44909    0.04810
  0   297     -6.42625    0.00000

  1   294     -7.73297    0.36677
  1   295     -7.70551    0.34758
  1   296     -7.50632    0.14607
  1   297     -6.19846    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98024
  1 Ti   -0.00009    0.00525   -3.01729
  2 Ti    0.00009   -0.00123    3.23919
  3 O    -2.33999   -0.00033   -1.01880
  4 O     2.33974   -0.00034   -1.01876
  5 O    -0.00017   -0.00498    0.67302
  6 O    -0.00034    0.00373   -1.94746
  7 Ti    0.00349    0.00262    2.35761
  8 Ti   -0.00210    0.08504   -0.26795
  9 O    -0.65931    0.00310   -0.08210
 10 O     0.65334    0.00997   -0.09344
 11 O    -0.01014    0.02177   -1.24335
 12 O     0.00021    0.00240    0.00428
 13 Ti   -0.00038   -0.00378   -0.01258
 14 Ti   -0.00138   -0.02550    0.01927
 15 O    -0.00283   -0.02216    0.00012
 16 O     0.00762   -0.01008   -0.01093
 17 O     0.01069    0.00439    0.01408
 18 O     0.01267   -0.01192   -0.01159
 19 Ti    0.00496   -0.00679    0.01917
 20 Ti   -0.00571    0.00722   -0.17923
 21 O    -0.03807    0.03441    0.05160
 22 O     0.03798    0.03515    0.03127
 23 O    -0.01038    0.00484   -0.00031
 24 O     0.00002    0.00206    1.97948
 25 Ti    0.00001   -0.00666   -3.00370
 26 Ti    0.00011   -0.00026    3.23757
 27 O    -2.33937    0.00081   -1.01825
 28 O     2.33910    0.00085   -1.01828
 29 O    -0.00083    0.00867    0.68269
 30 O    -0.00033    0.00418   -1.94619
 31 Ti    0.00235    0.01286    2.37921
 32 Ti   -0.00420   -0.02431   -0.25343
 33 O    -0.70139    0.02515   -0.05205
 34 O     0.69791    0.02193   -0.05885
 35 O    -0.01118    0.03597   -1.23838
 36 O     0.00078   -0.01654    0.00577
 37 Ti    0.00188    0.00569   -0.01582
 38 Ti    0.00031   -0.00056    0.00336
 39 O     0.00721   -0.00380    0.00289
 40 O     0.00362   -0.00122    0.00265
 41 O    -0.00270   -0.01765    0.01323
 42 O    -0.00156   -0.00616   -0.01199
 43 Ti    0.00240   -0.00662    0.01419
 44 Ti   -0.00280   -0.01466    0.01009
 45 O    -0.03282   -0.04446    0.04043
 46 O     0.03730   -0.04227    0.03105
 47 O    -0.00238    0.00884   -0.00098
 48 O     0.00006   -0.00051    1.98180
 49 Ti   -0.00014   -0.00082   -3.01021
 50 Ti    0.00012    0.00218    3.23872
 51 O    -2.33888   -0.00035   -1.01803
 52 O     2.33860   -0.00030   -1.01794
 53 O    -0.00136    0.01592    0.69760
 54 O    -0.00039   -0.00042   -1.94699
 55 Ti    0.00563   -0.00945    2.37881
 56 Ti   -0.00523   -0.05417   -0.29921
 57 O    -0.70939    0.02988   -0.04065
 58 O     0.70249    0.02713   -0.05532
 59 O    -0.00855    0.04719   -1.24758
 60 O     0.00584   -0.00951   -0.00158
 61 Ti   -0.00409   -0.00929   -0.01921
 62 Ti   -0.00503    0.00490    0.01611
 63 O    -0.00086   -0.01565    0.00652
 64 O     0.00442    0.00216   -0.00472
 65 O     0.01327   -0.00862    0.00956
 66 O     0.00085    0.00082   -0.03089
 67 Ti    0.00201    0.02359    0.02798
 68 Ti    0.01004   -0.02257    0.02215
 69 O    -0.01192    0.00543   -0.00855
 70 O     0.01488    0.00745   -0.00581
 71 O     0.00213   -0.03430   -0.01493
 72 N     0.07239   -0.09427   -0.05459
 73 N     0.02125   -0.00634    0.07602
 74 O     0.00546   -0.00684   -0.00196

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.254801    1.692176   25.285576    ( 0.0000,  0.0000,  0.0000)
  73 N      3.275028    2.068703   26.323399    ( 0.0000,  0.0000,  0.0000)
  74 O      3.252211    4.544490   23.629587    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:41:02  -4.12   +inf  -616.765890    3      1      
iter:   2  10:43:29  -4.59  -4.07  -616.762198    3      1      
iter:   3  10:45:56  -4.88  -3.84  -616.764464    3      1      
iter:   4  10:48:23  -5.09  -4.84  -616.764403    2      1      
iter:   5  10:50:50  -5.20  -4.94  -616.764506    2      1      
iter:   6  10:53:17  -5.40  -4.97  -616.764469    2      1      
iter:   7  10:55:41  -5.60  -5.10  -616.764344    2      1      
iter:   8  10:58:03  -5.87  -5.31  -616.764365    2      1      
iter:   9  11:00:25  -6.16  -5.37  -616.764398    2      1      
iter:  10  11:02:47  -6.46  -5.38  -616.764372    2      1      
iter:  11  11:05:08  -6.53  -5.43  -616.764424    2      1      
iter:  12  11:07:30  -6.78  -5.43  -616.764370    2      1      
iter:  13  11:09:52  -7.02  -5.63  -616.764385    2      1      
iter:  14  11:12:13  -7.28  -5.77  -616.764393    2      1      
iter:  15  11:14:35  -7.34  -5.74  -616.764393    2      1      
iter:  16  11:16:57  -7.65  -5.77  -616.764400    2      1      

Converged after 16 iterations.

Dipole moment: (-48.250194, -51.174417, -0.890413) |e|*Ang

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

Kinetic:       +667.521507
Potential:     -827.158759
External:        +0.000000
XC:            -488.472376
Entropy (-ST):   -0.515676
Local:          +31.603066
--------------------------
Free energy:   -617.022238
Extrapolated:  -616.764400

Fermi level: -7.57707

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.75052    0.18889
  0   295     -7.62421    0.13683
  0   296     -7.44838    0.04809
  0   297     -6.42564    0.00000

  1   294     -7.73226    0.36675
  1   295     -7.70478    0.34754
  1   296     -7.50560    0.14602
  1   297     -6.19784    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00066    1.98078
  1 Ti   -0.00009    0.00525   -3.01690
  2 Ti    0.00009   -0.00123    3.23949
  3 O    -2.34007   -0.00033   -1.01858
  4 O     2.33981   -0.00034   -1.01855
  5 O    -0.00017   -0.00498    0.67310
  6 O    -0.00034    0.00373   -1.94762
  7 Ti    0.00349    0.00262    2.35758
  8 Ti   -0.00210    0.08505   -0.26794
  9 O    -0.65935    0.00310   -0.08220
 10 O     0.65338    0.00997   -0.09354
 11 O    -0.01014    0.02178   -1.24337
 12 O     0.00021    0.00240    0.00427
 13 Ti   -0.00038   -0.00382   -0.01238
 14 Ti   -0.00138   -0.02550    0.01944
 15 O    -0.00280   -0.02215    0.00020
 16 O     0.00760   -0.01007   -0.01085
 17 O     0.01069    0.00440    0.01419
 18 O     0.01265   -0.01185   -0.01153
 19 Ti    0.00476   -0.00705    0.01837
 20 Ti   -0.00553    0.00743   -0.18000
 21 O    -0.03802    0.03440    0.05108
 22 O     0.03795    0.03516    0.03078
 23 O    -0.01038    0.00483   -0.00038
 24 O     0.00002    0.00206    1.98003
 25 Ti    0.00001   -0.00667   -3.00331
 26 Ti    0.00011   -0.00026    3.23786
 27 O    -2.33945    0.00081   -1.01804
 28 O     2.33918    0.00085   -1.01806
 29 O    -0.00083    0.00867    0.68276
 30 O    -0.00033    0.00417   -1.94635
 31 Ti    0.00235    0.01286    2.37918
 32 Ti   -0.00420   -0.02430   -0.25338
 33 O    -0.70143    0.02515   -0.05215
 34 O     0.69795    0.02193   -0.05895
 35 O    -0.01118    0.03597   -1.23839
 36 O     0.00077   -0.01653    0.00575
 37 Ti    0.00187    0.00579   -0.01556
 38 Ti    0.00032   -0.00053    0.00351
 39 O     0.00725   -0.00378    0.00300
 40 O     0.00358   -0.00121    0.00277
 41 O    -0.00269   -0.01768    0.01323
 42 O    -0.00157   -0.00620   -0.01204
 43 Ti    0.00223   -0.00703    0.01277
 44 Ti   -0.00225   -0.01526    0.00868
 45 O    -0.03265   -0.04450    0.03942
 46 O     0.03718   -0.04231    0.03032
 47 O    -0.00233    0.00891   -0.00186
 48 O     0.00006   -0.00052    1.98234
 49 Ti   -0.00014   -0.00082   -3.00982
 50 Ti    0.00012    0.00218    3.23901
 51 O    -2.33896   -0.00035   -1.01782
 52 O     2.33868   -0.00030   -1.01773
 53 O    -0.00136    0.01593    0.69767
 54 O    -0.00039   -0.00042   -1.94716
 55 Ti    0.00563   -0.00945    2.37879
 56 Ti   -0.00523   -0.05419   -0.29917
 57 O    -0.70943    0.02988   -0.04074
 58 O     0.70253    0.02713   -0.05541
 59 O    -0.00855    0.04719   -1.24760
 60 O     0.00584   -0.00952   -0.00159
 61 Ti   -0.00410   -0.00933   -0.01896
 62 Ti   -0.00503    0.00486    0.01629
 63 O    -0.00082   -0.01567    0.00661
 64 O     0.00438    0.00214   -0.00462
 65 O     0.01327   -0.00862    0.00962
 66 O     0.00084    0.00079   -0.03086
 67 Ti    0.00195    0.02423    0.02675
 68 Ti    0.01009   -0.02288    0.02152
 69 O    -0.01189    0.00541   -0.00908
 70 O     0.01488    0.00741   -0.00607
 71 O     0.00211   -0.03431   -0.01514
 72 N     0.04697   -0.06000   -0.07178
 73 N     0.02035   -0.01880    0.08077
 74 O     0.00209   -0.00407    0.00144

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.260311    1.689458   25.291593    ( 0.0000,  0.0000,  0.0000)
  73 N      3.275512    2.070065   26.328720    ( 0.0000,  0.0000,  0.0000)
  74 O      3.252766    4.543815   23.629569    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:41:18  -3.50   +inf  -616.763589    3      1      
iter:   2  11:43:37  -4.05  -3.81  -616.769469    2      1      
iter:   3  11:45:54  -4.38  -3.64  -616.764508    3      1      
iter:   4  11:48:11  -4.65  -4.42  -616.764720    2      1      
iter:   5  11:50:24  -4.79  -4.44  -616.764831    2      1      
iter:   6  11:52:37  -4.01  -4.40  -616.764423    3      1      
iter:   7  11:54:50  -4.69  -4.47  -616.764476    3      1      
iter:   8  11:57:03  -4.60  -4.49  -616.764568    3      1      
iter:   9  11:59:15  -5.10  -4.39  -616.764868    3      1      
iter:  10  12:01:27  -5.51  -4.38  -616.764536    3      1      
iter:  11  12:03:37  -5.57  -4.63  -616.764579    2      1      
iter:  12  12:05:48  -5.23  -4.74  -616.764512    2      1      
iter:  13  12:07:59  -4.81  -4.87  -616.764596    3      1      
iter:  14  12:10:11  -5.96  -5.09  -616.764537    2      1      
iter:  15  12:12:25  -6.01  -5.00  -616.764515    2      1      
iter:  16  12:14:47  -6.42  -4.92  -616.764499    2      1      
iter:  17  12:17:09  -5.77  -4.88  -616.764538    2      1      
iter:  18  12:19:30  -6.32  -4.86  -616.764564    2      1      
iter:  19  12:21:52  -6.56  -4.87  -616.764565    2      1      
iter:  20  12:24:13  -6.08  -4.89  -616.764579    3      1      
iter:  21  12:26:35  -5.30  -5.12  -616.764603    3      1      
iter:  22  12:28:56  -6.28  -5.22  -616.764583    2      1      
iter:  23  12:31:17  -6.83  -5.30  -616.764651    2      1      
iter:  24  12:33:38  -6.76  -5.33  -616.764580    2      1      
iter:  25  12:36:00  -7.05  -5.42  -616.764568    2      1      
iter:  26  12:38:21  -6.53  -5.46  -616.764568    2      1      
iter:  27  12:40:43  -7.51  -5.51  -616.764572    2      1      

Converged after 27 iterations.

Dipole moment: (-48.250215, -51.174724, -0.890429) |e|*Ang

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

Kinetic:       +667.410941
Potential:     -827.071293
External:        +0.000000
XC:            -488.449161
Entropy (-ST):   -0.515735
Local:          +31.602810
--------------------------
Free energy:   -617.022439
Extrapolated:  -616.764572

Fermi level: -7.57722

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.75057    0.18886
  0   295     -7.62438    0.13684
  0   296     -7.44855    0.04809
  0   297     -6.42572    0.00000

  1   294     -7.73241    0.36675
  1   295     -7.70496    0.34756
  1   296     -7.50577    0.14605
  1   297     -6.19792    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98047
  1 Ti   -0.00009    0.00525   -3.01697
  2 Ti    0.00009   -0.00123    3.23946
  3 O    -2.34002   -0.00033   -1.01859
  4 O     2.33976   -0.00034   -1.01856
  5 O    -0.00017   -0.00498    0.67304
  6 O    -0.00034    0.00373   -1.94753
  7 Ti    0.00349    0.00261    2.35761
  8 Ti   -0.00209    0.08505   -0.26802
  9 O    -0.65933    0.00310   -0.08217
 10 O     0.65335    0.00997   -0.09350
 11 O    -0.01014    0.02177   -1.24338
 12 O     0.00021    0.00239    0.00429
 13 Ti   -0.00036   -0.00386   -0.01240
 14 Ti   -0.00139   -0.02561    0.01941
 15 O    -0.00283   -0.02212    0.00022
 16 O     0.00762   -0.01005   -0.01084
 17 O     0.01069    0.00446    0.01442
 18 O     0.01266   -0.01188   -0.01139
 19 Ti    0.00464   -0.00714    0.01810
 20 Ti   -0.00532    0.00775   -0.18066
 21 O    -0.03807    0.03446    0.05085
 22 O     0.03792    0.03532    0.03079
 23 O    -0.01015    0.00493   -0.00085
 24 O     0.00002    0.00206    1.97972
 25 Ti    0.00001   -0.00666   -3.00337
 26 Ti    0.00011   -0.00026    3.23784
 27 O    -2.33939    0.00081   -1.01805
 28 O     2.33912    0.00085   -1.01807
 29 O    -0.00083    0.00867    0.68270
 30 O    -0.00033    0.00417   -1.94625
 31 Ti    0.00235    0.01288    2.37919
 32 Ti   -0.00420   -0.02430   -0.25349
 33 O    -0.70141    0.02515   -0.05212
 34 O     0.69792    0.02193   -0.05892
 35 O    -0.01118    0.03597   -1.23839
 36 O     0.00078   -0.01654    0.00575
 37 Ti    0.00188    0.00578   -0.01544
 38 Ti    0.00031   -0.00051    0.00349
 39 O     0.00725   -0.00379    0.00304
 40 O     0.00359   -0.00123    0.00281
 41 O    -0.00267   -0.01772    0.01360
 42 O    -0.00157   -0.00626   -0.01177
 43 Ti    0.00214   -0.00640    0.01300
 44 Ti   -0.00161   -0.01620    0.00691
 45 O    -0.03289   -0.04434    0.03869
 46 O     0.03743   -0.04225    0.03031
 47 O    -0.00205    0.00891   -0.00217
 48 O     0.00006   -0.00051    1.98204
 49 Ti   -0.00014   -0.00082   -3.00988
 50 Ti    0.00012    0.00218    3.23899
 51 O    -2.33890   -0.00035   -1.01782
 52 O     2.33863   -0.00030   -1.01773
 53 O    -0.00136    0.01592    0.69762
 54 O    -0.00039   -0.00042   -1.94706
 55 Ti    0.00563   -0.00946    2.37880
 56 Ti   -0.00522   -0.05419   -0.29925
 57 O    -0.70940    0.02988   -0.04072
 58 O     0.70250    0.02713   -0.05539
 59 O    -0.00855    0.04720   -1.24760
 60 O     0.00584   -0.00951   -0.00158
 61 Ti   -0.00409   -0.00926   -0.01879
 62 Ti   -0.00505    0.00496    0.01640
 63 O    -0.00081   -0.01569    0.00664
 64 O     0.00437    0.00213   -0.00459
 65 O     0.01328   -0.00864    0.00975
 66 O     0.00084    0.00087   -0.03078
 67 Ti    0.00196    0.02371    0.02690
 68 Ti    0.01018   -0.02336    0.02139
 69 O    -0.01230    0.00515   -0.00903
 70 O     0.01535    0.00711   -0.00542
 71 O     0.00214   -0.03437   -0.01557
 72 N     0.00316    0.00242    0.02781
 73 N     0.02659   -0.06226   -0.03067
 74 O    -0.00131   -0.00115    0.00046

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.283075    1.678118   25.316787    ( 0.0000,  0.0000,  0.0000)
  73 N      3.277515    2.076011   26.350498    ( 0.0000,  0.0000,  0.0000)
  74 O      3.255156    4.540910   23.629557    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:00:38  -2.28   +inf  -616.761073    4      1      
iter:   2  13:03:06  -2.83  -3.42  -616.774169    3      1      
iter:   3  13:05:33  -3.15  -3.31  -616.764166    3      1      
iter:   4  13:08:01  -3.39  -3.84  -616.765183    2      1      
iter:   5  13:10:28  -3.49  -3.85  -616.766906    3      1      
iter:   6  13:12:55  -2.49  -3.79  -616.770286    4      1      
iter:   7  13:15:22  -3.28  -3.75  -616.769103    3      1      
iter:   8  13:17:50  -2.88  -3.77  -616.773980    3      1      
iter:   9  13:20:17  -3.22  -3.66  -616.762272    4      1      
iter:  10  13:22:44  -4.32  -3.97  -616.764354    3      1      
iter:  11  13:25:12  -4.24  -3.95  -616.763254    3      1      
iter:  12  13:27:39  -4.02  -3.90  -616.763532    3      1      
iter:  13  13:30:06  -3.04  -4.06  -616.764949    3      1      
iter:  14  13:32:34  -3.04  -4.10  -616.763525    4      1      
iter:  15  13:35:01  -3.98  -4.30  -616.763632    3      1      
iter:  16  13:37:29  -4.56  -4.39  -616.763575    3      1      
iter:  17  13:39:56  -4.32  -4.50  -616.764211    3      1      
iter:  18  13:42:23  -4.99  -4.28  -616.763756    2      1      
iter:  19  13:44:50  -3.06  -4.43  -616.769299    3      1      
iter:  20  13:47:17  -3.19  -3.79  -616.762817    3      1      
iter:  21  13:49:43  -3.22  -4.21  -616.762911    3      1      
iter:  22  13:52:05  -3.53  -4.46  -616.763215    2      1      
iter:  23  13:54:26  -4.21  -4.64  -616.763419    3      1      
iter:  24  13:56:47  -4.08  -4.67  -616.763311    2      1      
iter:  25  13:59:08  -4.49  -4.89  -616.763473    2      1      
iter:  26  14:01:29  -3.90  -5.09  -616.763576    3      1      
iter:  27  14:03:51  -4.55  -4.75  -616.763571    2      1      
iter:  28  14:06:12  -4.95  -4.71  -616.763554    2      1      
iter:  29  14:08:33  -5.47  -4.69  -616.763563    2      1      
iter:  30  14:10:55  -5.75  -4.70  -616.763513    2      1      
iter:  31  14:13:13  -4.77  -4.65  -616.763632    3      1      
iter:  32  14:15:27  -5.93  -4.52  -616.763527    3      1      
iter:  33  14:17:42  -6.20  -4.61  -616.763482    2      1      
iter:  34  14:19:55  -4.98  -4.51  -616.763385    3      1      
iter:  35  14:22:09  -5.48  -4.95  -616.763403    2      1      
iter:  36  14:24:23  -5.26  -5.04  -616.763458    2      1      
iter:  37  14:26:37  -5.30  -5.26  -616.763341    2      1      
iter:  38  14:28:51  -5.25  -5.04  -616.763513    2      1      
iter:  39  14:31:07  -6.28  -5.21  -616.763439    2      1      
iter:  40  14:33:24  -5.61  -5.48  -616.763462    3      1      
iter:  41  14:35:50  -6.08  -5.35  -616.763466    2      1      
iter:  42  14:38:17  -5.88  -5.76  -616.763470    2      1      
iter:  43  14:40:38  -6.74  -5.67  -616.763461    2      1      
iter:  44  14:43:00  -7.01  -5.87  -616.763471    2      1      
iter:  45  14:45:22  -8.30  -5.88  -616.763443    2      1      

Converged after 45 iterations.

Dipole moment: (-48.249920, -51.175882, -0.891008) |e|*Ang

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

Kinetic:       +666.943596
Potential:     -826.698540
External:        +0.000000
XC:            -488.354365
Entropy (-ST):   -0.515724
Local:          +31.603729
--------------------------
Free energy:   -617.021305
Extrapolated:  -616.763443

Fermi level: -7.57776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.75110    0.18886
  0   295     -7.62487    0.13681
  0   296     -7.44907    0.04809
  0   297     -6.42623    0.00000

  1   294     -7.73290    0.36672
  1   295     -7.70549    0.34755
  1   296     -7.50628    0.14602
  1   297     -6.19843    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98047
  1 Ti   -0.00009    0.00525   -3.01698
  2 Ti    0.00009   -0.00123    3.23938
  3 O    -2.34001   -0.00033   -1.01869
  4 O     2.33975   -0.00034   -1.01866
  5 O    -0.00017   -0.00498    0.67302
  6 O    -0.00034    0.00372   -1.94751
  7 Ti    0.00348    0.00262    2.35749
  8 Ti   -0.00209    0.08504   -0.26806
  9 O    -0.65934    0.00310   -0.08220
 10 O     0.65337    0.00997   -0.09353
 11 O    -0.01014    0.02177   -1.24341
 12 O     0.00021    0.00242    0.00433
 13 Ti   -0.00031   -0.00402   -0.01241
 14 Ti   -0.00142   -0.02559    0.01930
 15 O    -0.00277   -0.02202    0.00020
 16 O     0.00756   -0.00994   -0.01090
 17 O     0.01067    0.00446    0.01453
 18 O     0.01268   -0.01179   -0.01156
 19 Ti    0.00404   -0.00762    0.01888
 20 Ti   -0.00452    0.00731   -0.18229
 21 O    -0.03846    0.03479    0.05082
 22 O     0.03810    0.03597    0.03164
 23 O    -0.00925    0.00516   -0.00069
 24 O     0.00002    0.00206    1.97971
 25 Ti    0.00001   -0.00666   -3.00339
 26 Ti    0.00011   -0.00026    3.23776
 27 O    -2.33939    0.00081   -1.01815
 28 O     2.33911    0.00085   -1.01817
 29 O    -0.00083    0.00867    0.68267
 30 O    -0.00033    0.00418   -1.94623
 31 Ti    0.00235    0.01287    2.37909
 32 Ti   -0.00420   -0.02431   -0.25351
 33 O    -0.70142    0.02515   -0.05214
 34 O     0.69794    0.02193   -0.05894
 35 O    -0.01119    0.03596   -1.23842
 36 O     0.00078   -0.01659    0.00577
 37 Ti    0.00186    0.00596   -0.01569
 38 Ti    0.00031   -0.00041    0.00366
 39 O     0.00727   -0.00384    0.00300
 40 O     0.00358   -0.00130    0.00275
 41 O    -0.00263   -0.01788    0.01327
 42 O    -0.00154   -0.00643   -0.01209
 43 Ti    0.00166   -0.00601    0.01407
 44 Ti    0.00144   -0.02096    0.00749
 45 O    -0.03229   -0.04530    0.03622
 46 O     0.03704   -0.04338    0.03077
 47 O    -0.00096    0.00875   -0.00183
 48 O     0.00006   -0.00051    1.98203
 49 Ti   -0.00014   -0.00082   -3.00990
 50 Ti    0.00012    0.00218    3.23891
 51 O    -2.33890   -0.00035   -1.01792
 52 O     2.33862   -0.00030   -1.01783
 53 O    -0.00136    0.01592    0.69759
 54 O    -0.00039   -0.00042   -1.94704
 55 Ti    0.00563   -0.00946    2.37870
 56 Ti   -0.00522   -0.05419   -0.29928
 57 O    -0.70941    0.02988   -0.04074
 58 O     0.70251    0.02713   -0.05541
 59 O    -0.00855    0.04719   -1.24764
 60 O     0.00584   -0.00950   -0.00159
 61 Ti   -0.00411   -0.00921   -0.01876
 62 Ti   -0.00507    0.00483    0.01683
 63 O    -0.00077   -0.01574    0.00657
 64 O     0.00436    0.00209   -0.00467
 65 O     0.01328   -0.00855    0.00956
 66 O     0.00084    0.00099   -0.03124
 67 Ti    0.00192    0.02389    0.02740
 68 Ti    0.01041   -0.02370    0.02144
 69 O    -0.01256    0.00560   -0.00849
 70 O     0.01588    0.00737   -0.00244
 71 O     0.00231   -0.03428   -0.01562
 72 N    -0.01980    0.15780    0.44311
 73 N     0.00394   -0.21952   -0.41000
 74 O    -0.02006    0.02102    0.00206

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.298381    1.671515   25.339107    ( 0.0000,  0.0000,  0.0000)
  73 N      3.279256    2.078570   26.367938    ( 0.0000,  0.0000,  0.0000)
  74 O      3.256472    4.539328   23.629524    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:15:06  -2.54   +inf  -616.770760    4      1      
iter:   2  15:17:29  -3.13  -3.32  -616.761609    3      1      
iter:   3  15:19:51  -3.46  -3.11  -616.764802    3      1      
iter:   4  15:22:18  -3.73  -3.87  -616.764038    2      1      
iter:   5  15:24:45  -3.79  -3.91  -616.764624    2      1      
iter:   6  15:27:12  -3.20  -3.84  -616.762945    3      1      
iter:   7  15:29:40  -4.04  -3.98  -616.763593    3      1      
iter:   8  15:32:07  -4.33  -4.15  -616.763285    2      1      
iter:   9  15:34:35  -4.75  -4.24  -616.762742    2      1      
iter:  10  15:37:02  -4.64  -4.44  -616.763883    3      1      
iter:  11  15:39:30  -4.52  -4.13  -616.763014    3      1      
iter:  12  15:41:57  -4.44  -4.49  -616.762836    3      1      
iter:  13  15:44:25  -5.43  -4.53  -616.762447    2      1      
iter:  14  15:46:52  -5.16  -4.42  -616.762805    2      1      
iter:  15  15:49:19  -6.06  -4.82  -616.762783    2      1      
iter:  16  15:51:46  -5.00  -4.84  -616.762983    3      1      
iter:  17  15:54:11  -5.86  -4.62  -616.762821    2      1      
iter:  18  15:56:33  -4.96  -4.70  -616.762829    2      1      
iter:  19  15:58:54  -5.31  -4.52  -616.762890    2      1      
iter:  20  16:01:15  -6.18  -4.50  -616.762849    2      1      
iter:  21  16:03:37  -6.00  -4.60  -616.762913    3      1      
iter:  22  16:05:54  -5.15  -4.60  -616.763027    2      1      
iter:  23  16:08:10  -5.96  -4.68  -616.762922    2      1      
iter:  24  16:10:26  -6.37  -4.79  -616.762758    2      1      
iter:  25  16:12:42  -5.96  -4.73  -616.762704    2      1      
iter:  26  16:14:59  -6.05  -4.62  -616.762892    2      1      
iter:  27  16:17:15  -5.29  -4.85  -616.762793    3      1      
iter:  28  16:19:31  -6.09  -5.06  -616.762814    2      1      
iter:  29  16:21:47  -6.46  -5.19  -616.762841    2      1      
iter:  30  16:23:59  -6.94  -5.41  -616.762863    2      1      
iter:  31  16:26:09  -7.21  -5.49  -616.762845    2      1      
iter:  32  16:28:19  -7.52  -5.58  -616.762881    2      1      

Converged after 32 iterations.

Dipole moment: (-48.249750, -51.176797, -0.891548) |e|*Ang

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

Kinetic:       +667.108370
Potential:     -826.832474
External:        +0.000000
XC:            -488.386957
Entropy (-ST):   -0.515618
Local:          +31.605988
--------------------------
Free energy:   -617.020690
Extrapolated:  -616.762881

Fermi level: -7.57811

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.75162    0.18890
  0   295     -7.62511    0.13675
  0   296     -7.44937    0.04807
  0   297     -6.42672    0.00000

  1   294     -7.73320    0.36669
  1   295     -7.70577    0.34750
  1   296     -7.50657    0.14596
  1   297     -6.19892    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00066    1.98077
  1 Ti   -0.00009    0.00525   -3.01692
  2 Ti    0.00009   -0.00123    3.23928
  3 O    -2.34010   -0.00033   -1.01857
  4 O     2.33984   -0.00034   -1.01853
  5 O    -0.00017   -0.00498    0.67321
  6 O    -0.00034    0.00372   -1.94748
  7 Ti    0.00348    0.00263    2.35775
  8 Ti   -0.00209    0.08505   -0.26776
  9 O    -0.65938    0.00310   -0.08208
 10 O     0.65341    0.00997   -0.09341
 11 O    -0.01014    0.02177   -1.24335
 12 O     0.00021    0.00245    0.00449
 13 Ti   -0.00030   -0.00413   -0.01228
 14 Ti   -0.00142   -0.02556    0.01927
 15 O    -0.00277   -0.02196    0.00037
 16 O     0.00756   -0.00989   -0.01075
 17 O     0.01064    0.00451    0.01479
 18 O     0.01269   -0.01172   -0.01180
 19 Ti    0.00347   -0.00787    0.02005
 20 Ti   -0.00393    0.00712   -0.18336
 21 O    -0.03886    0.03513    0.05155
 22 O     0.03844    0.03644    0.03270
 23 O    -0.00903    0.00517    0.00026
 24 O     0.00002    0.00206    1.98004
 25 Ti    0.00001   -0.00666   -3.00333
 26 Ti    0.00011   -0.00026    3.23765
 27 O    -2.33947    0.00081   -1.01803
 28 O     2.33920    0.00085   -1.01805
 29 O    -0.00083    0.00867    0.68286
 30 O    -0.00033    0.00418   -1.94621
 31 Ti    0.00235    0.01286    2.37935
 32 Ti   -0.00420   -0.02431   -0.25321
 33 O    -0.70146    0.02514   -0.05203
 34 O     0.69798    0.02192   -0.05883
 35 O    -0.01119    0.03596   -1.23838
 36 O     0.00078   -0.01662    0.00595
 37 Ti    0.00184    0.00616   -0.01563
 38 Ti    0.00032   -0.00034    0.00388
 39 O     0.00729   -0.00385    0.00314
 40 O     0.00358   -0.00132    0.00289
 41 O    -0.00260   -0.01800    0.01322
 42 O    -0.00151   -0.00653   -0.01218
 43 Ti    0.00119   -0.00583    0.01496
 44 Ti    0.00335   -0.02352    0.00815
 45 O    -0.03195   -0.04596    0.03531
 46 O     0.03684   -0.04412    0.03122
 47 O    -0.00055    0.00863   -0.00123
 48 O     0.00006   -0.00052    1.98233
 49 Ti   -0.00014   -0.00082   -3.00984
 50 Ti    0.00012    0.00218    3.23880
 51 O    -2.33898   -0.00035   -1.01780
 52 O     2.33871   -0.00030   -1.01771
 53 O    -0.00136    0.01593    0.69777
 54 O    -0.00039   -0.00042   -1.94702
 55 Ti    0.00563   -0.00946    2.37895
 56 Ti   -0.00522   -0.05419   -0.29898
 57 O    -0.70945    0.02988   -0.04063
 58 O     0.70255    0.02713   -0.05530
 59 O    -0.00855    0.04720   -1.24761
 60 O     0.00583   -0.00951   -0.00145
 61 Ti   -0.00413   -0.00924   -0.01854
 62 Ti   -0.00508    0.00473    0.01714
 63 O    -0.00074   -0.01579    0.00670
 64 O     0.00434    0.00206   -0.00454
 65 O     0.01327   -0.00854    0.00961
 66 O     0.00085    0.00101   -0.03159
 67 Ti    0.00182    0.02403    0.02794
 68 Ti    0.01060   -0.02395    0.02185
 69 O    -0.01264    0.00576   -0.00797
 70 O     0.01609    0.00745   -0.00069
 71 O     0.00232   -0.03417   -0.01479
 72 N    -0.05352    0.14644    0.28365
 73 N    -0.00127   -0.17315   -0.31492
 74 O    -0.02807    0.03275    0.00726

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.316212    1.665700   25.370712    ( 0.0000,  0.0000,  0.0000)
  73 N      3.282527    2.081155   26.393113    ( 0.0000,  0.0000,  0.0000)
  74 O      3.257468    4.538183   23.629681    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:02:11  -2.29   +inf  -616.780930    4      1      
iter:   2  17:04:33  -2.90  -3.09  -616.773982    3      1      
iter:   3  17:06:55  -3.24  -2.90  -616.768426    2      1      
iter:   4  17:09:17  -3.54  -3.59  -616.765074    3      1      
iter:   5  17:11:39  -3.64  -3.67  -616.766388    2      1      
iter:   6  17:14:01  -3.24  -3.61  -616.761659    4      1      
iter:   7  17:16:22  -3.83  -3.72  -616.764853    3      1      
iter:   8  17:18:45  -3.58  -3.82  -616.763310    2      1      
iter:   9  17:21:06  -4.16  -3.94  -616.761848    3      1      
iter:  10  17:23:28  -4.27  -4.16  -616.763075    3      1      
iter:  11  17:25:31  -4.92  -4.11  -616.762478    3      1      
iter:  12  17:27:35  -5.15  -4.33  -616.762463    2      1      
iter:  13  17:29:40  -5.27  -4.34  -616.762444    2      1      
iter:  14  17:31:45  -5.65  -4.35  -616.762480    2      1      
iter:  15  17:33:51  -5.42  -4.35  -616.762233    3      1      
iter:  16  17:35:56  -4.63  -4.40  -616.762264    3      1      
iter:  17  17:38:01  -5.60  -4.41  -616.761571    3      1      
iter:  18  17:40:06  -5.56  -4.27  -616.762072    3      1      
iter:  19  17:42:12  -5.97  -4.60  -616.762134    3      1      
iter:  20  17:44:17  -6.17  -4.71  -616.762353    2      1      
iter:  21  17:46:22  -6.65  -4.84  -616.762314    2      1      
iter:  22  17:48:27  -6.76  -5.00  -616.762314    2      1      
iter:  23  17:50:32  -6.83  -5.03  -616.762144    3      1      
iter:  24  17:52:38  -7.01  -5.12  -616.762246    2      1      
iter:  25  17:54:43  -7.56  -5.47  -616.762253    2      1      

Converged after 25 iterations.

Dipole moment: (-48.249529, -51.177144, -0.892889) |e|*Ang

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

Kinetic:       +667.485004
Potential:     -827.135827
External:        +0.000000
XC:            -488.461395
Entropy (-ST):   -0.515674
Local:          +31.607802
--------------------------
Free energy:   -617.020090
Extrapolated:  -616.762253

Fermi level: -7.57947

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.75290    0.18888
  0   295     -7.62648    0.13676
  0   296     -7.45077    0.04808
  0   297     -6.42804    0.00000

  1   294     -7.73454    0.36668
  1   295     -7.70717    0.34753
  1   296     -7.50797    0.14600
  1   297     -6.20024    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98023
  1 Ti   -0.00009    0.00524   -3.01719
  2 Ti    0.00009   -0.00123    3.23901
  3 O    -2.34006   -0.00033   -1.01870
  4 O     2.33980   -0.00034   -1.01867
  5 O    -0.00017   -0.00498    0.67328
  6 O    -0.00034    0.00372   -1.94740
  7 Ti    0.00348    0.00262    2.35771
  8 Ti   -0.00209    0.08506   -0.26791
  9 O    -0.65935    0.00310   -0.08207
 10 O     0.65339    0.00997   -0.09339
 11 O    -0.01014    0.02177   -1.24337
 12 O     0.00021    0.00246    0.00447
 13 Ti   -0.00028   -0.00421   -0.01245
 14 Ti   -0.00143   -0.02561    0.01920
 15 O    -0.00275   -0.02191    0.00032
 16 O     0.00754   -0.00984   -0.01082
 17 O     0.01064    0.00454    0.01504
 18 O     0.01269   -0.01169   -0.01175
 19 Ti    0.00298   -0.00801    0.02133
 20 Ti   -0.00338    0.00701   -0.18478
 21 O    -0.03927    0.03549    0.05237
 22 O     0.03874    0.03699    0.03402
 23 O    -0.00875    0.00510    0.00087
 24 O     0.00002    0.00206    1.97948
 25 Ti    0.00001   -0.00666   -3.00360
 26 Ti    0.00011   -0.00026    3.23739
 27 O    -2.33943    0.00081   -1.01816
 28 O     2.33916    0.00085   -1.01818
 29 O    -0.00083    0.00867    0.68294
 30 O    -0.00033    0.00418   -1.94611
 31 Ti    0.00235    0.01288    2.37931
 32 Ti   -0.00420   -0.02431   -0.25334
 33 O    -0.70145    0.02515   -0.05200
 34 O     0.69796    0.02193   -0.05880
 35 O    -0.01119    0.03596   -1.23837
 36 O     0.00078   -0.01662    0.00591
 37 Ti    0.00184    0.00624   -0.01579
 38 Ti    0.00032   -0.00031    0.00375
 39 O     0.00733   -0.00388    0.00312
 40 O     0.00355   -0.00135    0.00287
 41 O    -0.00259   -0.01806    0.01337
 42 O    -0.00152   -0.00665   -0.01227
 43 Ti    0.00081   -0.00596    0.01604
 44 Ti    0.00466   -0.02548    0.01240
 45 O    -0.03234   -0.04613    0.03505
 46 O     0.03734   -0.04443    0.03219
 47 O    -0.00018    0.00853   -0.00101
 48 O     0.00006   -0.00051    1.98179
 49 Ti   -0.00014   -0.00082   -3.01010
 50 Ti    0.00012    0.00218    3.23853
 51 O    -2.33894   -0.00035   -1.01793
 52 O     2.33866   -0.00030   -1.01784
 53 O    -0.00136    0.01593    0.69785
 54 O    -0.00039   -0.00042   -1.94693
 55 Ti    0.00563   -0.00947    2.37893
 56 Ti   -0.00522   -0.05420   -0.29912
 57 O    -0.70943    0.02988   -0.04060
 58 O     0.70254    0.02713   -0.05527
 59 O    -0.00855    0.04720   -1.24761
 60 O     0.00583   -0.00950   -0.00150
 61 Ti   -0.00414   -0.00922   -0.01860
 62 Ti   -0.00509    0.00474    0.01717
 63 O    -0.00071   -0.01581    0.00663
 64 O     0.00431    0.00205   -0.00461
 65 O     0.01327   -0.00853    0.00966
 66 O     0.00085    0.00112   -0.03166
 67 Ti    0.00173    0.02437    0.02862
 68 Ti    0.01080   -0.02411    0.02234
 69 O    -0.01329    0.00552   -0.00740
 70 O     0.01685    0.00714    0.00091
 71 O     0.00237   -0.03392   -0.01429
 72 N    -0.02636    0.01005   -0.03312
 73 N     0.01295   -0.04462    0.03615
 74 O    -0.03160    0.03672    0.00507

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.322498    1.665160   25.387476    ( 0.0000,  0.0000,  0.0000)
  73 N      3.286103    2.082463   26.412711    ( 0.0000,  0.0000,  0.0000)
  74 O      3.257251    4.538468   23.629825    ( 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  19:10:06  -2.75   +inf  -616.764874    4      1      
iter:   2  19:12:09  -3.34  -3.21  -616.793605    2      1      
iter:   3  19:14:13  -3.76  -3.07  -616.763764    3      1      
iter:   4  19:16:18  -4.14  -3.88  -616.763294    3      1      
iter:   5  19:18:23  -4.59  -3.92  -616.764585    3      1      
iter:   6  19:20:28  -4.50  -3.82  -616.762140    3      1      
iter:   7  19:22:33  -3.45  -4.11  -616.761533    4      1      
iter:   8  19:24:38  -4.12  -4.16  -616.761383    2      1      
iter:   9  19:26:43  -3.95  -4.12  -616.761721    3      1      
iter:  10  19:28:49  -5.09  -4.04  -616.761314    3      1      
iter:  11  19:30:54  -3.49  -4.14  -616.761808    3      1      
iter:  12  19:32:59  -4.20  -4.18  -616.761862    3      1      
iter:  13  19:35:05  -4.73  -4.15  -616.761596    2      1      
iter:  14  19:37:10  -5.37  -4.12  -616.761313    3      1      
iter:  15  19:39:15  -4.32  -4.12  -616.760926    3      1      
iter:  16  19:41:20  -4.36  -4.30  -616.761119    3      1      
iter:  17  19:43:25  -3.61  -4.48  -616.761262    3      1      
iter:  18  19:45:30  -4.45  -4.53  -616.761275    3      1      
iter:  19  19:47:35  -4.32  -4.79  -616.761288    3      1      
iter:  20  19:49:40  -4.69  -4.70  -616.761272    3      1      
iter:  21  19:51:46  -5.66  -4.93  -616.761231    2      1      
iter:  22  19:53:51  -6.06  -4.99  -616.761229    3      1      
iter:  23  19:55:56  -6.23  -5.17  -616.761224    2      1      
iter:  24  19:58:01  -6.04  -5.23  -616.761254    3      1      
iter:  25  20:00:07  -6.85  -5.07  -616.761225    2      1      
iter:  26  20:02:12  -6.37  -5.24  -616.761237    2      1      
iter:  27  20:04:17  -7.24  -5.30  -616.761215    2      1      
iter:  28  20:06:20  -7.60  -5.34  -616.761220    2      1      

Converged after 28 iterations.

Dipole moment: (-48.249262, -51.177542, -0.893151) |e|*Ang

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

Kinetic:       +666.935125
Potential:     -826.700490
External:        +0.000000
XC:            -488.345898
Entropy (-ST):   -0.515726
Local:          +31.607906
--------------------------
Free energy:   -617.019083
Extrapolated:  -616.761220

Fermi level: -7.57971

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.75312    0.18888
  0   295     -7.62679    0.13680
  0   296     -7.45107    0.04810
  0   297     -6.42822    0.00000

  1   294     -7.73483    0.36671
  1   295     -7.70746    0.34757
  1   296     -7.50828    0.14607
  1   297     -6.20042    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98099
  1 Ti   -0.00009    0.00524   -3.01667
  2 Ti    0.00009   -0.00123    3.23958
  3 O    -2.34012   -0.00033   -1.01836
  4 O     2.33986   -0.00034   -1.01833
  5 O    -0.00017   -0.00498    0.67326
  6 O    -0.00034    0.00372   -1.94749
  7 Ti    0.00348    0.00261    2.35784
  8 Ti   -0.00209    0.08504   -0.26782
  9 O    -0.65937    0.00309   -0.08207
 10 O     0.65340    0.00997   -0.09340
 11 O    -0.01013    0.02177   -1.24325
 12 O     0.00021    0.00243    0.00456
 13 Ti   -0.00029   -0.00423   -0.01264
 14 Ti   -0.00143   -0.02568    0.01897
 15 O    -0.00266   -0.02193    0.00023
 16 O     0.00746   -0.00985   -0.01090
 17 O     0.01064    0.00448    0.01554
 18 O     0.01268   -0.01168   -0.01161
 19 Ti    0.00291   -0.00807    0.01988
 20 Ti   -0.00329    0.00675   -0.18789
 21 O    -0.03936    0.03557    0.05078
 22 O     0.03885    0.03709    0.03256
 23 O    -0.00852    0.00511   -0.00165
 24 O     0.00002    0.00206    1.98024
 25 Ti    0.00001   -0.00666   -3.00308
 26 Ti    0.00011   -0.00026    3.23796
 27 O    -2.33949    0.00081   -1.01782
 28 O     2.33922    0.00085   -1.01784
 29 O    -0.00083    0.00867    0.68293
 30 O    -0.00033    0.00418   -1.94621
 31 Ti    0.00236    0.01287    2.37942
 32 Ti   -0.00420   -0.02430   -0.25327
 33 O    -0.70145    0.02515   -0.05202
 34 O     0.69797    0.02193   -0.05882
 35 O    -0.01118    0.03596   -1.23827
 36 O     0.00077   -0.01664    0.00599
 37 Ti    0.00183    0.00616   -0.01616
 38 Ti    0.00032   -0.00032    0.00342
 39 O     0.00738   -0.00390    0.00298
 40 O     0.00350   -0.00137    0.00273
 41 O    -0.00260   -0.01806    0.01335
 42 O    -0.00152   -0.00667   -0.01225
 43 Ti    0.00084   -0.00590    0.01496
 44 Ti    0.00434   -0.02466    0.01571
 45 O    -0.03269   -0.04583    0.03367
 46 O     0.03768   -0.04415    0.03075
 47 O    -0.00018    0.00891   -0.00314
 48 O     0.00006   -0.00051    1.98255
 49 Ti   -0.00014   -0.00082   -3.00958
 50 Ti    0.00012    0.00218    3.23911
 51 O    -2.33900   -0.00035   -1.01759
 52 O     2.33873   -0.00030   -1.01750
 53 O    -0.00136    0.01592    0.69783
 54 O    -0.00039   -0.00042   -1.94703
 55 Ti    0.00563   -0.00946    2.37904
 56 Ti   -0.00522   -0.05419   -0.29903
 57 O    -0.70944    0.02988   -0.04062
 58 O     0.70254    0.02713   -0.05529
 59 O    -0.00854    0.04720   -1.24750
 60 O     0.00583   -0.00948   -0.00142
 61 Ti   -0.00414   -0.00911   -0.01896
 62 Ti   -0.00509    0.00483    0.01691
 63 O    -0.00067   -0.01578    0.00651
 64 O     0.00427    0.00207   -0.00473
 65 O     0.01327   -0.00846    0.01010
 66 O     0.00086    0.00113   -0.03151
 67 Ti    0.00176    0.02440    0.02780
 68 Ti    0.01087   -0.02417    0.02056
 69 O    -0.01372    0.00515   -0.00852
 70 O     0.01724    0.00675   -0.00037
 71 O     0.00243   -0.03441   -0.01652
 72 N    -0.04373    0.22113    0.39848
 73 N     0.00254   -0.23031   -0.40790
 74 O    -0.03098    0.03433    0.00083

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.334396    1.664940   25.420153    ( 0.0000,  0.0000,  0.0000)
  73 N      3.291641    2.083177   26.444466    ( 0.0000,  0.0000,  0.0000)
  74 O      3.256681    4.539215   23.630071    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:43:34  -2.27   +inf  -616.771060    4      1      
iter:   2  20:45:38  -2.93  -3.27  -616.762797    3      1      
iter:   3  20:47:41  -3.28  -3.08  -616.765602    3      1      
iter:   4  20:49:44  -3.57  -3.76  -616.765284    2      1      
iter:   5  20:51:48  -3.50  -3.75  -616.766169    2      1      
iter:   6  20:53:51  -2.64  -3.67  -616.763568    3      1      
iter:   7  20:55:54  -3.66  -3.83  -616.762527    3      1      
iter:   8  20:57:58  -3.94  -4.06  -616.763634    3      1      
iter:   9  21:00:01  -4.69  -3.89  -616.761984    3      1      
iter:  10  21:02:04  -4.14  -4.21  -616.761783    3      1      
iter:  11  21:04:07  -4.52  -4.29  -616.761304    3      1      
iter:  12  21:06:11  -4.53  -4.49  -616.761509    3      1      
iter:  13  21:08:14  -4.61  -4.53  -616.761217    2      1      
iter:  14  21:10:17  -5.14  -4.66  -616.761270    3      1      
iter:  15  21:12:21  -5.77  -4.74  -616.761322    3      1      
iter:  16  21:14:24  -5.74  -4.87  -616.761564    3      1      
iter:  17  21:16:27  -5.78  -4.73  -616.761373    2      1      
iter:  18  21:18:31  -6.50  -4.99  -616.761348    2      1      
iter:  19  21:20:34  -6.55  -5.01  -616.761398    2      1      
iter:  20  21:22:38  -6.38  -4.98  -616.761339    2      1      
iter:  21  21:24:41  -6.87  -5.18  -616.761357    2      1      
iter:  22  21:26:44  -6.75  -5.18  -616.761293    2      1      
iter:  23  21:28:48  -6.58  -5.41  -616.761296    2      1      
iter:  24  21:30:51  -6.78  -5.55  -616.761280    2      1      
iter:  25  21:32:54  -7.35  -5.55  -616.761308    2      1      
iter:  26  21:34:58  -7.48  -5.64  -616.761309    2      1      

Converged after 26 iterations.

Dipole moment: (-48.248932, -51.177271, -0.893741) |e|*Ang

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

Kinetic:       +666.938535
Potential:     -826.704245
External:        +0.000000
XC:            -488.344785
Entropy (-ST):   -0.515745
Local:          +31.607059
--------------------------
Free energy:   -617.019182
Extrapolated:  -616.761309

Fermi level: -7.58023

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.75365    0.18888
  0   295     -7.62737    0.13682
  0   296     -7.45164    0.04812
  0   297     -6.42878    0.00000

  1   294     -7.73539    0.36673
  1   295     -7.70800    0.34758
  1   296     -7.50883    0.14609
  1   297     -6.20098    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98058
  1 Ti   -0.00009    0.00524   -3.01703
  2 Ti    0.00009   -0.00123    3.23922
  3 O    -2.34004   -0.00033   -1.01860
  4 O     2.33978   -0.00034   -1.01856
  5 O    -0.00017   -0.00498    0.67323
  6 O    -0.00034    0.00372   -1.94746
  7 Ti    0.00348    0.00261    2.35756
  8 Ti   -0.00209    0.08505   -0.26801
  9 O    -0.65935    0.00310   -0.08214
 10 O     0.65339    0.00997   -0.09347
 11 O    -0.01014    0.02177   -1.24336
 12 O     0.00021    0.00241    0.00460
 13 Ti   -0.00030   -0.00423   -0.01281
 14 Ti   -0.00143   -0.02561    0.01929
 15 O    -0.00264   -0.02197    0.00031
 16 O     0.00743   -0.00989   -0.01081
 17 O     0.01063    0.00455    0.01569
 18 O     0.01270   -0.01168   -0.01162
 19 Ti    0.00277   -0.00777    0.02077
 20 Ti   -0.00309    0.00708   -0.18931
 21 O    -0.03980    0.03588    0.05210
 22 O     0.03926    0.03751    0.03412
 23 O    -0.00830    0.00509   -0.00095
 24 O     0.00002    0.00206    1.97983
 25 Ti    0.00001   -0.00666   -3.00344
 26 Ti    0.00011   -0.00026    3.23761
 27 O    -2.33942    0.00081   -1.01805
 28 O     2.33915    0.00085   -1.01808
 29 O    -0.00083    0.00867    0.68290
 30 O    -0.00033    0.00418   -1.94617
 31 Ti    0.00235    0.01289    2.37916
 32 Ti   -0.00420   -0.02431   -0.25347
 33 O    -0.70145    0.02515   -0.05208
 34 O     0.69796    0.02193   -0.05888
 35 O    -0.01119    0.03596   -1.23837
 36 O     0.00077   -0.01662    0.00602
 37 Ti    0.00184    0.00625   -0.01609
 38 Ti    0.00032   -0.00036    0.00377
 39 O     0.00742   -0.00386    0.00312
 40 O     0.00346   -0.00133    0.00286
 41 O    -0.00262   -0.01803    0.01394
 42 O    -0.00149   -0.00661   -0.01207
 43 Ti    0.00079   -0.00573    0.01613
 44 Ti    0.00364   -0.02347    0.02207
 45 O    -0.03355   -0.04562    0.03586
 46 O     0.03845   -0.04411    0.03256
 47 O    -0.00037    0.00884   -0.00236
 48 O     0.00006   -0.00051    1.98214
 49 Ti   -0.00014   -0.00082   -3.00994
 50 Ti    0.00012    0.00217    3.23875
 51 O    -2.33893   -0.00035   -1.01783
 52 O     2.33865   -0.00030   -1.01774
 53 O    -0.00136    0.01593    0.69780
 54 O    -0.00039   -0.00042   -1.94699
 55 Ti    0.00563   -0.00947    2.37877
 56 Ti   -0.00522   -0.05419   -0.29923
 57 O    -0.70944    0.02988   -0.04067
 58 O     0.70254    0.02713   -0.05534
 59 O    -0.00855    0.04720   -1.24759
 60 O     0.00583   -0.00947   -0.00138
 61 Ti   -0.00413   -0.00922   -0.01889
 62 Ti   -0.00509    0.00480    0.01709
 63 O    -0.00063   -0.01578    0.00664
 64 O     0.00423    0.00206   -0.00461
 65 O     0.01326   -0.00851    0.01024
 66 O     0.00088    0.00108   -0.03143
 67 Ti    0.00175    0.02390    0.02863
 68 Ti    0.01102   -0.02460    0.02128
 69 O    -0.01417    0.00465   -0.00776
 70 O     0.01761    0.00626   -0.00013
 71 O     0.00250   -0.03436   -0.01584
 72 N    -0.05381    0.15479    0.33214
 73 N     0.01762   -0.22169   -0.36267
 74 O    -0.02813    0.02744   -0.00831

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.336711    1.666073   25.440722    ( 0.0000,  0.0000,  0.0000)
  73 N      3.295657    2.082433   26.470080    ( 0.0000,  0.0000,  0.0000)
  74 O      3.256813    4.538870   23.629283    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:37:51  -2.58   +inf  -616.760818    4      1      
iter:   2  22:39:55  -3.19  -3.28  -616.782645    3      1      
iter:   3  22:41:58  -3.57  -3.15  -616.761328    3      1      
iter:   4  22:44:01  -3.90  -3.87  -616.761535    3      1      
iter:   5  22:46:05  -3.72  -3.85  -616.762685    3      1      
iter:   6  22:48:08  -2.90  -3.76  -616.758419    4      1      
iter:   7  22:50:11  -3.51  -3.93  -616.759199    3      1      
iter:   8  22:52:14  -3.49  -3.94  -616.760261    3      1      
iter:   9  22:54:17  -4.59  -3.87  -616.760137    3      1      
iter:  10  22:56:21  -4.75  -3.94  -616.758974    3      1      
iter:  11  22:58:24  -4.12  -4.19  -616.758999    3      1      
iter:  12  23:00:27  -4.67  -4.28  -616.758460    3      1      
iter:  13  23:02:31  -3.78  -4.44  -616.758773    3      1      
iter:  14  23:04:34  -4.82  -4.55  -616.758707    3      1      
iter:  15  23:06:37  -5.19  -4.66  -616.758657    2      1      
iter:  16  23:08:41  -5.19  -4.63  -616.758722    2      1      
iter:  17  23:10:44  -4.37  -4.60  -616.758769    2      1      
iter:  18  23:12:48  -5.38  -4.41  -616.758387    3      1      
iter:  19  23:14:51  -4.64  -4.41  -616.758537    3      1      
iter:  20  23:16:54  -4.40  -4.81  -616.758470    3      1      
iter:  21  23:18:58  -5.74  -4.81  -616.758621    2      1      
iter:  22  23:21:01  -5.47  -4.97  -616.758617    3      1      
iter:  23  23:23:05  -5.31  -5.13  -616.758535    2      1      
iter:  24  23:25:08  -5.39  -5.02  -616.758635    3      1      
iter:  25  23:27:11  -6.35  -5.14  -616.758620    2      1      
iter:  26  23:29:15  -5.19  -5.20  -616.758595    3      1      
iter:  27  23:31:18  -6.25  -5.09  -616.758547    2      1      
iter:  28  23:33:21  -6.06  -5.13  -616.758576    2      1      
iter:  29  23:35:25  -6.20  -5.52  -616.758575    2      1      
iter:  30  23:37:29  -7.13  -5.63  -616.758570    2      1      
iter:  31  23:39:34  -7.97  -5.55  -616.758572    2      1      

Converged after 31 iterations.

Dipole moment: (-48.248949, -51.177003, -0.894687) |e|*Ang

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

Kinetic:       +666.373479
Potential:     -826.251506
External:        +0.000000
XC:            -488.228107
Entropy (-ST):   -0.515698
Local:          +31.605411
--------------------------
Free energy:   -617.016421
Extrapolated:  -616.758572

Fermi level: -7.58117

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.75454    0.18886
  0   295     -7.62810    0.13672
  0   296     -7.45247    0.04808
  0   297     -6.42968    0.00000

  1   294     -7.73620    0.36665
  1   295     -7.70888    0.34753
  1   296     -7.50967    0.14600
  1   297     -6.20188    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98060
  1 Ti   -0.00009    0.00524   -3.01704
  2 Ti    0.00009   -0.00123    3.23909
  3 O    -2.34003   -0.00033   -1.01868
  4 O     2.33977   -0.00034   -1.01865
  5 O    -0.00017   -0.00498    0.67319
  6 O    -0.00034    0.00373   -1.94744
  7 Ti    0.00348    0.00262    2.35765
  8 Ti   -0.00209    0.08505   -0.26797
  9 O    -0.65934    0.00310   -0.08212
 10 O     0.65337    0.00997   -0.09345
 11 O    -0.01014    0.02178   -1.24340
 12 O     0.00021    0.00240    0.00448
 13 Ti   -0.00029   -0.00429   -0.01263
 14 Ti   -0.00143   -0.02566    0.01928
 15 O    -0.00269   -0.02193    0.00028
 16 O     0.00748   -0.00985   -0.01084
 17 O     0.01064    0.00442    0.01540
 18 O     0.01269   -0.01185   -0.01167
 19 Ti    0.00286   -0.00777    0.02026
 20 Ti   -0.00318    0.00857   -0.19033
 21 O    -0.03952    0.03605    0.05220
 22 O     0.03895    0.03767    0.03424
 23 O    -0.00821    0.00479   -0.00242
 24 O     0.00002    0.00206    1.97985
 25 Ti    0.00001   -0.00666   -3.00344
 26 Ti    0.00011   -0.00026    3.23747
 27 O    -2.33941    0.00081   -1.01814
 28 O     2.33914    0.00085   -1.01817
 29 O    -0.00083    0.00867    0.68285
 30 O    -0.00033    0.00418   -1.94616
 31 Ti    0.00235    0.01289    2.37925
 32 Ti   -0.00420   -0.02431   -0.25340
 33 O    -0.70143    0.02515   -0.05206
 34 O     0.69795    0.02193   -0.05886
 35 O    -0.01119    0.03596   -1.23842
 36 O     0.00077   -0.01664    0.00585
 37 Ti    0.00184    0.00639   -0.01591
 38 Ti    0.00031   -0.00034    0.00363
 39 O     0.00734   -0.00387    0.00306
 40 O     0.00353   -0.00134    0.00281
 41 O    -0.00261   -0.01809    0.01315
 42 O    -0.00151   -0.00666   -0.01232
 43 Ti    0.00085   -0.00561    0.01613
 44 Ti    0.00383   -0.02447    0.00282
 45 O    -0.03209   -0.04790    0.03477
 46 O     0.03697   -0.04640    0.03164
 47 O    -0.00029    0.00907   -0.00349
 48 O     0.00006   -0.00051    1.98216
 49 Ti   -0.00014   -0.00082   -3.00995
 50 Ti    0.00012    0.00217    3.23862
 51 O    -2.33892   -0.00035   -1.01791
 52 O     2.33864   -0.00030   -1.01782
 53 O    -0.00136    0.01593    0.69776
 54 O    -0.00039   -0.00042   -1.94697
 55 Ti    0.00563   -0.00948    2.37887
 56 Ti   -0.00522   -0.05420   -0.29918
 57 O    -0.70942    0.02988   -0.04065
 58 O     0.70252    0.02713   -0.05532
 59 O    -0.00855    0.04719   -1.24765
 60 O     0.00583   -0.00943   -0.00151
 61 Ti   -0.00413   -0.00928   -0.01868
 62 Ti   -0.00509    0.00482    0.01715
 63 O    -0.00072   -0.01580    0.00657
 64 O     0.00432    0.00205   -0.00467
 65 O     0.01326   -0.00838    0.00982
 66 O     0.00087    0.00131   -0.03160
 67 Ti    0.00177    0.02375    0.02852
 68 Ti    0.01097   -0.02615    0.02134
 69 O    -0.01271    0.00684   -0.00830
 70 O     0.01616    0.00850   -0.00054
 71 O     0.00252   -0.03422   -0.01674
 72 N    -0.08029    0.32569    0.83803
 73 N     0.00997   -0.44284   -0.81263
 74 O    -0.03009    0.02921    0.01592

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.342705    1.666751   25.467627    ( 0.0000,  0.0000,  0.0000)
  73 N      3.300299    2.080967   26.493957    ( 0.0000,  0.0000,  0.0000)
  74 O      3.256121    4.539635   23.629264    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:32:09  -2.49   +inf  -616.795984    4      1      
iter:   2  00:34:12  -3.07  -2.98  -616.792304    4      1      
iter:   3  00:36:16  -3.45  -2.79  -616.771236    3      1      
iter:   4  00:38:19  -3.85  -3.47  -616.764924    3      1      
iter:   5  00:40:23  -3.93  -3.64  -616.766261    2      1      
iter:   6  00:42:26  -3.51  -3.59  -616.759924    4      1      
iter:   7  00:44:29  -4.14  -3.55  -616.765737    3      1      
iter:   8  00:46:33  -3.56  -3.66  -616.762623    3      1      
iter:   9  00:48:36  -4.11  -3.91  -616.760342    3      1      
iter:  10  00:50:39  -4.08  -4.05  -616.762042    3      1      
iter:  11  00:52:43  -4.88  -4.13  -616.761642    3      1      
iter:  12  00:54:46  -4.16  -4.26  -616.761830    3      1      
iter:  13  00:56:49  -4.89  -4.12  -616.760951    3      1      
iter:  14  00:58:53  -4.93  -4.16  -616.761378    3      1      
iter:  15  01:00:56  -5.51  -4.28  -616.761186    2      1      
iter:  16  01:03:00  -4.97  -4.25  -616.760991    3      1      
iter:  17  01:05:03  -5.67  -4.23  -616.760856    3      1      
iter:  18  01:07:06  -4.61  -4.19  -616.761097    3      1      
iter:  19  01:09:09  -4.07  -4.11  -616.761327    3      1      
iter:  20  01:11:13  -4.71  -4.38  -616.761154    3      1      
iter:  21  01:13:17  -5.35  -4.45  -616.761501    3      1      
iter:  22  01:15:20  -5.33  -4.52  -616.761424    3      1      
iter:  23  01:17:24  -6.18  -4.65  -616.761278    2      1      
iter:  24  01:19:27  -5.07  -4.80  -616.761233    3      1      
iter:  25  01:21:30  -5.83  -4.88  -616.761295    2      1      
iter:  26  01:23:34  -5.71  -4.95  -616.761279    2      1      
iter:  27  01:25:37  -5.69  -4.98  -616.761309    2      1      
iter:  28  01:27:41  -6.79  -5.18  -616.761278    2      1      
iter:  29  01:29:44  -7.23  -5.26  -616.761310    2      1      
iter:  30  01:31:48  -6.96  -5.41  -616.761301    2      1      
iter:  31  01:33:51  -7.55  -5.48  -616.761301    2      1      

Converged after 31 iterations.

Dipole moment: (-48.248723, -51.176938, -0.895345) |e|*Ang

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

Kinetic:       +666.924260
Potential:     -826.692994
External:        +0.000000
XC:            -488.339997
Entropy (-ST):   -0.515677
Local:          +31.605269
--------------------------
Free energy:   -617.019140
Extrapolated:  -616.761301

Fermi level: -7.58176

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.75515    0.18887
  0   295     -7.62869    0.13672
  0   296     -7.45307    0.04808
  0   297     -6.43030    0.00000

  1   294     -7.73680    0.36666
  1   295     -7.70945    0.34752
  1   296     -7.51025    0.14599
  1   297     -6.20250    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98016
  1 Ti   -0.00009    0.00525   -3.01731
  2 Ti    0.00009   -0.00123    3.23893
  3 O    -2.34000   -0.00033   -1.01870
  4 O     2.33974   -0.00033   -1.01866
  5 O    -0.00017   -0.00498    0.67322
  6 O    -0.00034    0.00372   -1.94743
  7 Ti    0.00348    0.00261    2.35768
  8 Ti   -0.00209    0.08506   -0.26797
  9 O    -0.65935    0.00310   -0.08208
 10 O     0.65338    0.00997   -0.09341
 11 O    -0.01014    0.02177   -1.24340
 12 O     0.00021    0.00245    0.00454
 13 Ti   -0.00030   -0.00428   -0.01281
 14 Ti   -0.00142   -0.02560    0.01925
 15 O    -0.00269   -0.02197    0.00028
 16 O     0.00749   -0.00989   -0.01083
 17 O     0.01063    0.00439    0.01530
 18 O     0.01270   -0.01180   -0.01203
 19 Ti    0.00275   -0.00750    0.02221
 20 Ti   -0.00309    0.00867   -0.19036
 21 O    -0.04007    0.03643    0.05408
 22 O     0.03955    0.03803    0.03610
 23 O    -0.00832    0.00446   -0.00011
 24 O     0.00002    0.00206    1.97941
 25 Ti    0.00001   -0.00666   -3.00371
 26 Ti    0.00011   -0.00026    3.23730
 27 O    -2.33938    0.00081   -1.01816
 28 O     2.33911    0.00085   -1.01818
 29 O    -0.00083    0.00867    0.68287
 30 O    -0.00033    0.00417   -1.94615
 31 Ti    0.00235    0.01290    2.37928
 32 Ti   -0.00420   -0.02430   -0.25338
 33 O    -0.70144    0.02514   -0.05201
 34 O     0.69796    0.02192   -0.05881
 35 O    -0.01119    0.03596   -1.23837
 36 O     0.00077   -0.01662    0.00591
 37 Ti    0.00185    0.00644   -0.01615
 38 Ti    0.00031   -0.00033    0.00351
 39 O     0.00734   -0.00385    0.00302
 40 O     0.00353   -0.00131    0.00277
 41 O    -0.00263   -0.01804    0.01292
 42 O    -0.00149   -0.00663   -0.01255
 43 Ti    0.00079   -0.00605    0.01768
 44 Ti    0.00309   -0.02371    0.00429
 45 O    -0.03244   -0.04868    0.03696
 46 O     0.03728   -0.04720    0.03313
 47 O    -0.00062    0.00883   -0.00178
 48 O     0.00006   -0.00051    1.98172
 49 Ti   -0.00014   -0.00082   -3.01022
 50 Ti    0.00012    0.00217    3.23845
 51 O    -2.33889   -0.00035   -1.01793
 52 O     2.33861   -0.00030   -1.01784
 53 O    -0.00136    0.01593    0.69778
 54 O    -0.00039   -0.00041   -1.94696
 55 Ti    0.00563   -0.00948    2.37891
 56 Ti   -0.00522   -0.05421   -0.29917
 57 O    -0.70943    0.02988   -0.04060
 58 O     0.70254    0.02713   -0.05527
 59 O    -0.00855    0.04720   -1.24762
 60 O     0.00583   -0.00949   -0.00146
 61 Ti   -0.00412   -0.00936   -0.01891
 62 Ti   -0.00508    0.00474    0.01692
 63 O    -0.00072   -0.01578    0.00651
 64 O     0.00432    0.00206   -0.00473
 65 O     0.01325   -0.00841    0.00977
 66 O     0.00088    0.00124   -0.03180
 67 Ti    0.00175    0.02394    0.02947
 68 Ti    0.01103   -0.02616    0.02234
 69 O    -0.01265    0.00715   -0.00792
 70 O     0.01600    0.00884   -0.00084
 71 O     0.00251   -0.03374   -0.01485
 72 N    -0.02755    0.16362    0.35767
 73 N    -0.02890   -0.21732   -0.35201
 74 O    -0.02674    0.02124    0.01930

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.352607    1.665985   25.500179    ( 0.0000,  0.0000,  0.0000)
  73 N      3.305317    2.079667   26.518058    ( 0.0000,  0.0000,  0.0000)
  74 O      3.255182    4.540759   23.629489    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:20:34  -2.33   +inf  -616.861086    5      1      
iter:   2  02:22:40  -2.82  -2.73  -616.871859    4      1      
iter:   3  02:24:45  -3.23  -2.60  -616.789439    4      1      
iter:   4  02:26:51  -3.69  -3.13  -616.770069    3      1      
iter:   5  02:28:56  -4.00  -3.37  -616.764598    2      1      
iter:   6  02:31:01  -3.53  -3.49  -616.778614    4      1      
iter:   7  02:33:06  -3.80  -3.17  -616.772932    3      1      
iter:   8  02:35:11  -3.39  -3.29  -616.759369    3      1      
iter:   9  02:37:16  -3.97  -3.97  -616.759988    3      1      
iter:  10  02:39:21  -4.08  -4.00  -616.760103    2      1      
iter:  11  02:41:26  -4.54  -3.95  -616.758625    4      1      
iter:  12  02:43:32  -4.93  -4.10  -616.759037    3      1      
iter:  13  02:45:35  -5.12  -4.18  -616.758737    3      1      
iter:  14  02:47:39  -4.85  -4.18  -616.759002    3      1      
iter:  15  02:49:42  -4.47  -4.31  -616.758701    3      1      
iter:  16  02:51:45  -5.45  -4.30  -616.758914    3      1      
iter:  17  02:53:48  -4.63  -4.40  -616.758690    3      1      
iter:  18  02:55:52  -5.55  -4.19  -616.759149    3      1      
iter:  19  02:57:55  -5.55  -4.50  -616.759024    3      1      
iter:  20  02:59:59  -5.10  -4.59  -616.759082    3      1      
iter:  21  03:02:02  -5.68  -4.77  -616.758948    2      1      
iter:  22  03:04:05  -5.46  -4.86  -616.759059    2      1      
iter:  23  03:06:09  -5.87  -5.02  -616.759023    2      1      
iter:  24  03:08:12  -6.70  -5.11  -616.759024    2      1      
iter:  25  03:10:15  -6.96  -5.18  -616.759007    2      1      
iter:  26  03:12:19  -7.55  -5.27  -616.759013    1      1      

Converged after 26 iterations.

Dipole moment: (-48.248279, -51.177417, -0.895664) |e|*Ang

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

Kinetic:       +668.189637
Potential:     -827.707631
External:        +0.000000
XC:            -488.592423
Entropy (-ST):   -0.515706
Local:          +31.609257
--------------------------
Free energy:   -617.016866
Extrapolated:  -616.759013

Fermi level: -7.58196

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.75536    0.18887
  0   295     -7.62896    0.13675
  0   296     -7.45331    0.04810
  0   297     -6.43048    0.00000

  1   294     -7.73707    0.36670
  1   295     -7.70968    0.34754
  1   296     -7.51050    0.14603
  1   297     -6.20268    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98031
  1 Ti   -0.00009    0.00524   -3.01704
  2 Ti    0.00009   -0.00124    3.23886
  3 O    -2.33997   -0.00033   -1.01879
  4 O     2.33972   -0.00034   -1.01875
  5 O    -0.00017   -0.00498    0.67340
  6 O    -0.00034    0.00373   -1.94736
  7 Ti    0.00349    0.00262    2.35778
  8 Ti   -0.00209    0.08502   -0.26778
  9 O    -0.65931    0.00310   -0.08212
 10 O     0.65334    0.00997   -0.09345
 11 O    -0.01014    0.02178   -1.24331
 12 O     0.00021    0.00240    0.00466
 13 Ti   -0.00032   -0.00425   -0.01309
 14 Ti   -0.00141   -0.02561    0.01919
 15 O    -0.00264   -0.02200    0.00021
 16 O     0.00744   -0.00993   -0.01089
 17 O     0.01063    0.00447    0.01542
 18 O     0.01271   -0.01184   -0.01219
 19 Ti    0.00264   -0.00731    0.02260
 20 Ti   -0.00294    0.00814   -0.19189
 21 O    -0.04021    0.03665    0.05459
 22 O     0.03972    0.03831    0.03678
 23 O    -0.00812    0.00452    0.00020
 24 O     0.00002    0.00206    1.97957
 25 Ti    0.00001   -0.00665   -3.00344
 26 Ti    0.00011   -0.00026    3.23724
 27 O    -2.33935    0.00081   -1.01824
 28 O     2.33908    0.00085   -1.01827
 29 O    -0.00083    0.00867    0.68307
 30 O    -0.00033    0.00418   -1.94607
 31 Ti    0.00235    0.01285    2.37936
 32 Ti   -0.00420   -0.02431   -0.25325
 33 O    -0.70140    0.02515   -0.05207
 34 O     0.69791    0.02193   -0.05887
 35 O    -0.01119    0.03596   -1.23834
 36 O     0.00077   -0.01664    0.00607
 37 Ti    0.00186    0.00645   -0.01635
 38 Ti    0.00031   -0.00035    0.00361
 39 O     0.00737   -0.00383    0.00298
 40 O     0.00349   -0.00129    0.00273
 41 O    -0.00265   -0.01797    0.01326
 42 O    -0.00148   -0.00655   -0.01246
 43 Ti    0.00077   -0.00543    0.01871
 44 Ti    0.00193   -0.02178    0.01123
 45 O    -0.03320   -0.04814    0.03890
 46 O     0.03794   -0.04680    0.03431
 47 O    -0.00095    0.00875   -0.00071
 48 O     0.00006   -0.00051    1.98188
 49 Ti   -0.00014   -0.00082   -3.00994
 50 Ti    0.00012    0.00218    3.23839
 51 O    -2.33886   -0.00035   -1.01802
 52 O     2.33858   -0.00030   -1.01793
 53 O    -0.00136    0.01593    0.69796
 54 O    -0.00039   -0.00042   -1.94689
 55 Ti    0.00563   -0.00945    2.37896
 56 Ti   -0.00522   -0.05416   -0.29901
 57 O    -0.70939    0.02988   -0.04067
 58 O     0.70249    0.02713   -0.05534
 59 O    -0.00855    0.04719   -1.24757
 60 O     0.00583   -0.00942   -0.00132
 61 Ti   -0.00411   -0.00942   -0.01907
 62 Ti   -0.00508    0.00480    0.01683
 63 O    -0.00072   -0.01576    0.00656
 64 O     0.00431    0.00207   -0.00469
 65 O     0.01324   -0.00851    0.00996
 66 O     0.00091    0.00117   -0.03182
 67 Ti    0.00174    0.02322    0.03027
 68 Ti    0.01117   -0.02586    0.02235
 69 O    -0.01292    0.00651   -0.00769
 70 O     0.01614    0.00824   -0.00152
 71 O     0.00258   -0.03387   -0.01460
 72 N    -0.00579   -0.22449   -0.64433
 73 N    -0.08514    0.19225    0.63815
 74 O    -0.02043    0.00931    0.01308

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.353745    1.668263   25.513801    ( 0.0000,  0.0000,  0.0000)
  73 N      3.307684    2.077857   26.534980    ( 0.0000,  0.0000,  0.0000)
  74 O      3.254956    4.540790   23.629372    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:09:17  -2.91   +inf  -616.758757    4      1      
iter:   2  04:11:22  -3.54  -3.63  -616.766709    3      1      
iter:   3  04:13:28  -3.90  -3.49  -616.759695    3      1      
iter:   4  04:15:33  -4.20  -4.12  -616.760029    2      1      
iter:   5  04:17:38  -4.14  -4.14  -616.760724    3      1      
iter:   6  04:19:43  -3.19  -4.05  -616.759832    4      1      
iter:   7  04:21:48  -3.77  -4.18  -616.760070    3      1      
iter:   8  04:23:53  -3.74  -4.13  -616.760495    3      1      
iter:   9  04:25:58  -3.72  -4.04  -616.760893    3      1      
iter:  10  04:28:03  -4.85  -3.97  -616.759914    3      1      
iter:  11  04:30:08  -4.49  -3.99  -616.759220    3      1      
iter:  12  04:32:15  -3.98  -4.15  -616.758931    3      1      
iter:  13  04:34:21  -3.69  -4.27  -616.759087    3      1      
iter:  14  04:36:26  -4.02  -4.59  -616.759392    3      1      
iter:  15  04:38:31  -5.33  -4.82  -616.759253    3      1      
iter:  16  04:40:36  -4.98  -4.91  -616.759483    3      1      
iter:  17  04:42:41  -5.91  -4.73  -616.759432    2      1      
iter:  18  04:44:46  -4.92  -4.79  -616.759419    3      1      
iter:  19  04:46:49  -6.03  -4.94  -616.759380    2      1      
iter:  20  04:48:52  -5.03  -5.04  -616.759359    3      1      
iter:  21  04:50:55  -5.72  -4.90  -616.759286    2      1      
iter:  22  04:52:59  -4.82  -4.93  -616.759342    3      1      
iter:  23  04:55:02  -5.25  -5.20  -616.759272    2      1      
iter:  24  04:57:05  -6.43  -5.09  -616.759278    3      1      
iter:  25  04:59:08  -5.84  -5.38  -616.759283    2      1      
iter:  26  05:01:11  -7.06  -5.61  -616.759289    2      1      
iter:  27  05:03:15  -7.32  -5.76  -616.759295    2      1      
iter:  28  05:05:18  -7.85  -5.89  -616.759298    2      1      

Converged after 28 iterations.

Dipole moment: (-48.248265, -51.176655, -0.896892) |e|*Ang

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

Kinetic:       +667.965792
Potential:     -827.532933
External:        +0.000000
XC:            -488.544315
Entropy (-ST):   -0.515709
Local:          +31.610013
--------------------------
Free energy:   -617.017152
Extrapolated:  -616.759298

Fermi level: -7.58318

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.75657    0.18887
  0   295     -7.63016    0.13674
  0   296     -7.45453    0.04810
  0   297     -6.43169    0.00000

  1   294     -7.73827    0.36669
  1   295     -7.71090    0.34754
  1   296     -7.51172    0.14603
  1   297     -6.20389    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98076
  1 Ti   -0.00009    0.00524   -3.01707
  2 Ti    0.00009   -0.00123    3.23913
  3 O    -2.34000   -0.00033   -1.01858
  4 O     2.33974   -0.00034   -1.01855
  5 O    -0.00017   -0.00498    0.67317
  6 O    -0.00034    0.00373   -1.94745
  7 Ti    0.00349    0.00262    2.35763
  8 Ti   -0.00209    0.08504   -0.26805
  9 O    -0.65937    0.00310   -0.08215
 10 O     0.65340    0.00997   -0.09348
 11 O    -0.01014    0.02177   -1.24340
 12 O     0.00021    0.00238    0.00459
 13 Ti   -0.00032   -0.00427   -0.01286
 14 Ti   -0.00141   -0.02562    0.01950
 15 O    -0.00258   -0.02200    0.00027
 16 O     0.00738   -0.00992   -0.01084
 17 O     0.01063    0.00438    0.01576
 18 O     0.01271   -0.01186   -0.01190
 19 Ti    0.00274   -0.00746    0.02110
 20 Ti   -0.00303    0.00902   -0.19353
 21 O    -0.04016    0.03661    0.05314
 22 O     0.03965    0.03827    0.03534
 23 O    -0.00803    0.00452   -0.00196
 24 O     0.00002    0.00206    1.98001
 25 Ti    0.00001   -0.00666   -3.00348
 26 Ti    0.00011   -0.00026    3.23751
 27 O    -2.33938    0.00081   -1.01804
 28 O     2.33910    0.00085   -1.01806
 29 O    -0.00083    0.00867    0.68283
 30 O    -0.00033    0.00417   -1.94617
 31 Ti    0.00235    0.01287    2.37922
 32 Ti   -0.00420   -0.02431   -0.25350
 33 O    -0.70146    0.02515   -0.05210
 34 O     0.69798    0.02192   -0.05890
 35 O    -0.01119    0.03596   -1.23841
 36 O     0.00077   -0.01663    0.00598
 37 Ti    0.00186    0.00641   -0.01614
 38 Ti    0.00031   -0.00037    0.00372
 39 O     0.00744   -0.00384    0.00303
 40 O     0.00342   -0.00130    0.00278
 41 O    -0.00265   -0.01800    0.01326
 42 O    -0.00149   -0.00658   -0.01239
 43 Ti    0.00085   -0.00564    0.01730
 44 Ti    0.00163   -0.02183    0.00716
 45 O    -0.03313   -0.04819    0.03726
 46 O     0.03781   -0.04689    0.03252
 47 O    -0.00099    0.00911   -0.00295
 48 O     0.00006   -0.00051    1.98232
 49 Ti   -0.00014   -0.00082   -3.00999
 50 Ti    0.00012    0.00218    3.23866
 51 O    -2.33889   -0.00035   -1.01781
 52 O     2.33861   -0.00030   -1.01772
 53 O    -0.00136    0.01593    0.69773
 54 O    -0.00039   -0.00042   -1.94699
 55 Ti    0.00563   -0.00946    2.37883
 56 Ti   -0.00522   -0.05419   -0.29927
 57 O    -0.70945    0.02988   -0.04069
 58 O     0.70255    0.02713   -0.05536
 59 O    -0.00855    0.04719   -1.24764
 60 O     0.00583   -0.00942   -0.00140
 61 Ti   -0.00410   -0.00936   -0.01892
 62 Ti   -0.00507    0.00483    0.01704
 63 O    -0.00065   -0.01576    0.00659
 64 O     0.00424    0.00207   -0.00466
 65 O     0.01324   -0.00839    0.01024
 66 O     0.00091    0.00123   -0.03157
 67 Ti    0.00176    0.02348    0.02907
 68 Ti    0.01114   -0.02674    0.02118
 69 O    -0.01294    0.00663   -0.00872
 70 O     0.01613    0.00838   -0.00273
 71 O     0.00261   -0.03422   -0.01639
 72 N     0.01406   -0.12760   -0.42829
 73 N    -0.07665    0.09722    0.37729
 74 O    -0.01984    0.00882    0.01647

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.355683    1.670343   25.528265    ( 0.0000,  0.0000,  0.0000)
  73 N      3.310088    2.075897   26.551479    ( 0.0000,  0.0000,  0.0000)
  74 O      3.254726    4.540820   23.629297    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:00:07  -2.91   +inf  -616.760061    3      1      
iter:   2  06:02:12  -3.58  -4.11  -616.758823    3      1      
iter:   3  06:04:18  -3.93  -3.98  -616.759809    2      1      
iter:   4  06:06:23  -4.10  -4.19  -616.760296    2      1      
iter:   5  06:08:28  -3.82  -4.22  -616.759730    3      1      
iter:   6  06:10:34  -4.00  -4.42  -616.759783    3      1      
iter:   7  06:12:39  -4.42  -4.49  -616.759654    2      1      
iter:   8  06:14:44  -5.35  -4.60  -616.759197    3      1      
iter:   9  06:16:49  -4.51  -4.56  -616.759941    3      1      
iter:  10  06:18:54  -4.04  -4.39  -616.760058    3      1      
iter:  11  06:20:59  -4.21  -4.28  -616.759097    3      1      
iter:  12  06:23:05  -5.12  -4.59  -616.759325    3      1      
iter:  13  06:25:10  -5.69  -4.90  -616.759440    2      1      
iter:  14  06:27:15  -6.21  -5.13  -616.759439    2      1      
iter:  15  06:29:20  -5.04  -5.08  -616.759463    3      1      
iter:  16  06:31:25  -5.73  -5.16  -616.759458    2      1      
iter:  17  06:33:30  -6.47  -5.14  -616.759473    2      1      
iter:  18  06:35:35  -6.87  -5.25  -616.759453    2      1      
iter:  19  06:37:41  -6.61  -5.30  -616.759479    2      1      
iter:  20  06:39:46  -6.96  -5.33  -616.759507    2      1      
iter:  21  06:41:51  -6.23  -5.25  -616.759565    2      1      
iter:  22  06:43:55  -7.12  -5.07  -616.759421    2      1      
iter:  23  06:45:59  -6.37  -5.33  -616.759524    2      1      
iter:  24  06:48:02  -6.87  -5.35  -616.759472    2      1      
iter:  25  06:50:05  -7.09  -5.56  -616.759451    2      1      
iter:  26  06:52:09  -7.19  -5.50  -616.759464    2      1      
iter:  27  06:54:12  -8.21  -5.76  -616.759483    2      1      

Converged after 27 iterations.

Dipole moment: (-48.248186, -51.176396, -0.897245) |e|*Ang

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

Kinetic:       +667.909767
Potential:     -827.490202
External:        +0.000000
XC:            -488.531891
Entropy (-ST):   -0.515690
Local:          +31.610687
--------------------------
Free energy:   -617.017328
Extrapolated:  -616.759483

Fermi level: -7.58349

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.75689    0.18887
  0   295     -7.63044    0.13673
  0   296     -7.45483    0.04810
  0   297     -6.43202    0.00000

  1   294     -7.73857    0.36668
  1   295     -7.71119    0.34753
  1   296     -7.51201    0.14602
  1   297     -6.20422    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98082
  1 Ti   -0.00009    0.00524   -3.01701
  2 Ti    0.00009   -0.00123    3.23920
  3 O    -2.34003   -0.00033   -1.01850
  4 O     2.33977   -0.00034   -1.01847
  5 O    -0.00017   -0.00498    0.67320
  6 O    -0.00034    0.00373   -1.94744
  7 Ti    0.00349    0.00262    2.35763
  8 Ti   -0.00209    0.08505   -0.26798
  9 O    -0.65936    0.00310   -0.08213
 10 O     0.65339    0.00997   -0.09346
 11 O    -0.01014    0.02177   -1.24338
 12 O     0.00021    0.00238    0.00459
 13 Ti   -0.00033   -0.00427   -0.01282
 14 Ti   -0.00141   -0.02559    0.01957
 15 O    -0.00256   -0.02200    0.00030
 16 O     0.00736   -0.00993   -0.01080
 17 O     0.01062    0.00436    0.01575
 18 O     0.01272   -0.01185   -0.01192
 19 Ti    0.00276   -0.00742    0.02090
 20 Ti   -0.00305    0.00946   -0.19428
 21 O    -0.04023    0.03667    0.05340
 22 O     0.03973    0.03833    0.03557
 23 O    -0.00810    0.00432   -0.00215
 24 O     0.00002    0.00206    1.98008
 25 Ti    0.00001   -0.00666   -3.00342
 26 Ti    0.00011   -0.00026    3.23758
 27 O    -2.33940    0.00081   -1.01796
 28 O     2.33913    0.00085   -1.01798
 29 O    -0.00083    0.00867    0.68285
 30 O    -0.00033    0.00418   -1.94616
 31 Ti    0.00235    0.01288    2.37923
 32 Ti   -0.00420   -0.02431   -0.25342
 33 O    -0.70145    0.02515   -0.05208
 34 O     0.69797    0.02193   -0.05888
 35 O    -0.01119    0.03596   -1.23840
 36 O     0.00077   -0.01664    0.00596
 37 Ti    0.00186    0.00648   -0.01604
 38 Ti    0.00031   -0.00038    0.00380
 39 O     0.00743   -0.00384    0.00307
 40 O     0.00343   -0.00130    0.00282
 41 O    -0.00266   -0.01800    0.01323
 42 O    -0.00148   -0.00657   -0.01232
 43 Ti    0.00087   -0.00551    0.01712
 44 Ti    0.00138   -0.02189    0.00510
 45 O    -0.03297   -0.04855    0.03732
 46 O     0.03764   -0.04727    0.03233
 47 O    -0.00110    0.00924   -0.00351
 48 O     0.00006   -0.00051    1.98238
 49 Ti   -0.00014   -0.00082   -3.00992
 50 Ti    0.00012    0.00218    3.23873
 51 O    -2.33891   -0.00035   -1.01773
 52 O     2.33863   -0.00030   -1.01764
 53 O    -0.00136    0.01593    0.69776
 54 O    -0.00039   -0.00042   -1.94697
 55 Ti    0.00563   -0.00946    2.37884
 56 Ti   -0.00522   -0.05419   -0.29920
 57 O    -0.70944    0.02988   -0.04067
 58 O     0.70254    0.02713   -0.05534
 59 O    -0.00855    0.04719   -1.24763
 60 O     0.00583   -0.00941   -0.00141
 61 Ti   -0.00410   -0.00942   -0.01880
 62 Ti   -0.00507    0.00480    0.01710
 63 O    -0.00066   -0.01576    0.00663
 64 O     0.00424    0.00207   -0.00462
 65 O     0.01324   -0.00837    0.01025
 66 O     0.00092    0.00121   -0.03158
 67 Ti    0.00176    0.02331    0.02888
 68 Ti    0.01114   -0.02719    0.02097
 69 O    -0.01277    0.00694   -0.00872
 70 O     0.01593    0.00871   -0.00298
 71 O     0.00260   -0.03417   -0.01645
 72 N     0.00944   -0.10208   -0.40468
 73 N    -0.04754    0.13769    0.40770
 74 O    -0.01849    0.00787    0.01854

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.360094    1.671093   25.544933    ( 0.0000,  0.0000,  0.0000)
  73 N      3.312317    2.074488   26.569111    ( 0.0000,  0.0000,  0.0000)
  74 O      3.254662    4.540633   23.629270    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:06:04  -2.82   +inf  -616.760212    3      1      
iter:   2  08:08:09  -3.51  -3.94  -616.758112    3      1      
iter:   3  08:10:14  -3.86  -3.79  -616.759909    2      1      
iter:   4  08:12:19  -4.01  -4.13  -616.760437    2      1      
iter:   5  08:14:24  -3.85  -4.14  -616.759352    3      1      
iter:   6  08:16:29  -3.81  -4.31  -616.759884    3      1      
iter:   7  08:18:35  -4.16  -4.32  -616.759570    2      1      
iter:   8  08:20:40  -4.82  -4.50  -616.759310    2      1      
iter:   9  08:22:45  -5.56  -4.70  -616.759300    3      1      
iter:  10  08:24:51  -5.02  -4.71  -616.759394    3      1      
iter:  11  08:26:56  -5.67  -4.75  -616.759141    2      1      
iter:  12  08:29:01  -6.17  -4.86  -616.759330    2      1      
iter:  13  08:31:06  -6.39  -5.12  -616.759272    2      1      
iter:  14  08:33:11  -6.23  -5.14  -616.759301    2      1      
iter:  15  08:35:17  -6.04  -5.28  -616.759287    2      1      
iter:  16  08:37:22  -6.19  -5.09  -616.759337    2      1      
iter:  17  08:39:27  -5.61  -5.27  -616.759314    2      1      
iter:  18  08:41:32  -6.75  -5.33  -616.759325    2      1      
iter:  19  08:43:38  -6.83  -5.41  -616.759302    2      1      
iter:  20  08:45:43  -7.78  -5.58  -616.759336    2      1      

Converged after 20 iterations.

Dipole moment: (-48.248146, -51.176135, -0.897837) |e|*Ang

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

Kinetic:       +667.878859
Potential:     -827.466532
External:        +0.000000
XC:            -488.524446
Entropy (-ST):   -0.515646
Local:          +31.610606
--------------------------
Free energy:   -617.017159
Extrapolated:  -616.759336

Fermi level: -7.58399

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.75746    0.18889
  0   295     -7.63089    0.13670
  0   296     -7.45531    0.04809
  0   297     -6.43257    0.00000

  1   294     -7.73905    0.36667
  1   295     -7.71167    0.34751
  1   296     -7.51249    0.14599
  1   297     -6.20477    0.00000


