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

User:   hao@node253.cluster
Date:   Tue Mar  1 15:41:56 2022
Arch:   x86_64
Pid:    155114
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: -662607.151383

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: 105.61 MiB
  Calculator: 678.10 MiB
    Density: 17.62 MiB
      Arrays: 3.77 MiB
      Localized functions: 12.40 MiB
      Mixer: 1.45 MiB
    Hamiltonian: 3.38 MiB
      Arrays: 2.47 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.91 MiB
    Wavefunctions: 657.11 MiB
      Arrays psit_nG: 526.42 MiB
      Eigensolver: 126.85 MiB
      Projections: 1.92 MiB
      Projectors: 1.91 MiB

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

Number of atoms: 76
Number of atomic orbitals: 520
Number of bands in calculation: 363
Bands to converge: occupied states only
Number of valence electrons: 598

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.857581    2.345374   26.417387    ( 0.0000,  0.0000,  0.0000)
  73 N      2.909599    2.866253   25.343918    ( 0.0000,  0.0000,  0.0000)
  74 O      3.456498    5.172815   23.561404    ( 0.0000,  0.0000,  0.0000)
  75 N      2.913293    3.251731   24.277285    ( 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  15:46:20  +0.73   +inf  -737.809570    2      1      
iter:   2  15:49:40  -0.13  -0.89  -697.144837    5      1      
iter:   3  15:53:00  +0.55  -0.94  -613.120746    36     1      
iter:   4  15:56:19  +0.37  -1.26  -616.360397    3      1      
iter:   5  15:59:40  -0.14  -1.35  -617.931827    36     1      
iter:   6  16:03:00  -0.48  -1.35  -626.669085    33     1      
iter:   7  16:05:55  -0.71  -1.32  -622.104085    4      1      
iter:   8  16:09:01  -0.62  -1.37  -619.691189    31     1      
iter:   9  16:12:35  -0.88  -1.42  -619.772961    4      1      
iter:  10  16:16:07  -1.33  -1.44  -621.923312    31     1      
iter:  11  16:19:40  -1.04  -1.54  -621.464098    4      1      
iter:  12  16:23:07  -1.22  -1.82  -620.880128    3      1      
iter:  13  16:26:27  -1.75  -1.90  -620.568181    33     1      
iter:  14  16:29:50  -1.57  -1.94  -621.192350    5      1      
iter:  15  16:33:10  -2.03  -2.02  -620.489335    32     1      
iter:  16  16:36:32  -1.71  -2.06  -621.181789    32     1      
iter:  17  16:39:54  -2.02  -2.06  -620.981944    4      1      
iter:  18  16:43:16  -2.19  -2.21  -620.981799    3      1      
iter:  19  16:46:36  -2.62  -2.28  -620.784137    4      1      
iter:  20  16:49:58  -2.83  -2.35  -620.705404    3      1      
iter:  21  16:53:20  -2.29  -2.37  -620.714760    5      1      
iter:  22  16:56:40  -2.60  -2.25  -620.615271    4      1      
iter:  23  16:59:58  -2.41  -2.42  -620.470601    5      1      
iter:  24  17:03:18  -2.57  -2.60  -620.493898    3      1      
iter:  25  17:06:21  -2.90  -2.73  -620.474007    3      1      
iter:  26  17:09:15  -3.29  -2.82  -620.462298    4      1      
iter:  27  17:12:20  -3.16  -2.89  -620.456627    4      1      
iter:  28  17:15:51  -3.43  -2.96  -620.464499    3      1      
iter:  29  17:19:21  -3.90  -3.19  -620.465724    3      1      
iter:  30  17:22:51  -4.23  -3.26  -620.468425    3      1      
iter:  31  17:26:15  -4.10  -3.31  -620.465780    3      1      
iter:  32  17:29:36  -4.10  -3.38  -620.468747    3      1      
iter:  33  17:32:56  -4.21  -3.53  -620.470122    3      1      
iter:  34  17:36:16  -4.80  -3.61  -620.469902    2      1      
iter:  35  17:39:36  -5.28  -3.81  -620.467124    3      1      
iter:  36  17:42:56  -5.47  -3.86  -620.468444    3      1      
iter:  37  17:46:00  -5.46  -4.04  -620.468243    3      1      
iter:  38  17:48:55  -5.53  -4.12  -620.469168    3      1      
iter:  39  17:52:22  -5.51  -4.25  -620.468781    2      1      
iter:  40  17:55:53  -5.81  -4.42  -620.468446    2      1      
iter:  41  17:59:24  -6.60  -4.43  -620.468752    2      1      
iter:  42  18:02:57  -6.19  -4.49  -620.468663    2      1      
iter:  43  18:06:24  -6.64  -4.57  -620.468689    2      1      
iter:  44  18:09:41  -6.60  -4.65  -620.468664    2      1      
iter:  45  18:12:56  -6.36  -4.68  -620.468850    2      1      
iter:  46  18:16:12  -6.86  -4.68  -620.468812    2      1      
iter:  47  18:19:25  -6.34  -4.79  -620.468677    2      1      
iter:  48  18:22:33  -7.30  -4.91  -620.468705    2      1      
iter:  49  18:25:40  -7.34  -4.96  -620.468728    2      1      
iter:  50  18:28:48  -7.26  -5.02  -620.468731    2      1      
iter:  51  18:31:56  -7.57  -5.20  -620.468685    2      1      

Converged after 51 iterations.

Dipole moment: (-36.896492, -37.028800, -0.100927) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +673.498984
Potential:     -830.555842
External:        +0.000000
XC:            -495.378538
Entropy (-ST):   -0.464923
Local:          +32.199173
--------------------------
Free energy:   -620.701147
Extrapolated:  -620.468685

Fermi level: -6.84183

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.01758    0.18953
  0   298     -6.90865    0.14691
  0   299     -6.77046    0.07306
  0   300     -5.69956    0.00000

  1   297     -7.05631    0.39785
  1   298     -6.91197    0.29711
  1   299     -6.82785    0.20671
  1   300     -5.47168    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00050    1.96728
  1 Ti   -0.00002   -0.00022   -3.01097
  2 Ti    0.00011   -0.00092    3.26332
  3 O    -2.34850   -0.00049   -1.02437
  4 O     2.34815   -0.00051   -1.02432
  5 O    -0.00095   -0.00929    0.67395
  6 O    -0.00036   -0.00075   -1.94462
  7 Ti    0.00224    0.01501    2.33574
  8 Ti    0.00059    0.09908   -0.27161
  9 O    -0.64828    0.00239   -0.08543
 10 O     0.63980    0.00606   -0.09574
 11 O    -0.01527    0.00874   -1.24122
 12 O    -0.00666   -0.02998    0.06008
 13 Ti    0.00350    0.04202   -0.11616
 14 Ti   -0.01143   -0.01554   -0.07664
 15 O     0.00310   -0.01477    0.01774
 16 O    -0.00835   -0.03060    0.03006
 17 O     0.00082    0.01861    0.35780
 18 O     0.01122    0.05209    0.17230
 19 Ti   -0.01517   -0.01839   -0.06219
 20 Ti   -0.00534   -0.34320   -1.17636
 21 O    -0.21654    0.14628    0.22325
 22 O     0.21631    0.13159    0.22814
 23 O     0.00096    0.11532    0.02042
 24 O     0.00002    0.00063    1.96491
 25 Ti    0.00003    0.00175   -2.99574
 26 Ti    0.00014   -0.00005    3.26119
 27 O    -2.34801    0.00045   -1.02392
 28 O     2.34764    0.00049   -1.02389
 29 O    -0.00146    0.00113    0.65267
 30 O    -0.00017    0.00551   -1.94205
 31 Ti    0.00268    0.01414    2.36903
 32 Ti   -0.00048   -0.04848   -0.28808
 33 O    -0.68543   -0.00589   -0.06610
 34 O     0.67873   -0.00764   -0.07423
 35 O    -0.01757    0.01473   -1.23597
 36 O    -0.00266    0.03001    0.09771
 37 Ti    0.00438   -0.05437   -0.14361
 38 Ti    0.00136   -0.03410   -0.14890
 39 O    -0.03615    0.03534    0.02547
 40 O     0.04111    0.01871    0.02886
 41 O     0.01021    0.05596    0.22443
 42 O    -0.04078    0.02203    0.20163
 43 Ti    0.00405   -0.29040   -0.29659
 44 Ti    0.11731    1.07780   -0.03104
 45 O    -0.36808    0.36050    0.45229
 46 O     0.29069    0.27941    0.39255
 47 O     0.06736   -0.04361    0.23008
 48 O     0.00001    0.00031    1.96778
 49 Ti   -0.00009   -0.00198   -2.99867
 50 Ti    0.00011    0.00164    3.26154
 51 O    -2.34824   -0.00006   -1.02393
 52 O     2.34793   -0.00004   -1.02384
 53 O    -0.00160    0.01252    0.67104
 54 O    -0.00029   -0.00060   -1.94025
 55 Ti    0.00368   -0.02318    2.35602
 56 Ti   -0.00049   -0.04797   -0.36952
 57 O    -0.69098    0.01642   -0.04645
 58 O     0.68230    0.01463   -0.05864
 59 O    -0.01282    0.03939   -1.24996
 60 O     0.00697   -0.00376    0.06725
 61 Ti   -0.02272   -0.01485   -0.12520
 62 Ti    0.00108    0.03854   -0.16862
 63 O     0.01166   -0.00450    0.01658
 64 O    -0.01968    0.00607    0.02376
 65 O     0.03755   -0.02240    0.30749
 66 O    -0.04181   -0.04526    0.24921
 67 Ti    0.30531    0.25423   -0.17450
 68 Ti   -0.28359    0.33299   -0.27298
 69 O    -0.07452   -0.43430   -0.31004
 70 O     0.17077   -0.35818   -0.26610
 71 O    -0.01361   -0.07153   -0.07574
 72 O     0.14666    0.52021    0.03879
 73 N    -0.20621   -0.94814    0.78859
 74 O     0.17597    0.00201   -0.43982
 75 N    -0.23023   -0.72645   -0.25420

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.859370    2.351059   26.413199    ( 0.0000,  0.0000,  0.0000)
  73 N      2.906863    2.856379   25.359032    ( 0.0000,  0.0000,  0.0000)
  74 O      3.458073    5.172560   23.558658    ( 0.0000,  0.0000,  0.0000)
  75 N      2.911857    3.247192   24.271076    ( 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  18:50:29  -1.97   +inf  -620.501009    3      1      
iter:   2  18:54:00  -2.54  -2.95  -620.605298    3      1      
iter:   3  18:57:31  -2.83  -2.80  -620.514217    3      1      
iter:   4  19:01:00  -2.50  -3.16  -620.552757    3      1      
iter:   5  19:04:29  -1.98  -2.99  -620.447531    5      1      
iter:   6  19:07:48  -2.42  -2.96  -620.458165    3      1      
iter:   7  19:11:09  -1.91  -2.87  -620.487087    4      1      
iter:   8  19:14:29  -2.80  -3.19  -620.467468    4      1      
iter:   9  19:17:50  -2.65  -3.21  -620.480076    3      1      
iter:  10  19:21:12  -2.53  -3.28  -620.488781    3      1      
iter:  11  19:24:34  -1.97  -3.27  -620.532599    4      1      
iter:  12  19:27:55  -2.53  -3.10  -620.451506    4      1      
iter:  13  19:31:16  -1.71  -3.41  -620.455475    4      1      
iter:  14  19:34:35  -2.61  -3.67  -620.454669    3      1      
iter:  15  19:37:54  -2.87  -3.73  -620.461595    3      1      
iter:  16  19:40:48  -3.27  -3.66  -620.456913    4      1      
iter:  17  19:43:44  -4.23  -3.86  -620.455847    3      1      
iter:  18  19:46:38  -2.85  -3.99  -620.458903    4      1      
iter:  19  19:49:33  -3.65  -3.94  -620.458031    3      1      
iter:  20  19:52:49  -2.90  -3.98  -620.462716    3      1      
iter:  21  19:56:23  -3.85  -3.75  -620.458622    3      1      
iter:  22  19:59:45  -4.05  -3.84  -620.460441    3      1      
iter:  23  20:03:02  -4.05  -3.81  -620.460648    2      1      
iter:  24  20:06:19  -4.41  -3.79  -620.457411    3      1      
iter:  25  20:09:31  -3.65  -3.87  -620.457321    3      1      
iter:  26  20:12:39  -4.09  -3.88  -620.458363    3      1      
iter:  27  20:15:46  -5.28  -3.89  -620.458836    3      1      
iter:  28  20:18:57  -4.40  -3.86  -620.456472    2      1      
iter:  29  20:22:04  -3.31  -3.93  -620.455068    3      1      
iter:  30  20:25:12  -3.67  -3.94  -620.457079    3      1      
iter:  31  20:28:20  -4.57  -4.02  -620.456298    3      1      
iter:  32  20:31:29  -5.04  -4.02  -620.456189    3      1      
iter:  33  20:34:36  -4.35  -4.04  -620.455737    3      1      
iter:  34  20:37:43  -5.23  -4.10  -620.456238    3      1      
iter:  35  20:40:50  -4.24  -4.22  -620.456020    3      1      
iter:  36  20:43:57  -4.90  -4.35  -620.455931    2      1      
iter:  37  20:47:05  -5.38  -4.41  -620.456095    2      1      
iter:  38  20:50:12  -5.70  -4.47  -620.455773    3      1      
iter:  39  20:53:20  -5.73  -4.48  -620.456395    2      1      
iter:  40  20:56:07  -6.38  -4.59  -620.456172    2      1      
iter:  41  20:58:51  -6.52  -4.74  -620.456142    2      1      
iter:  42  21:02:05  -6.01  -4.77  -620.455960    2      1      
iter:  43  21:05:19  -6.38  -4.83  -620.456108    2      1      
iter:  44  21:08:33  -6.93  -5.14  -620.456184    2      1      
iter:  45  21:11:47  -6.50  -5.12  -620.456140    2      1      
iter:  46  21:15:02  -6.49  -5.26  -620.456126    2      1      
iter:  47  21:18:09  -7.15  -5.41  -620.456090    2      1      
iter:  48  21:21:15  -7.66  -5.46  -620.456091    2      1      

Converged after 48 iterations.

Dipole moment: (-36.900637, -37.054881, -0.024509) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +673.172410
Potential:     -830.235981
External:        +0.000000
XC:            -495.355102
Entropy (-ST):   -0.464134
Local:          +32.194649
--------------------------
Free energy:   -620.688158
Extrapolated:  -620.456091

Fermi level: -6.77092

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.94726    0.18970
  0   298     -6.83693    0.14651
  0   299     -6.69941    0.07300
  0   300     -5.62922    0.00000

  1   297     -6.98565    0.39796
  1   298     -6.84062    0.29667
  1   299     -6.75655    0.20629
  1   300     -5.40135    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00049    1.96610
  1 Ti   -0.00002   -0.00021   -3.01125
  2 Ti    0.00011   -0.00091    3.26578
  3 O    -2.34933   -0.00049   -1.02428
  4 O     2.34899   -0.00051   -1.02423
  5 O    -0.00096   -0.00929    0.67419
  6 O    -0.00036   -0.00075   -1.94485
  7 Ti    0.00224    0.01505    2.33611
  8 Ti    0.00059    0.09907   -0.27100
  9 O    -0.64797    0.00240   -0.08528
 10 O     0.63949    0.00607   -0.09559
 11 O    -0.01525    0.00873   -1.24108
 12 O    -0.00666   -0.02985    0.05936
 13 Ti    0.00359    0.04279   -0.11615
 14 Ti   -0.01147   -0.01538   -0.07737
 15 O     0.00310   -0.01493    0.01754
 16 O    -0.00835   -0.03071    0.02978
 17 O     0.00086    0.01796    0.35573
 18 O     0.01120    0.05131    0.17370
 19 Ti   -0.01512   -0.01586   -0.06794
 20 Ti   -0.00563   -0.33318   -1.16967
 21 O    -0.21473    0.14454    0.22547
 22 O     0.21455    0.12968    0.23019
 23 O     0.00016    0.11031    0.02678
 24 O     0.00002    0.00063    1.96375
 25 Ti    0.00003    0.00176   -2.99601
 26 Ti    0.00014   -0.00006    3.26365
 27 O    -2.34884    0.00045   -1.02382
 28 O     2.34847    0.00049   -1.02379
 29 O    -0.00146    0.00113    0.65292
 30 O    -0.00017    0.00552   -1.94230
 31 Ti    0.00268    0.01412    2.36942
 32 Ti   -0.00048   -0.04850   -0.28752
 33 O    -0.68510   -0.00590   -0.06601
 34 O     0.67841   -0.00765   -0.07414
 35 O    -0.01758    0.01471   -1.23587
 36 O    -0.00265    0.03008    0.09712
 37 Ti    0.00441   -0.05480   -0.14311
 38 Ti    0.00136   -0.03416   -0.14930
 39 O    -0.03626    0.03539    0.02503
 40 O     0.04119    0.01875    0.02842
 41 O     0.01033    0.05645    0.22394
 42 O    -0.04108    0.02280    0.20275
 43 Ti    0.00458   -0.28785   -0.29826
 44 Ti    0.11200    1.05032   -0.08263
 45 O    -0.36260    0.35728    0.44633
 46 O     0.28540    0.27567    0.38571
 47 O     0.06631   -0.04045    0.23211
 48 O     0.00001    0.00030    1.96660
 49 Ti   -0.00009   -0.00201   -2.99896
 50 Ti    0.00011    0.00164    3.26399
 51 O    -2.34907   -0.00006   -1.02384
 52 O     2.34877   -0.00004   -1.02376
 53 O    -0.00160    0.01253    0.67131
 54 O    -0.00029   -0.00060   -1.94049
 55 Ti    0.00368   -0.02321    2.35638
 56 Ti   -0.00049   -0.04794   -0.36892
 57 O    -0.69064    0.01642   -0.04635
 58 O     0.68196    0.01463   -0.05854
 59 O    -0.01283    0.03942   -1.24980
 60 O     0.00697   -0.00391    0.06667
 61 Ti   -0.02285   -0.01543   -0.12552
 62 Ti    0.00105    0.03842   -0.16986
 63 O     0.01173   -0.00438    0.01629
 64 O    -0.01977    0.00619    0.02347
 65 O     0.03777   -0.02210    0.30766
 66 O    -0.04233   -0.04523    0.25131
 67 Ti    0.30813    0.24918   -0.17864
 68 Ti   -0.28617    0.33190   -0.27680
 69 O    -0.07017   -0.42917   -0.31136
 70 O     0.16720   -0.35296   -0.26638
 71 O    -0.01387   -0.06987   -0.06690
 72 O     0.07619   -0.22599    1.66397
 73 N    -0.13721    0.53693   -2.85049
 74 O     0.17929   -0.00026   -0.38782
 75 N    -0.24318   -1.44226    1.72378

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.859600    2.347317   26.414651    ( 0.0000,  0.0000,  0.0000)
  73 N      2.905906    2.865100   25.349845    ( 0.0000,  0.0000,  0.0000)
  74 O      3.457765    5.172003   23.562237    ( 0.0000,  0.0000,  0.0000)
  75 N      2.913478    3.247796   24.276635    ( 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  21:30:08  -2.34   +inf  -620.558415    3      1      
iter:   2  21:33:28  -2.83  -2.93  -620.523654    3      1      
iter:   3  21:36:49  -3.16  -2.70  -620.501028    3      1      
iter:   4  21:41:02  -3.45  -3.31  -620.491157    3      1      
iter:   5  21:44:22  -3.21  -3.39  -620.472649    4      1      
iter:   6  21:48:21  -3.42  -3.38  -620.479110    3      1      
iter:   7  21:51:30  -2.95  -3.51  -620.477446    3      1      
iter:   8  21:54:22  -4.01  -3.64  -620.474431    3      1      
iter:   9  21:57:14  -3.26  -3.75  -620.476707    3      1      
iter:  10  22:00:06  -3.90  -3.92  -620.471842    3      1      
iter:  11  22:02:59  -3.92  -3.86  -620.473053    3      1      
iter:  12  22:06:07  -3.86  -3.97  -620.475183    3      1      
iter:  13  22:09:37  -4.10  -4.20  -620.475384    2      1      
iter:  14  22:13:06  -4.39  -4.19  -620.476048    2      1      
iter:  15  22:16:36  -4.58  -4.16  -620.476086    2      1      
iter:  16  22:20:05  -4.69  -4.20  -620.475672    2      1      
iter:  17  22:23:34  -4.38  -4.26  -620.475906    3      1      
iter:  18  22:26:51  -5.18  -4.20  -620.475389    3      1      
iter:  19  22:29:59  -4.74  -4.31  -620.475455    3      1      
iter:  20  22:33:05  -4.68  -4.27  -620.475158    3      1      
iter:  21  22:36:13  -5.33  -4.50  -620.474975    3      1      
iter:  22  22:39:20  -4.47  -4.59  -620.475045    3      1      
iter:  23  22:42:27  -5.42  -4.78  -620.475109    3      1      
iter:  24  22:45:34  -5.89  -4.75  -620.474917    2      1      
iter:  25  22:48:24  -5.08  -4.84  -620.475168    3      1      
iter:  26  22:51:06  -5.76  -4.83  -620.474882    2      1      
iter:  27  22:54:18  -6.25  -5.14  -620.474811    2      1      
iter:  28  22:57:32  -6.90  -5.26  -620.474869    2      1      
iter:  29  23:00:45  -6.40  -5.39  -620.474866    2      1      
iter:  30  23:03:58  -7.31  -5.49  -620.474947    2      1      
iter:  31  23:07:12  -7.05  -5.50  -620.474907    2      1      
iter:  32  23:10:22  -7.93  -5.61  -620.474900    2      1      

Converged after 32 iterations.

Dipole moment: (-36.899022, -37.037520, -0.075128) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +673.605243
Potential:     -830.613671
External:        +0.000000
XC:            -495.433487
Entropy (-ST):   -0.464550
Local:          +32.199290
--------------------------
Free energy:   -620.707175
Extrapolated:  -620.474900

Fermi level: -6.81784

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.99385    0.18961
  0   298     -6.88408    0.14662
  0   299     -6.74652    0.07309
  0   300     -5.67573    0.00000

  1   297     -7.03250    0.39793
  1   298     -6.88760    0.29673
  1   299     -6.80378    0.20662
  1   300     -5.44786    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00049    1.96683
  1 Ti   -0.00002   -0.00023   -3.01072
  2 Ti    0.00011   -0.00093    3.26396
  3 O    -2.34850   -0.00049   -1.02419
  4 O     2.34816   -0.00051   -1.02414
  5 O    -0.00095   -0.00929    0.67391
  6 O    -0.00036   -0.00074   -1.94476
  7 Ti    0.00224    0.01500    2.33596
  8 Ti    0.00058    0.09901   -0.27135
  9 O    -0.64810    0.00239   -0.08536
 10 O     0.63962    0.00606   -0.09567
 11 O    -0.01526    0.00872   -1.24093
 12 O    -0.00666   -0.02986    0.05984
 13 Ti    0.00351    0.04221   -0.11655
 14 Ti   -0.01144   -0.01550   -0.07737
 15 O     0.00328   -0.01476    0.01766
 16 O    -0.00852   -0.03058    0.02995
 17 O     0.00084    0.01831    0.35769
 18 O     0.01122    0.05181    0.17352
 19 Ti   -0.01520   -0.01824   -0.06456
 20 Ti   -0.00545   -0.34153   -1.17490
 21 O    -0.21604    0.14563    0.22384
 22 O     0.21582    0.13085    0.22872
 23 O     0.00073    0.11391    0.02309
 24 O     0.00002    0.00062    1.96445
 25 Ti    0.00003    0.00175   -2.99550
 26 Ti    0.00014   -0.00005    3.26182
 27 O    -2.34801    0.00045   -1.02374
 28 O     2.34764    0.00049   -1.02371
 29 O    -0.00146    0.00113    0.65264
 30 O    -0.00017    0.00551   -1.94221
 31 Ti    0.00269    0.01408    2.36919
 32 Ti   -0.00049   -0.04848   -0.28791
 33 O    -0.68522   -0.00589   -0.06612
 34 O     0.67852   -0.00765   -0.07424
 35 O    -0.01757    0.01472   -1.23572
 36 O    -0.00266    0.03001    0.09764
 37 Ti    0.00438   -0.05447   -0.14400
 38 Ti    0.00136   -0.03404   -0.14909
 39 O    -0.03600    0.03532    0.02531
 40 O     0.04096    0.01869    0.02870
 41 O     0.01025    0.05610    0.22525
 42 O    -0.04085    0.02220    0.20256
 43 Ti    0.00425   -0.28896   -0.29748
 44 Ti    0.11917    1.07821   -0.01856
 45 O    -0.36786    0.36167    0.45062
 46 O     0.29084    0.28082    0.39083
 47 O     0.06740   -0.04259    0.23095
 48 O     0.00001    0.00030    1.96733
 49 Ti   -0.00009   -0.00199   -2.99842
 50 Ti    0.00011    0.00164    3.26219
 51 O    -2.34823   -0.00006   -1.02375
 52 O     2.34793   -0.00004   -1.02367
 53 O    -0.00160    0.01252    0.67101
 54 O    -0.00029   -0.00060   -1.94040
 55 Ti    0.00368   -0.02311    2.35620
 56 Ti   -0.00049   -0.04791   -0.36928
 57 O    -0.69077    0.01642   -0.04645
 58 O     0.68209    0.01463   -0.05864
 59 O    -0.01282    0.03942   -1.24964
 60 O     0.00697   -0.00384    0.06707
 61 Ti   -0.02274   -0.01501   -0.12573
 62 Ti    0.00109    0.03843   -0.16926
 63 O     0.01185   -0.00446    0.01644
 64 O    -0.01987    0.00612    0.02363
 65 O     0.03761   -0.02227    0.30806
 66 O    -0.04192   -0.04520    0.25039
 67 Ti    0.30577    0.25249   -0.17591
 68 Ti   -0.28407    0.33366   -0.27496
 69 O    -0.07607   -0.43548   -0.30678
 70 O     0.17228   -0.35912   -0.26321
 71 O    -0.01368   -0.07112   -0.07277
 72 O     0.10469    0.26044    0.64590
 73 N    -0.14908   -0.55306   -0.30875
 74 O     0.16842   -0.02052   -0.44135
 75 N    -0.25352   -0.89673    0.25530

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.860773    2.347798   26.414371    ( 0.0000,  0.0000,  0.0000)
  73 N      2.903681    2.864266   25.353839    ( 0.0000,  0.0000,  0.0000)
  74 O      3.458493    5.170968   23.563076    ( 0.0000,  0.0000,  0.0000)
  75 N      2.913543    3.245985   24.274945    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:19:10  -3.35   +inf  -620.466310    3      1      
iter:   2  23:22:30  -3.74  -3.27  -620.528198    3      1      
iter:   3  23:25:49  -4.12  -3.05  -620.477969    3      1      
iter:   4  23:29:11  -3.48  -3.79  -620.488718    2      1      
iter:   5  23:32:30  -4.41  -3.43  -620.484361    3      1      
iter:   6  23:35:50  -3.43  -3.52  -620.474967    3      1      
iter:   7  23:39:11  -4.04  -4.03  -620.472852    3      1      
iter:   8  23:42:31  -4.38  -4.15  -620.472830    3      1      
iter:   9  23:45:51  -3.98  -4.12  -620.474524    3      1      
iter:  10  23:48:58  -4.46  -4.26  -620.474400    2      1      
iter:  11  23:51:50  -4.50  -4.30  -620.473902    3      1      
iter:  12  23:54:41  -4.37  -4.30  -620.474654    3      1      
iter:  13  23:57:33  -5.17  -4.21  -620.473576    3      1      
iter:  14  00:00:46  -5.50  -4.36  -620.474281    2      1      
iter:  15  00:04:11  -4.36  -4.31  -620.473880    3      1      
iter:  16  00:07:36  -5.05  -4.73  -620.473407    2      1      
iter:  17  00:11:01  -5.38  -4.92  -620.473496    2      1      
iter:  18  00:14:26  -5.56  -5.01  -620.473527    2      1      
iter:  19  00:17:51  -5.95  -5.04  -620.473562    2      1      
iter:  20  00:21:08  -6.33  -5.10  -620.473484    2      1      
iter:  21  00:24:24  -6.06  -5.08  -620.473604    3      1      
iter:  22  00:27:39  -6.93  -5.11  -620.473590    2      1      
iter:  23  00:30:54  -5.67  -5.15  -620.473682    3      1      
iter:  24  00:34:10  -6.43  -5.08  -620.473634    2      1      
iter:  25  00:37:25  -6.00  -5.20  -620.473611    2      1      
iter:  26  00:40:40  -6.80  -5.30  -620.473600    2      1      
iter:  27  00:43:57  -6.43  -5.29  -620.473589    2      1      
iter:  28  00:47:13  -6.03  -5.25  -620.473581    2      1      
iter:  29  00:50:29  -6.73  -5.14  -620.473558    2      1      
iter:  30  00:53:42  -6.48  -5.31  -620.473566    2      1      
iter:  31  00:56:49  -5.90  -5.39  -620.473521    2      1      
iter:  32  00:59:48  -6.85  -5.36  -620.473552    2      1      
iter:  33  01:02:30  -6.22  -5.54  -620.473554    2      1      
iter:  34  01:05:27  -6.80  -5.52  -620.473586    2      1      
iter:  35  01:08:40  -6.83  -5.77  -620.473577    2      1      
iter:  36  01:11:52  -7.39  -5.80  -620.473570    2      1      
iter:  37  01:15:04  -7.95  -6.01  -620.473559    2      1      

Converged after 37 iterations.

Dipole moment: (-36.900527, -37.042892, -0.058539) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +673.340316
Potential:     -830.394683
External:        +0.000000
XC:            -495.386336
Entropy (-ST):   -0.464320
Local:          +32.199304
--------------------------
Free energy:   -620.705719
Extrapolated:  -620.473559

Fermi level: -6.80242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.97855    0.18964
  0   298     -6.86820    0.14639
  0   299     -6.73119    0.07313
  0   300     -5.66045    0.00000

  1   297     -7.01721    0.39799
  1   298     -6.87185    0.29641
  1   299     -6.78838    0.20664
  1   300     -5.43257    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00050    1.96658
  1 Ti   -0.00002   -0.00022   -3.01069
  2 Ti    0.00011   -0.00092    3.26438
  3 O    -2.34860   -0.00049   -1.02437
  4 O     2.34825   -0.00051   -1.02432
  5 O    -0.00095   -0.00929    0.67385
  6 O    -0.00036   -0.00075   -1.94490
  7 Ti    0.00224    0.01504    2.33611
  8 Ti    0.00058    0.09905   -0.27128
  9 O    -0.64811    0.00240   -0.08540
 10 O     0.63963    0.00607   -0.09572
 11 O    -0.01526    0.00873   -1.24094
 12 O    -0.00665   -0.02983    0.05998
 13 Ti    0.00352    0.04230   -0.11659
 14 Ti   -0.01145   -0.01539   -0.07757
 15 O     0.00332   -0.01465    0.01778
 16 O    -0.00855   -0.03046    0.03007
 17 O     0.00083    0.01837    0.35831
 18 O     0.01121    0.05188    0.17442
 19 Ti   -0.01520   -0.01829   -0.06653
 20 Ti   -0.00543   -0.34143   -1.17461
 21 O    -0.21621    0.14552    0.22412
 22 O     0.21595    0.13078    0.22898
 23 O     0.00065    0.11352    0.02374
 24 O     0.00002    0.00063    1.96420
 25 Ti    0.00003    0.00176   -2.99545
 26 Ti    0.00014   -0.00005    3.26225
 27 O    -2.34811    0.00045   -1.02391
 28 O     2.34774    0.00049   -1.02388
 29 O    -0.00146    0.00113    0.65258
 30 O    -0.00017    0.00552   -1.94234
 31 Ti    0.00268    0.01412    2.36942
 32 Ti   -0.00048   -0.04850   -0.28783
 33 O    -0.68523   -0.00589   -0.06613
 34 O     0.67853   -0.00765   -0.07426
 35 O    -0.01757    0.01471   -1.23575
 36 O    -0.00266    0.02997    0.09778
 37 Ti    0.00440   -0.05447   -0.14407
 38 Ti    0.00134   -0.03406   -0.14888
 39 O    -0.03596    0.03522    0.02536
 40 O     0.04092    0.01859    0.02874
 41 O     0.01024    0.05599    0.22556
 42 O    -0.04085    0.02210    0.20310
 43 Ti    0.00421   -0.28834   -0.29847
 44 Ti    0.12072    1.07873   -0.01558
 45 O    -0.36864    0.36312    0.44983
 46 O     0.29179    0.28258    0.38998
 47 O     0.06752   -0.04238    0.23065
 48 O     0.00001    0.00031    1.96708
 49 Ti   -0.00009   -0.00199   -2.99839
 50 Ti    0.00011    0.00164    3.26260
 51 O    -2.34833   -0.00006   -1.02392
 52 O     2.34803   -0.00004   -1.02384
 53 O    -0.00160    0.01252    0.67095
 54 O    -0.00029   -0.00060   -1.94054
 55 Ti    0.00368   -0.02320    2.35638
 56 Ti   -0.00049   -0.04792   -0.36922
 57 O    -0.69077    0.01642   -0.04648
 58 O     0.68210    0.01463   -0.05867
 59 O    -0.01282    0.03942   -1.24973
 60 O     0.00697   -0.00384    0.06717
 61 Ti   -0.02274   -0.01508   -0.12583
 62 Ti    0.00108    0.03835   -0.16896
 63 O     0.01193   -0.00450    0.01649
 64 O    -0.01995    0.00609    0.02366
 65 O     0.03759   -0.02224    0.30882
 66 O    -0.04191   -0.04505    0.25105
 67 Ti    0.30564    0.25182   -0.17754
 68 Ti   -0.28399    0.33404   -0.27686
 69 O    -0.07852   -0.43721   -0.30449
 70 O     0.17469   -0.36094   -0.26051
 71 O    -0.01366   -0.07088   -0.07146
 72 O     0.08247    0.12708    0.95433
 73 N    -0.11223   -0.26831   -1.08345
 74 O     0.16459   -0.04039   -0.43751
 75 N    -0.26974   -1.05922    0.72974

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.861230    2.346843   26.414728    ( 0.0000,  0.0000,  0.0000)
  73 N      2.902707    2.866254   25.352979    ( 0.0000,  0.0000,  0.0000)
  74 O      3.458626    5.170026   23.564583    ( 0.0000,  0.0000,  0.0000)
  75 N      2.913957    3.245635   24.275857    ( 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  01:24:06  -3.87   +inf  -620.477843    3      1      
iter:   2  01:27:25  -4.39  -3.90  -620.469122    3      1      
iter:   3  01:30:45  -4.68  -3.67  -620.474281    2      1      
iter:   4  01:34:05  -4.48  -4.21  -620.474791    3      1      
iter:   5  01:37:24  -4.32  -4.18  -620.474531    3      1      
iter:   6  01:40:41  -4.67  -4.42  -620.474604    2      1      
iter:   7  01:43:57  -5.10  -4.42  -620.474584    2      1      
iter:   8  01:47:15  -5.07  -4.44  -620.474632    2      1      
iter:   9  01:50:33  -5.26  -4.44  -620.473523    3      1      
iter:  10  01:53:50  -5.08  -4.44  -620.474860    3      1      
iter:  11  01:57:07  -5.66  -4.57  -620.474207    3      1      
iter:  12  02:00:24  -6.14  -4.86  -620.474166    2      1      
iter:  13  02:03:42  -5.16  -4.97  -620.473980    3      1      
iter:  14  02:06:56  -5.96  -4.95  -620.474122    3      1      
iter:  15  02:10:09  -6.24  -5.13  -620.474071    2      1      
iter:  16  02:13:17  -5.88  -5.16  -620.474114    2      1      
iter:  17  02:16:08  -6.26  -5.18  -620.474164    3      1      
iter:  18  02:18:59  -7.16  -5.37  -620.474146    2      1      
iter:  19  02:22:01  -6.90  -5.45  -620.474155    2      1      
iter:  20  02:25:14  -7.78  -5.62  -620.474104    2      1      

Converged after 20 iterations.

Dipole moment: (-36.900641, -37.040304, -0.065386) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +673.356648
Potential:     -830.410283
External:        +0.000000
XC:            -495.387837
Entropy (-ST):   -0.464362
Local:          +32.199548
--------------------------
Free energy:   -620.706285
Extrapolated:  -620.474104

Fermi level: -6.80882

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.98487    0.18961
  0   298     -6.87444    0.14631
  0   299     -6.73770    0.07318
  0   300     -5.66678    0.00000

  1   297     -7.02364    0.39800
  1   298     -6.87809    0.29625
  1   299     -6.79491    0.20679
  1   300     -5.43890    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00050    1.96654
  1 Ti   -0.00002   -0.00022   -3.01079
  2 Ti    0.00011   -0.00092    3.26415
  3 O    -2.34854   -0.00049   -1.02436
  4 O     2.34819   -0.00051   -1.02431
  5 O    -0.00095   -0.00929    0.67390
  6 O    -0.00036   -0.00075   -1.94487
  7 Ti    0.00224    0.01500    2.33599
  8 Ti    0.00058    0.09904   -0.27140
  9 O    -0.64811    0.00239   -0.08539
 10 O     0.63963    0.00606   -0.09570
 11 O    -0.01526    0.00872   -1.24100
 12 O    -0.00666   -0.02986    0.06003
 13 Ti    0.00348    0.04204   -0.11702
 14 Ti   -0.01143   -0.01539   -0.07794
 15 O     0.00339   -0.01459    0.01766
 16 O    -0.00861   -0.03042    0.02997
 17 O     0.00081    0.01858    0.35913
 18 O     0.01125    0.05213    0.17472
 19 Ti   -0.01515   -0.01883   -0.06623
 20 Ti   -0.00530   -0.34360   -1.17587
 21 O    -0.21683    0.14601    0.22404
 22 O     0.21652    0.13133    0.22895
 23 O     0.00083    0.11464    0.02346
 24 O     0.00002    0.00063    1.96416
 25 Ti    0.00003    0.00176   -2.99556
 26 Ti    0.00014   -0.00005    3.26202
 27 O    -2.34805    0.00045   -1.02391
 28 O     2.34768    0.00049   -1.02388
 29 O    -0.00146    0.00113    0.65263
 30 O    -0.00017    0.00551   -1.94232
 31 Ti    0.00269    0.01413    2.36927
 32 Ti   -0.00049   -0.04849   -0.28793
 33 O    -0.68524   -0.00588   -0.06613
 34 O     0.67854   -0.00764   -0.07426
 35 O    -0.01757    0.01472   -1.23580
 36 O    -0.00267    0.02997    0.09786
 37 Ti    0.00439   -0.05422   -0.14448
 38 Ti    0.00134   -0.03395   -0.14888
 39 O    -0.03586    0.03517    0.02536
 40 O     0.04084    0.01854    0.02874
 41 O     0.01018    0.05579    0.22616
 42 O    -0.04067    0.02186    0.20326
 43 Ti    0.00409   -0.28811   -0.29820
 44 Ti    0.12335    1.08621    0.00196
 45 O    -0.37094    0.36518    0.45119
 46 O     0.29422    0.28522    0.39176
 47 O     0.06800   -0.04325    0.23091
 48 O     0.00001    0.00031    1.96704
 49 Ti   -0.00009   -0.00199   -2.99849
 50 Ti    0.00011    0.00164    3.26237
 51 O    -2.34828   -0.00006   -1.02392
 52 O     2.34797   -0.00004   -1.02383
 53 O    -0.00160    0.01252    0.67101
 54 O    -0.00029   -0.00060   -1.94050
 55 Ti    0.00368   -0.02317    2.35628
 56 Ti   -0.00050   -0.04793   -0.36930
 57 O    -0.69078    0.01642   -0.04646
 58 O     0.68210    0.01463   -0.05866
 59 O    -0.01281    0.03942   -1.24973
 60 O     0.00697   -0.00383    0.06719
 61 Ti   -0.02271   -0.01501   -0.12607
 62 Ti    0.00109    0.03824   -0.16896
 63 O     0.01203   -0.00451    0.01638
 64 O    -0.02003    0.00606    0.02353
 65 O     0.03750   -0.02228    0.30918
 66 O    -0.04170   -0.04498    0.25083
 67 Ti    0.30468    0.25204   -0.17742
 68 Ti   -0.28308    0.33433   -0.27721
 69 O    -0.08160   -0.44010   -0.30208
 70 O     0.17743   -0.36393   -0.25794
 71 O    -0.01352   -0.07107   -0.07229
 72 O     0.08317    0.20525    0.79599
 73 N    -0.09894   -0.44161   -0.69534
 74 O     0.16106   -0.05569   -0.45051
 75 N    -0.27557   -0.96905    0.49853

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.861975    2.345067   26.415387    ( 0.0000,  0.0000,  0.0000)
  73 N      2.901248    2.869885   25.351228    ( 0.0000,  0.0000,  0.0000)
  74 O      3.458793    5.167901   23.567421    ( 0.0000,  0.0000,  0.0000)
  75 N      2.914643    3.245190   24.277624    ( 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  02:47:30  -3.32   +inf  -620.483785    3      1      
iter:   2  02:50:47  -3.82  -3.53  -620.463434    3      1      
iter:   3  02:54:03  -4.13  -3.28  -620.474090    2      1      
iter:   4  02:57:19  -4.35  -3.95  -620.474091    2      1      
iter:   5  03:00:38  -3.93  -3.94  -620.474296    3      1      
iter:   6  03:03:42  -4.32  -3.88  -620.472324    3      1      
iter:   7  03:06:34  -3.81  -3.98  -620.471693    3      1      
iter:   8  03:09:47  -4.88  -4.03  -620.472544    3      1      
iter:   9  03:13:03  -3.74  -4.19  -620.472473    3      1      
iter:  10  03:16:20  -4.47  -4.27  -620.472617    3      1      
iter:  11  03:19:36  -4.92  -4.39  -620.471518    3      1      
iter:  12  03:22:52  -4.88  -4.38  -620.472615    3      1      
iter:  13  03:26:07  -4.90  -4.57  -620.472328    3      1      
iter:  14  03:29:19  -5.27  -4.81  -620.472380    2      1      
iter:  15  03:32:10  -5.35  -4.86  -620.472093    3      1      
iter:  16  03:35:11  -6.41  -4.79  -620.472268    2      1      
iter:  17  03:38:25  -5.37  -4.96  -620.472349    3      1      
iter:  18  03:41:37  -6.01  -5.03  -620.472362    2      1      
iter:  19  03:44:50  -5.87  -5.09  -620.472319    2      1      
iter:  20  03:48:03  -6.98  -5.37  -620.472310    2      1      
iter:  21  03:51:16  -6.79  -5.44  -620.472366    2      1      
iter:  22  03:54:29  -7.39  -5.39  -620.472248    2      1      
iter:  23  03:57:41  -6.81  -5.41  -620.472315    2      1      
iter:  24  04:00:43  -7.63  -5.69  -620.472316    2      1      

Converged after 24 iterations.

Dipole moment: (-36.900819, -37.035687, -0.078091) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +673.439703
Potential:     -830.483718
External:        +0.000000
XC:            -495.397378
Entropy (-ST):   -0.464273
Local:          +32.201214
--------------------------
Free energy:   -620.704452
Extrapolated:  -620.472316

Fermi level: -6.82052

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.99656    0.18961
  0   298     -6.88572    0.14610
  0   299     -6.74961    0.07328
  0   300     -5.67842    0.00000

  1   297     -7.03542    0.39803
  1   298     -6.88941    0.29587
  1   299     -6.80683    0.20703
  1   300     -5.45055    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00050    1.96696
  1 Ti   -0.00002   -0.00023   -3.01098
  2 Ti    0.00011   -0.00092    3.26384
  3 O    -2.34848   -0.00049   -1.02419
  4 O     2.34813   -0.00051   -1.02414
  5 O    -0.00095   -0.00929    0.67406
  6 O    -0.00036   -0.00076   -1.94481
  7 Ti    0.00224    0.01496    2.33580
  8 Ti    0.00058    0.09907   -0.27155
  9 O    -0.64814    0.00240   -0.08544
 10 O     0.63966    0.00607   -0.09575
 11 O    -0.01526    0.00873   -1.24099
 12 O    -0.00666   -0.02986    0.06023
 13 Ti    0.00343    0.04160   -0.11744
 14 Ti   -0.01142   -0.01552   -0.07838
 15 O     0.00357   -0.01434    0.01768
 16 O    -0.00879   -0.03020    0.03003
 17 O     0.00079    0.01869    0.36096
 18 O     0.01126    0.05251    0.17543
 19 Ti   -0.01520   -0.02063   -0.06598
 20 Ti   -0.00495   -0.34857   -1.17932
 21 O    -0.21759    0.14671    0.22348
 22 O     0.21717    0.13211    0.22852
 23 O     0.00097    0.11613    0.02292
 24 O     0.00002    0.00062    1.96460
 25 Ti    0.00003    0.00176   -2.99574
 26 Ti    0.00014   -0.00004    3.26174
 27 O    -2.34799    0.00045   -1.02373
 28 O     2.34762    0.00049   -1.02370
 29 O    -0.00146    0.00113    0.65277
 30 O    -0.00017    0.00550   -1.94224
 31 Ti    0.00268    0.01425    2.36913
 32 Ti   -0.00049   -0.04845   -0.28802
 33 O    -0.68526   -0.00588   -0.06616
 34 O     0.67857   -0.00764   -0.07429
 35 O    -0.01757    0.01470   -1.23582
 36 O    -0.00267    0.02985    0.09806
 37 Ti    0.00439   -0.05384   -0.14538
 38 Ti    0.00131   -0.03368   -0.14890
 39 O    -0.03567    0.03497    0.02533
 40 O     0.04067    0.01836    0.02871
 41 O     0.01010    0.05550    0.22650
 42 O    -0.04048    0.02136    0.20362
 43 Ti    0.00353   -0.28829   -0.29883
 44 Ti    0.12840    1.09977    0.02829
 45 O    -0.37382    0.36811    0.45198
 46 O     0.29759    0.28924    0.39309
 47 O     0.06843   -0.04433    0.23080
 48 O     0.00001    0.00031    1.96746
 49 Ti   -0.00009   -0.00199   -2.99865
 50 Ti    0.00011    0.00163    3.26208
 51 O    -2.34822   -0.00006   -1.02374
 52 O     2.34792   -0.00004   -1.02365
 53 O    -0.00160    0.01252    0.67114
 54 O    -0.00029   -0.00058   -1.94044
 55 Ti    0.00369   -0.02324    2.35619
 56 Ti   -0.00050   -0.04800   -0.36940
 57 O    -0.69081    0.01641   -0.04648
 58 O     0.68213    0.01462   -0.05867
 59 O    -0.01282    0.03943   -1.24979
 60 O     0.00697   -0.00372    0.06731
 61 Ti   -0.02262   -0.01478   -0.12645
 62 Ti    0.00110    0.03811   -0.16833
 63 O     0.01217   -0.00455    0.01629
 64 O    -0.02019    0.00600    0.02345
 65 O     0.03741   -0.02227    0.30989
 66 O    -0.04144   -0.04468    0.25101
 67 Ti    0.30268    0.25381   -0.17748
 68 Ti   -0.28138    0.33512   -0.27817
 69 O    -0.08749   -0.44486   -0.29645
 70 O     0.18263   -0.36854   -0.25324
 71 O    -0.01344   -0.07139   -0.07359
 72 O     0.08523    0.33571    0.52545
 73 N    -0.08353   -0.74007    0.01812
 74 O     0.15947   -0.07475   -0.47843
 75 N    -0.28280   -0.80533    0.06184

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.862830    2.344730   26.415564    ( 0.0000,  0.0000,  0.0000)
  73 N      2.899884    2.870305   25.353450    ( 0.0000,  0.0000,  0.0000)
  74 O      3.459238    5.165579   23.569017    ( 0.0000,  0.0000,  0.0000)
  75 N      2.914702    3.244167   24.277000    ( 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  04:37:31  -3.97   +inf  -620.465031    3      1      
iter:   2  04:40:47  -4.20  -3.47  -620.502874    3      1      
iter:   3  04:43:42  -4.68  -3.23  -620.473546    3      1      
iter:   4  04:46:35  -5.08  -4.15  -620.472989    2      1      
iter:   5  04:49:31  -5.06  -4.24  -620.474932    3      1      
iter:   6  04:52:49  -4.40  -4.03  -620.471103    3      1      
iter:   7  04:56:06  -5.25  -4.31  -620.472223    2      1      
iter:   8  04:59:23  -5.65  -4.60  -620.472125    2      1      
iter:   9  05:02:40  -5.40  -4.55  -620.472499    3      1      
iter:  10  05:05:56  -4.96  -4.67  -620.472175    2      1      
iter:  11  05:09:12  -5.64  -4.72  -620.472303    2      1      
iter:  12  05:12:27  -5.16  -5.01  -620.472353    2      1      
iter:  13  05:15:40  -6.12  -4.92  -620.472242    2      1      
iter:  14  05:18:39  -6.17  -5.25  -620.472133    2      1      
iter:  15  05:21:31  -6.71  -5.23  -620.472319    2      1      
iter:  16  05:24:33  -6.69  -5.30  -620.472258    2      1      
iter:  17  05:27:48  -6.98  -5.38  -620.472207    2      1      
iter:  18  05:31:02  -6.47  -5.58  -620.472191    2      1      
iter:  19  05:34:15  -7.27  -5.50  -620.472233    2      1      
iter:  20  05:37:27  -7.96  -5.70  -620.472224    2      1      

Converged after 20 iterations.

Dipole moment: (-36.901756, -37.037817, -0.070381) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +673.249217
Potential:     -830.330804
External:        +0.000000
XC:            -495.360443
Entropy (-ST):   -0.464033
Local:          +32.201822
--------------------------
Free energy:   -620.704240
Extrapolated:  -620.472224

Fermi level: -6.81340

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.98951    0.18963
  0   298     -6.87806    0.14583
  0   299     -6.74262    0.07335
  0   300     -5.67131    0.00000

  1   297     -7.02841    0.39808
  1   298     -6.88185    0.29544
  1   299     -6.79981    0.20715
  1   300     -5.44343    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00049    1.96706
  1 Ti   -0.00002   -0.00023   -3.01046
  2 Ti    0.00011   -0.00092    3.26408
  3 O    -2.34861   -0.00049   -1.02420
  4 O     2.34826   -0.00051   -1.02415
  5 O    -0.00095   -0.00929    0.67410
  6 O    -0.00036   -0.00075   -1.94479
  7 Ti    0.00224    0.01507    2.33595
  8 Ti    0.00058    0.09902   -0.27142
  9 O    -0.64814    0.00240   -0.08543
 10 O     0.63966    0.00607   -0.09575
 11 O    -0.01527    0.00874   -1.24093
 12 O    -0.00665   -0.02986    0.06034
 13 Ti    0.00343    0.04143   -0.11734
 14 Ti   -0.01142   -0.01562   -0.07877
 15 O     0.00359   -0.01417    0.01772
 16 O    -0.00881   -0.03006    0.03010
 17 O     0.00079    0.01871    0.36171
 18 O     0.01128    0.05256    0.17620
 19 Ti   -0.01527   -0.02155   -0.06715
 20 Ti   -0.00462   -0.35009   -1.17988
 21 O    -0.21797    0.14682    0.22381
 22 O     0.21747    0.13230    0.22887
 23 O     0.00090    0.11621    0.02304
 24 O     0.00002    0.00063    1.96468
 25 Ti    0.00003    0.00176   -2.99523
 26 Ti    0.00014   -0.00006    3.26194
 27 O    -2.34812    0.00045   -1.02375
 28 O     2.34775    0.00049   -1.02372
 29 O    -0.00146    0.00113    0.65283
 30 O    -0.00017    0.00552   -1.94225
 31 Ti    0.00268    0.01410    2.36925
 32 Ti   -0.00049   -0.04851   -0.28793
 33 O    -0.68526   -0.00589   -0.06617
 34 O     0.67857   -0.00765   -0.07430
 35 O    -0.01758    0.01470   -1.23585
 36 O    -0.00266    0.02979    0.09814
 37 Ti    0.00443   -0.05371   -0.14547
 38 Ti    0.00124   -0.03347   -0.14825
 39 O    -0.03566    0.03483    0.02539
 40 O     0.04066    0.01823    0.02877
 41 O     0.01010    0.05532    0.22641
 42 O    -0.04040    0.02119    0.20401
 43 Ti    0.00313   -0.28736   -0.29935
 44 Ti    0.13093    1.10186    0.03225
 45 O    -0.37542    0.36986    0.45205
 46 O     0.29953    0.29185    0.39362
 47 O     0.06870   -0.04445    0.23040
 48 O     0.00001    0.00030    1.96755
 49 Ti   -0.00009   -0.00200   -2.99816
 50 Ti    0.00011    0.00164    3.26229
 51 O    -2.34835   -0.00006   -1.02376
 52 O     2.34804   -0.00004   -1.02368
 53 O    -0.00160    0.01252    0.67118
 54 O    -0.00029   -0.00060   -1.94044
 55 Ti    0.00368   -0.02321    2.35624
 56 Ti   -0.00050   -0.04790   -0.36930
 57 O    -0.69080    0.01641   -0.04651
 58 O     0.68213    0.01463   -0.05871
 59 O    -0.01282    0.03943   -1.24981
 60 O     0.00698   -0.00367    0.06742
 61 Ti   -0.02252   -0.01465   -0.12611
 62 Ti    0.00105    0.03802   -0.16751
 63 O     0.01223   -0.00457    0.01636
 64 O    -0.02027    0.00597    0.02351
 65 O     0.03737   -0.02222    0.31033
 66 O    -0.04134   -0.04445    0.25134
 67 Ti    0.30119    0.25372   -0.17866
 68 Ti   -0.28011    0.33507   -0.27968
 69 O    -0.09152   -0.44769   -0.29162
 70 O     0.18621   -0.37111   -0.24865
 71 O    -0.01347   -0.07132   -0.07325
 72 O     0.07520    0.29028    0.63406
 73 N    -0.05959   -0.63785   -0.29654
 74 O     0.15869   -0.08494   -0.48804
 75 N    -0.29593   -0.87366    0.28407

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.864316    2.344224   26.415609    ( 0.0000,  0.0000,  0.0000)
  73 N      2.897869    2.870659   25.358112    ( 0.0000,  0.0000,  0.0000)
  74 O      3.460036    5.160507   23.571903    ( 0.0000,  0.0000,  0.0000)
  75 N      2.914574    3.242480   24.276036    ( 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  06:47:59  -3.37   +inf  -620.461399    3      1      
iter:   2  06:51:14  -3.71  -3.26  -620.525512    3      1      
iter:   3  06:54:31  -4.16  -3.04  -620.474131    3      1      
iter:   4  06:57:48  -4.14  -3.79  -620.477596    3      1      
iter:   5  07:00:58  -4.56  -3.63  -620.472017    2      1      
iter:   6  07:03:49  -3.72  -3.93  -620.470953    3      1      
iter:   7  07:06:42  -4.58  -4.09  -620.469294    3      1      
iter:   8  07:09:53  -4.41  -4.28  -620.468763    3      1      
iter:   9  07:13:16  -5.10  -4.16  -620.470431    3      1      
iter:  10  07:16:32  -5.18  -4.37  -620.470241    2      1      
iter:  11  07:19:49  -5.48  -4.46  -620.469791    2      1      
iter:  12  07:23:05  -5.57  -4.70  -620.469612    2      1      
iter:  13  07:26:22  -6.16  -4.89  -620.469341    2      1      
iter:  14  07:29:39  -6.61  -4.91  -620.469762    2      1      
iter:  15  07:32:54  -6.61  -4.95  -620.469512    2      1      
iter:  16  07:36:10  -6.80  -5.10  -620.469486    2      1      
iter:  17  07:39:22  -7.35  -5.09  -620.469576    2      1      
iter:  18  07:42:28  -7.24  -5.21  -620.469697    2      1      
iter:  19  07:45:32  -7.18  -5.20  -620.469658    2      1      
iter:  20  07:48:28  -7.54  -5.39  -620.469570    2      1      

Converged after 20 iterations.

Dipole moment: (-36.903398, -37.042582, -0.052883) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +672.957610
Potential:     -830.090871
External:        +0.000000
XC:            -495.306247
Entropy (-ST):   -0.463637
Local:          +32.201757
--------------------------
Free energy:   -620.701388
Extrapolated:  -620.469570

Fermi level: -6.79717

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.97339    0.18966
  0   298     -6.86083    0.14533
  0   299     -6.72664    0.07347
  0   300     -5.65527    0.00000

  1   297     -7.01236    0.39815
  1   298     -6.86479    0.29462
  1   299     -6.78381    0.20740
  1   300     -5.42739    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00050    1.96646
  1 Ti   -0.00002   -0.00023   -3.01060
  2 Ti    0.00011   -0.00092    3.26449
  3 O    -2.34864   -0.00049   -1.02442
  4 O     2.34830   -0.00051   -1.02437
  5 O    -0.00095   -0.00929    0.67399
  6 O    -0.00036   -0.00076   -1.94491
  7 Ti    0.00224    0.01508    2.33625
  8 Ti    0.00058    0.09904   -0.27124
  9 O    -0.64810    0.00240   -0.08543
 10 O     0.63961    0.00607   -0.09575
 11 O    -0.01526    0.00876   -1.24091
 12 O    -0.00665   -0.02986    0.06037
 13 Ti    0.00337    0.04117   -0.11751
 14 Ti   -0.01140   -0.01550   -0.07956
 15 O     0.00367   -0.01381    0.01770
 16 O    -0.00888   -0.02974    0.03012
 17 O     0.00077    0.01882    0.36324
 18 O     0.01134    0.05274    0.17783
 19 Ti   -0.01519   -0.02244   -0.06962
 20 Ti   -0.00402   -0.35194   -1.18070
 21 O    -0.21858    0.14726    0.22455
 22 O     0.21787    0.13278    0.22972
 23 O     0.00088    0.11643    0.02442
 24 O     0.00002    0.00063    1.96408
 25 Ti    0.00003    0.00177   -2.99535
 26 Ti    0.00014   -0.00005    3.26236
 27 O    -2.34815    0.00045   -1.02396
 28 O     2.34778    0.00049   -1.02393
 29 O    -0.00145    0.00113    0.65270
 30 O    -0.00017    0.00552   -1.94236
 31 Ti    0.00268    0.01414    2.36961
 32 Ti   -0.00050   -0.04852   -0.28768
 33 O    -0.68522   -0.00588   -0.06615
 34 O     0.67853   -0.00765   -0.07428
 35 O    -0.01757    0.01467   -1.23589
 36 O    -0.00267    0.02967    0.09806
 37 Ti    0.00444   -0.05305   -0.14563
 38 Ti    0.00122   -0.03327   -0.14761
 39 O    -0.03560    0.03454    0.02540
 40 O     0.04063    0.01795    0.02878
 41 O     0.00996    0.05484    0.22621
 42 O    -0.04001    0.02067    0.20475
 43 Ti    0.00251   -0.28587   -0.30037
 44 Ti    0.13432    1.10123    0.02902
 45 O    -0.37808    0.37223    0.45202
 46 O     0.30284    0.29610    0.39460
 47 O     0.06933   -0.04491    0.23082
 48 O     0.00001    0.00031    1.96695
 49 Ti   -0.00009   -0.00200   -2.99828
 50 Ti    0.00011    0.00164    3.26270
 51 O    -2.34838   -0.00006   -1.02398
 52 O     2.34808   -0.00004   -1.02389
 53 O    -0.00160    0.01252    0.67106
 54 O    -0.00029   -0.00060   -1.94055
 55 Ti    0.00369   -0.02325    2.35658
 56 Ti   -0.00050   -0.04791   -0.36910
 57 O    -0.69075    0.01641   -0.04651
 58 O     0.68208    0.01463   -0.05871
 59 O    -0.01282    0.03944   -1.24985
 60 O     0.00697   -0.00357    0.06735
 61 Ti   -0.02248   -0.01486   -0.12588
 62 Ti    0.00108    0.03769   -0.16678
 63 O     0.01234   -0.00463    0.01625
 64 O    -0.02037    0.00588    0.02337
 65 O     0.03719   -0.02208    0.31133
 66 O    -0.04092   -0.04382    0.25184
 67 Ti    0.29926    0.25289   -0.18112
 68 Ti   -0.27836    0.33481   -0.28311
 69 O    -0.09892   -0.45230   -0.28360
 70 O     0.19269   -0.37541   -0.23992
 71 O    -0.01328   -0.07089   -0.07165
 72 O     0.05910    0.17168    0.89961
 73 N    -0.00503   -0.38308   -0.99115
 74 O     0.15582   -0.06317   -0.51121
 75 N    -0.31910   -1.01789    0.72975

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.870480    2.340215   26.416273    ( 0.0000,  0.0000,  0.0000)
  73 N      2.890014    2.876029   25.373602    ( 0.0000,  0.0000,  0.0000)
  74 O      3.463039    5.138397   23.585702    ( 0.0000,  0.0000,  0.0000)
  75 N      2.914509    3.236312   24.275026    ( 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  07:56:46  -2.33   +inf  -620.451782    4      1      
iter:   2  08:00:10  -2.73  -2.82  -620.657702    3      1      
iter:   3  08:03:34  -3.24  -2.70  -620.475331    4      1      
iter:   4  08:06:59  -3.55  -3.15  -620.465440    3      1      
iter:   5  08:10:24  -3.70  -3.24  -620.469986    3      1      
iter:   6  08:13:41  -3.44  -3.19  -620.429419    3      1      
iter:   7  08:16:59  -3.52  -3.24  -620.445816    3      1      
iter:   8  08:20:15  -3.44  -3.51  -620.440302    3      1      
iter:   9  08:23:31  -3.97  -3.82  -620.437645    3      1      
iter:  10  08:26:47  -4.21  -3.73  -620.440049    3      1      
iter:  11  08:30:03  -4.07  -3.90  -620.443723    2      1      
iter:  12  08:33:19  -4.26  -3.94  -620.441251    2      1      
iter:  13  08:36:35  -3.86  -4.21  -620.440636    3      1      
iter:  14  08:39:51  -4.69  -4.08  -620.440834    3      1      
iter:  15  08:43:07  -4.23  -4.29  -620.440598    3      1      
iter:  16  08:46:23  -5.08  -4.42  -620.440507    2      1      
iter:  17  08:49:15  -5.38  -4.52  -620.440019    2      1      
iter:  18  08:52:06  -4.74  -4.56  -620.440512    3      1      
iter:  19  08:54:56  -5.51  -4.75  -620.440493    2      1      
iter:  20  08:58:03  -6.01  -4.82  -620.440632    2      1      
iter:  21  09:01:22  -5.77  -4.77  -620.440188    2      1      
iter:  22  09:04:40  -6.32  -4.82  -620.440178    2      1      
iter:  23  09:07:59  -6.50  -4.94  -620.440297    2      1      
iter:  24  09:11:17  -7.12  -5.33  -620.440334    2      1      
iter:  25  09:14:35  -7.48  -5.38  -620.440319    2      1      

Converged after 25 iterations.

Dipole moment: (-36.909429, -37.055267, -0.000237) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +672.117583
Potential:     -829.389880
External:        +0.000000
XC:            -495.137315
Entropy (-ST):   -0.461746
Local:          +32.200166
--------------------------
Free energy:   -620.671192
Extrapolated:  -620.440319

Fermi level: -6.74807

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.92482    0.18981
  0   298     -6.80725    0.14306
  0   299     -6.67887    0.07413
  0   300     -5.60660    0.00000

  1   297     -6.96417    0.39853
  1   298     -6.81201    0.29094
  1   299     -6.73586    0.20867
  1   300     -5.37873    0.00000



Forces in eV/Ang:
  0 O    -0.00004   -0.00050    1.96625
  1 Ti   -0.00002   -0.00024   -3.01014
  2 Ti    0.00011   -0.00091    3.26680
  3 O    -2.34900   -0.00049   -1.02451
  4 O     2.34866   -0.00051   -1.02446
  5 O    -0.00095   -0.00930    0.67393
  6 O    -0.00036   -0.00076   -1.94531
  7 Ti    0.00225    0.01510    2.33637
  8 Ti    0.00056    0.09901   -0.27125
  9 O    -0.64806    0.00240   -0.08565
 10 O     0.63958    0.00607   -0.09598
 11 O    -0.01527    0.00880   -1.24119
 12 O    -0.00665   -0.03011    0.06093
 13 Ti    0.00310    0.03932   -0.11966
 14 Ti   -0.01130   -0.01567   -0.08409
 15 O     0.00430   -0.01229    0.01741
 16 O    -0.00946   -0.02841    0.03006
 17 O     0.00065    0.01930    0.37138
 18 O     0.01154    0.05379    0.18542
 19 Ti   -0.01501   -0.02864   -0.08039
 20 Ti   -0.00110   -0.36587   -1.19036
 21 O    -0.22195    0.14942    0.22668
 22 O     0.22043    0.13531    0.23224
 23 O     0.00089    0.11911    0.02810
 24 O     0.00002    0.00063    1.96387
 25 Ti    0.00003    0.00182   -2.99489
 26 Ti    0.00014   -0.00005    3.26467
 27 O    -2.34852    0.00044   -1.02406
 28 O     2.34815    0.00048   -1.02403
 29 O    -0.00145    0.00113    0.65259
 30 O    -0.00017    0.00552   -1.94279
 31 Ti    0.00269    0.01418    2.36977
 32 Ti   -0.00052   -0.04852   -0.28746
 33 O    -0.68520   -0.00588   -0.06641
 34 O     0.67850   -0.00766   -0.07454
 35 O    -0.01757    0.01460   -1.23650
 36 O    -0.00268    0.02920    0.09818
 37 Ti    0.00454   -0.05020   -0.14847
 38 Ti    0.00100   -0.03179   -0.14591
 39 O    -0.03510    0.03319    0.02519
 40 O     0.04025    0.01669    0.02855
 41 O     0.00948    0.05274    0.22583
 42 O    -0.03862    0.01852    0.20867
 43 Ti   -0.00086   -0.28039   -0.30662
 44 Ti    0.15225    1.10810    0.03446
 45 O    -0.39194    0.38468    0.45328
 46 O     0.32016    0.31718    0.40092
 47 O     0.07195   -0.04765    0.23214
 48 O     0.00001    0.00031    1.96675
 49 Ti   -0.00009   -0.00204   -2.99781
 50 Ti    0.00011    0.00163    3.26501
 51 O    -2.34875   -0.00005   -1.02407
 52 O     2.34844   -0.00003   -1.02399
 53 O    -0.00159    0.01253    0.67096
 54 O    -0.00029   -0.00059   -1.94095
 55 Ti    0.00369   -0.02331    2.35682
 56 Ti   -0.00053   -0.04789   -0.36893
 57 O    -0.69068    0.01642   -0.04676
 58 O     0.68201    0.01464   -0.05896
 59 O    -0.01283    0.03947   -1.25034
 60 O     0.00698   -0.00296    0.06752
 61 Ti   -0.02202   -0.01495   -0.12621
 62 Ti    0.00109    0.03644   -0.16376
 63 O     0.01299   -0.00476    0.01561
 64 O    -0.02105    0.00563    0.02262
 65 O     0.03652   -0.02156    0.31629
 66 O    -0.03932   -0.04137    0.25466
 67 Ti    0.28851    0.25246   -0.19215
 68 Ti   -0.26888    0.33464   -0.29863
 69 O    -0.13338   -0.47500   -0.24585
 70 O     0.22220   -0.39628   -0.20235
 71 O    -0.01280   -0.06999   -0.06806
 72 O     0.00559   -0.14756    1.61323
 73 N     0.19629    0.20566   -2.76617
 74 O     0.13935   -0.03298   -0.57291
 75 N    -0.41044   -1.30790    1.77665

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.866266    2.342338   26.415901    ( 0.0000,  0.0000,  0.0000)
  73 N      2.896049    2.873424   25.362108    ( 0.0000,  0.0000,  0.0000)
  74 O      3.460879    5.152400   23.576935    ( 0.0000,  0.0000,  0.0000)
  75 N      2.914484    3.240969   24.276701    ( 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  09:26:06  -2.61   +inf  -620.534553    3      1      
iter:   2  09:29:24  -2.97  -2.94  -620.502950    3      1      
iter:   3  09:32:40  -3.42  -2.71  -620.475584    3      1      
iter:   4  09:35:55  -3.78  -3.41  -620.466777    3      1      
iter:   5  09:39:12  -3.72  -3.57  -620.461292    3      1      
iter:   6  09:42:28  -3.51  -3.49  -620.468210    3      1      
iter:   7  09:45:44  -3.57  -3.64  -620.467286    3      1      
iter:   8  09:49:00  -4.30  -3.76  -620.464627    3      1      
iter:   9  09:52:16  -3.66  -3.99  -620.467391    2      1      
iter:  10  09:55:33  -4.36  -3.92  -620.464035    3      1      
iter:  11  09:58:31  -4.89  -4.25  -620.463724    2      1      
iter:  12  10:01:22  -4.26  -4.19  -620.466293    3      1      
iter:  13  10:04:18  -5.05  -4.17  -620.464336    3      1      
iter:  14  10:07:39  -5.68  -4.48  -620.464154    3      1      
iter:  15  10:10:55  -5.47  -4.53  -620.464437    3      1      
iter:  16  10:14:12  -5.60  -4.66  -620.464196    2      1      
iter:  17  10:17:28  -5.36  -4.75  -620.464313    2      1      
iter:  18  10:20:43  -6.34  -4.81  -620.464274    2      1      
iter:  19  10:23:56  -5.02  -4.80  -620.464291    3      1      
iter:  20  10:27:09  -4.95  -4.63  -620.464245    3      1      
iter:  21  10:30:22  -5.77  -5.05  -620.464249    1      1      
iter:  22  10:33:36  -6.39  -5.09  -620.464470    2      1      
iter:  23  10:36:49  -7.00  -5.16  -620.464279    2      1      
iter:  24  10:40:00  -6.34  -5.33  -620.464344    2      1      
iter:  25  10:42:42  -6.26  -5.68  -620.464341    2      1      
iter:  26  10:45:24  -7.28  -5.62  -620.464347    2      1      
iter:  27  10:48:06  -7.85  -5.69  -620.464349    2      1      

Converged after 27 iterations.

Dipole moment: (-36.904989, -37.044511, -0.041740) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +672.780208
Potential:     -829.942857
External:        +0.000000
XC:            -495.271206
Entropy (-ST):   -0.462978
Local:          +32.200995
--------------------------
Free energy:   -620.695837
Extrapolated:  -620.464349

Fermi level: -6.78677

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.96317    0.18971
  0   298     -6.84889    0.14455
  0   299     -6.71669    0.07370
  0   300     -5.64498    0.00000

  1   297     -7.00224    0.39827
  1   298     -6.85307    0.29331
  1   299     -6.77383    0.20787
  1   300     -5.41710    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00049    1.96643
  1 Ti   -0.00002   -0.00023   -3.01057
  2 Ti    0.00011   -0.00092    3.26497
  3 O    -2.34876   -0.00049   -1.02444
  4 O     2.34841   -0.00051   -1.02439
  5 O    -0.00095   -0.00929    0.67404
  6 O    -0.00036   -0.00076   -1.94498
  7 Ti    0.00225    0.01506    2.33619
  8 Ti    0.00057    0.09902   -0.27132
  9 O    -0.64808    0.00240   -0.08540
 10 O     0.63960    0.00607   -0.09572
 11 O    -0.01527    0.00876   -1.24112
 12 O    -0.00665   -0.02998    0.06035
 13 Ti    0.00326    0.04036   -0.11827
 14 Ti   -0.01135   -0.01570   -0.08098
 15 O     0.00391   -0.01329    0.01759
 16 O    -0.00910   -0.02928    0.03008
 17 O     0.00072    0.01905    0.36602
 18 O     0.01141    0.05316    0.17974
 19 Ti   -0.01517   -0.02500   -0.07263
 20 Ti   -0.00293   -0.35731   -1.18502
 21 O    -0.21976    0.14809    0.22517
 22 O     0.21879    0.13376    0.23050
 23 O     0.00097    0.11763    0.02595
 24 O     0.00002    0.00063    1.96404
 25 Ti    0.00003    0.00179   -2.99532
 26 Ti    0.00014   -0.00005    3.26284
 27 O    -2.34827    0.00044   -1.02398
 28 O     2.34790    0.00049   -1.02395
 29 O    -0.00145    0.00113    0.65273
 30 O    -0.00017    0.00552   -1.94244
 31 Ti    0.00269    0.01415    2.36951
 32 Ti   -0.00050   -0.04850   -0.28768
 33 O    -0.68522   -0.00588   -0.06615
 34 O     0.67852   -0.00765   -0.07428
 35 O    -0.01757    0.01466   -1.23623
 36 O    -0.00268    0.02951    0.09785
 37 Ti    0.00447   -0.05198   -0.14654
 38 Ti    0.00113   -0.03268   -0.14683
 39 O    -0.03541    0.03409    0.02543
 40 O     0.04048    0.01753    0.02881
 41 O     0.00979    0.05413    0.22588
 42 O    -0.03954    0.01982    0.20567
 43 Ti    0.00109   -0.28383   -0.30262
 44 Ti    0.14121    1.10530    0.02985
 45 O    -0.38247    0.37629    0.45234
 46 O     0.30842    0.30304    0.39666
 47 O     0.07018   -0.04604    0.23153
 48 O     0.00001    0.00031    1.96691
 49 Ti   -0.00009   -0.00202   -2.99824
 50 Ti    0.00011    0.00164    3.26319
 51 O    -2.34850   -0.00006   -1.02399
 52 O     2.34820   -0.00004   -1.02391
 53 O    -0.00160    0.01253    0.67110
 54 O    -0.00029   -0.00060   -1.94062
 55 Ti    0.00369   -0.02324    2.35654
 56 Ti   -0.00051   -0.04791   -0.36909
 57 O    -0.69072    0.01642   -0.04649
 58 O     0.68205    0.01463   -0.05869
 59 O    -0.01282    0.03945   -1.25012
 60 O     0.00698   -0.00331    0.06722
 61 Ti   -0.02230   -0.01478   -0.12580
 62 Ti    0.00107    0.03730   -0.16552
 63 O     0.01259   -0.00468    0.01609
 64 O    -0.02064    0.00579    0.02321
 65 O     0.03696   -0.02200    0.31266
 66 O    -0.04036   -0.04293    0.25219
 67 Ti    0.29502    0.25298   -0.18447
 68 Ti   -0.27479    0.33410   -0.28804
 69 O    -0.11163   -0.46059   -0.26974
 70 O     0.20372   -0.38286   -0.22642
 71 O    -0.01317   -0.07064   -0.07065
 72 O     0.04826    0.13081    1.00395
 73 N     0.03687   -0.31345   -1.23232
 74 O     0.15058    0.01241   -0.54962
 75 N    -0.34232   -1.04995    0.87642

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.861050    2.345536   26.414214    ( 0.0000,  0.0000,  0.0000)
  73 N      2.903212    2.869968   25.349254    ( 0.0000,  0.0000,  0.0000)
  74 O      3.458216    5.172236   23.565100    ( 0.0000,  0.0000,  0.0000)
  75 N      2.914465    3.246469   24.279561    ( 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  11:02:11  -2.45   +inf  -620.585666    4      1      
iter:   2  11:05:34  -2.75  -2.80  -620.561471    4      1      
iter:   3  11:08:57  -3.27  -2.61  -620.488992    4      1      
iter:   4  11:12:19  -3.64  -3.25  -620.473918    3      1      
iter:   5  11:15:43  -3.59  -3.46  -620.468742    3      1      
iter:   6  11:19:06  -3.32  -3.34  -620.475268    3      1      
iter:   7  11:22:23  -3.95  -3.52  -620.476415    2      1      
iter:   8  11:25:40  -4.17  -3.52  -620.470749    3      1      
iter:   9  11:28:56  -4.12  -3.94  -620.470818    3      1      
iter:  10  11:32:11  -4.50  -4.02  -620.470210    3      1      
iter:  11  11:35:27  -4.50  -4.19  -620.470385    2      1      
iter:  12  11:38:43  -5.25  -4.26  -620.469896    2      1      
iter:  13  11:41:59  -5.63  -4.25  -620.470244    2      1      
iter:  14  11:45:15  -5.45  -4.26  -620.470806    2      1      
iter:  15  11:48:31  -5.67  -4.24  -620.470468    3      1      
iter:  16  11:51:35  -5.82  -4.31  -620.470490    2      1      
iter:  17  11:54:27  -5.76  -4.37  -620.470449    2      1      
iter:  18  11:57:17  -5.84  -4.43  -620.471155    3      1      
iter:  19  12:00:08  -5.92  -4.52  -620.470498    2      1      
iter:  20  12:03:23  -6.11  -4.61  -620.470719    3      1      
iter:  21  12:06:44  -6.27  -4.84  -620.470771    2      1      
iter:  22  12:10:04  -6.25  -4.82  -620.470552    3      1      
iter:  23  12:13:24  -6.55  -4.94  -620.470716    2      1      
iter:  24  12:16:43  -6.89  -5.21  -620.470659    2      1      
iter:  25  12:20:03  -7.16  -5.34  -620.470661    2      1      
iter:  26  12:23:23  -7.25  -5.43  -620.470694    2      1      
iter:  27  12:26:43  -7.47  -5.56  -620.470674    2      1      

Converged after 27 iterations.

Dipole moment: (-36.899730, -37.033644, -0.085738) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +673.864693
Potential:     -830.818942
External:        +0.000000
XC:            -495.485602
Entropy (-ST):   -0.464530
Local:          +32.201442
--------------------------
Free energy:   -620.702939
Extrapolated:  -620.470674

Fermi level: -6.82772

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.00366    0.18959
  0   298     -6.89360    0.14644
  0   299     -6.75666    0.07322
  0   300     -5.68549    0.00000

  1   297     -7.04255    0.39800
  1   298     -6.89720    0.29646
  1   299     -6.81387    0.20686
  1   300     -5.45761    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00049    1.96706
  1 Ti   -0.00002   -0.00022   -3.01083
  2 Ti    0.00011   -0.00092    3.26349
  3 O    -2.34846   -0.00049   -1.02412
  4 O     2.34811   -0.00051   -1.02407
  5 O    -0.00095   -0.00929    0.67416
  6 O    -0.00036   -0.00075   -1.94461
  7 Ti    0.00224    0.01504    2.33580
  8 Ti    0.00058    0.09901   -0.27170
  9 O    -0.64817    0.00240   -0.08539
 10 O     0.63968    0.00607   -0.09571
 11 O    -0.01526    0.00872   -1.24085
 12 O    -0.00666   -0.02985    0.06038
 13 Ti    0.00350    0.04189   -0.11731
 14 Ti   -0.01144   -0.01559   -0.07800
 15 O     0.00345   -0.01465    0.01787
 16 O    -0.00868   -0.03048    0.03017
 17 O     0.00081    0.01862    0.36019
 18 O     0.01123    0.05241    0.17470
 19 Ti   -0.01525   -0.01993   -0.06484
 20 Ti   -0.00539   -0.34731   -1.17864
 21 O    -0.21717    0.14643    0.22336
 22 O     0.21690    0.13179    0.22833
 23 O     0.00100    0.11607    0.02280
 24 O     0.00002    0.00062    1.96469
 25 Ti    0.00003    0.00175   -2.99560
 26 Ti    0.00014   -0.00005    3.26135
 27 O    -2.34796    0.00045   -1.02367
 28 O     2.34759    0.00049   -1.02364
 29 O    -0.00146    0.00113    0.65291
 30 O    -0.00017    0.00552   -1.94205
 31 Ti    0.00268    0.01411    2.36905
 32 Ti   -0.00048   -0.04848   -0.28830
 33 O    -0.68527   -0.00588   -0.06614
 34 O     0.67858   -0.00764   -0.07427
 35 O    -0.01757    0.01472   -1.23566
 36 O    -0.00267    0.02996    0.09833
 37 Ti    0.00440   -0.05448   -0.14532
 38 Ti    0.00131   -0.03386   -0.14939
 39 O    -0.03579    0.03523    0.02551
 40 O     0.04076    0.01860    0.02889
 41 O     0.01022    0.05594    0.22687
 42 O    -0.04079    0.02179    0.20371
 43 Ti    0.00408   -0.28909   -0.29810
 44 Ti    0.12560    1.10004    0.03331
 45 O    -0.37187    0.36660    0.45303
 46 O     0.29536    0.28640    0.39401
 47 O     0.06799   -0.04408    0.23104
 48 O     0.00001    0.00031    1.96755
 49 Ti   -0.00009   -0.00198   -2.99854
 50 Ti    0.00011    0.00164    3.26170
 51 O    -2.34819   -0.00006   -1.02368
 52 O     2.34789   -0.00004   -1.02360
 53 O    -0.00160    0.01252    0.67126
 54 O    -0.00029   -0.00060   -1.94025
 55 Ti    0.00368   -0.02318    2.35606
 56 Ti   -0.00049   -0.04790   -0.36961
 57 O    -0.69083    0.01641   -0.04647
 58 O     0.68215    0.01462   -0.05867
 59 O    -0.01282    0.03942   -1.24963
 60 O     0.00697   -0.00381    0.06759
 61 Ti   -0.02267   -0.01459   -0.12668
 62 Ti    0.00106    0.03838   -0.16898
 63 O     0.01206   -0.00452    0.01659
 64 O    -0.02009    0.00605    0.02378
 65 O     0.03756   -0.02239    0.30952
 66 O    -0.04180   -0.04524    0.25115
 67 Ti    0.30466    0.25406   -0.17617
 68 Ti   -0.28309    0.33596   -0.27604
 69 O    -0.08163   -0.44177   -0.30271
 70 O     0.17740   -0.36552   -0.25989
 71 O    -0.01357   -0.07173   -0.07434
 72 O     0.09525    0.35104    0.48496
 73 N    -0.10702   -0.85820    0.38258
 74 O     0.15722   -0.04322   -0.48198
 75 N    -0.26401   -0.68193   -0.27964

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.862935    2.343745   26.415723    ( 0.0000,  0.0000,  0.0000)
  73 N      2.901221    2.871778   25.353597    ( 0.0000,  0.0000,  0.0000)
  74 O      3.459074    5.165581   23.569170    ( 0.0000,  0.0000,  0.0000)
  75 N      2.914405    3.245138   24.278108    ( 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  13:10:09  -3.33   +inf  -620.466778    4      1      
iter:   2  13:13:01  -3.34  -2.99  -620.599792    3      1      
iter:   3  13:15:53  -3.98  -2.82  -620.481599    4      1      
iter:   4  13:19:02  -4.45  -3.50  -620.481539    2      1      
iter:   5  13:22:25  -4.66  -3.51  -620.481614    2      1      
iter:   6  13:25:48  -4.29  -3.51  -620.465759    3      1      
iter:   7  13:29:11  -5.07  -3.68  -620.469795    3      1      
iter:   8  13:32:34  -5.26  -3.93  -620.471784    3      1      
iter:   9  13:35:57  -4.64  -4.00  -620.469697    3      1      
iter:  10  13:39:21  -5.21  -4.14  -620.470395    2      1      
iter:  11  13:42:43  -5.32  -4.28  -620.470775    3      1      
iter:  12  13:46:06  -5.44  -4.36  -620.470044    3      1      
iter:  13  13:49:27  -5.87  -4.54  -620.470350    3      1      
iter:  14  13:52:41  -6.36  -4.64  -620.470458    2      1      
iter:  15  13:55:54  -5.92  -4.65  -620.469964    2      1      
iter:  16  13:59:08  -6.40  -4.75  -620.470353    2      1      
iter:  17  14:02:09  -6.71  -4.87  -620.470364    2      1      
iter:  18  14:05:00  -6.74  -4.91  -620.470446    2      1      
iter:  19  14:07:51  -6.52  -4.98  -620.470279    2      1      
iter:  20  14:10:33  -7.21  -5.29  -620.470288    2      1      
iter:  21  14:13:38  -7.43  -5.34  -620.470300    2      1      

Converged after 21 iterations.

Dipole moment: (-36.901243, -37.036310, -0.073189) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +673.273263
Potential:     -830.350323
External:        +0.000000
XC:            -495.362983
Entropy (-ST):   -0.464076
Local:          +32.201782
--------------------------
Free energy:   -620.702338
Extrapolated:  -620.470300

Fermi level: -6.81616

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.99219    0.18961
  0   298     -6.88080    0.14582
  0   299     -6.74544    0.07338
  0   300     -5.67406    0.00000

  1   297     -7.03118    0.39808
  1   298     -6.88458    0.29541
  1   299     -6.80265    0.20724
  1   300     -5.44619    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00050    1.96663
  1 Ti   -0.00002   -0.00023   -3.01097
  2 Ti    0.00011   -0.00092    3.26343
  3 O    -2.34853   -0.00049   -1.02461
  4 O     2.34819   -0.00051   -1.02456
  5 O    -0.00095   -0.00929    0.67406
  6 O    -0.00036   -0.00075   -1.94483
  7 Ti    0.00224    0.01505    2.33621
  8 Ti    0.00058    0.09904   -0.27122
  9 O    -0.64810    0.00240   -0.08535
 10 O     0.63961    0.00607   -0.09567
 11 O    -0.01526    0.00874   -1.24111
 12 O    -0.00665   -0.02985    0.06023
 13 Ti    0.00343    0.04131   -0.11757
 14 Ti   -0.01143   -0.01563   -0.07873
 15 O     0.00357   -0.01412    0.01768
 16 O    -0.00880   -0.03002    0.03007
 17 O     0.00079    0.01887    0.36211
 18 O     0.01127    0.05266    0.17625
 19 Ti   -0.01525   -0.02170   -0.06710
 20 Ti   -0.00446   -0.35098   -1.18020
 21 O    -0.21811    0.14716    0.22375
 22 O     0.21760    0.13257    0.22882
 23 O     0.00091    0.11668    0.02247
 24 O     0.00002    0.00062    1.96425
 25 Ti    0.00003    0.00176   -2.99573
 26 Ti    0.00014   -0.00005    3.26129
 27 O    -2.34804    0.00045   -1.02415
 28 O     2.34767    0.00049   -1.02412
 29 O    -0.00145    0.00113    0.65278
 30 O    -0.00017    0.00552   -1.94228
 31 Ti    0.00268    0.01412    2.36951
 32 Ti   -0.00049   -0.04850   -0.28771
 33 O    -0.68523   -0.00588   -0.06607
 34 O     0.67853   -0.00765   -0.07420
 35 O    -0.01757    0.01470   -1.23604
 36 O    -0.00266    0.02977    0.09804
 37 Ti    0.00444   -0.05362   -0.14557
 38 Ti    0.00125   -0.03343   -0.14810
 39 O    -0.03563    0.03483    0.02543
 40 O     0.04064    0.01823    0.02881
 41 O     0.01004    0.05520    0.22648
 42 O    -0.04025    0.02101    0.20423
 43 Ti    0.00303   -0.28705   -0.29916
 44 Ti    0.13110    1.10417    0.03242
 45 O    -0.37618    0.37054    0.45279
 46 O     0.30046    0.29280    0.39498
 47 O     0.06887   -0.04498    0.22970
 48 O     0.00001    0.00031    1.96713
 49 Ti   -0.00009   -0.00199   -2.99866
 50 Ti    0.00011    0.00164    3.26164
 51 O    -2.34827   -0.00006   -1.02417
 52 O     2.34797   -0.00004   -1.02408
 53 O    -0.00160    0.01252    0.67114
 54 O    -0.00029   -0.00060   -1.94047
 55 Ti    0.00368   -0.02320    2.35651
 56 Ti   -0.00050   -0.04792   -0.36908
 57 O    -0.69077    0.01641   -0.04641
 58 O     0.68209    0.01463   -0.05861
 59 O    -0.01282    0.03943   -1.24999
 60 O     0.00698   -0.00365    0.06728
 61 Ti   -0.02254   -0.01461   -0.12617
 62 Ti    0.00107    0.03799   -0.16738
 63 O     0.01223   -0.00461    0.01638
 64 O    -0.02026    0.00592    0.02348
 65 O     0.03729   -0.02222    0.31033
 66 O    -0.04119   -0.04432    0.25119
 67 Ti    0.30119    0.25355   -0.17902
 68 Ti   -0.28007    0.33505   -0.27998
 69 O    -0.09205   -0.44880   -0.29217
 70 O     0.18668   -0.37215   -0.24875
 71 O    -0.01333   -0.07119   -0.07439
 72 O     0.08494    0.32017    0.56438
 73 N    -0.07522   -0.71179   -0.13421
 74 O     0.15961   -0.08122   -0.49340
 75 N    -0.29163   -0.84345    0.18783

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.865691    2.341857   26.415891    ( 0.0000,  0.0000,  0.0000)
  73 N      2.898402    2.873893   25.360045    ( 0.0000,  0.0000,  0.0000)
  74 O      3.460291    5.155476   23.575102    ( 0.0000,  0.0000,  0.0000)
  75 N      2.914257    3.242886   24.277888    ( 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  14:25:56  -3.10   +inf  -620.457800    4      1      
iter:   2  14:29:11  -3.55  -3.28  -620.516201    3      1      
iter:   3  14:32:28  -3.99  -3.08  -620.470778    3      1      
iter:   4  14:35:45  -4.30  -3.75  -620.469241    2      1      
iter:   5  14:38:45  -4.52  -3.83  -620.470843    3      1      
iter:   6  14:41:36  -3.90  -3.76  -620.469236    3      1      
iter:   7  14:44:32  -4.58  -3.89  -620.466269    3      1      
iter:   8  14:47:52  -4.92  -4.22  -620.466423    2      1      
iter:   9  14:51:08  -4.54  -4.23  -620.467285    3      1      
iter:  10  14:54:25  -4.63  -4.15  -620.466456    3      1      
iter:  11  14:57:42  -4.36  -4.53  -620.466083    3      1      
iter:  12  15:00:59  -5.27  -4.69  -620.466000    2      1      
iter:  13  15:04:16  -5.50  -4.75  -620.466293    3      1      
iter:  14  15:07:30  -5.74  -4.78  -620.465970    2      1      
iter:  15  15:10:22  -5.66  -4.95  -620.466059    2      1      
iter:  16  15:13:14  -6.05  -5.09  -620.466008    2      1      
iter:  17  15:16:14  -6.27  -5.12  -620.466099    2      1      
iter:  18  15:19:35  -7.13  -5.22  -620.466066    2      1      
iter:  19  15:22:54  -6.14  -5.29  -620.466052    2      1      
iter:  20  15:25:58  -6.87  -5.31  -620.466016    2      1      
iter:  21  15:29:02  -6.18  -5.36  -620.466127    2      1      
iter:  22  15:32:06  -6.97  -5.15  -620.466039    2      1      
iter:  23  15:35:11  -6.45  -5.30  -620.466021    2      1      
iter:  24  15:38:15  -7.53  -5.53  -620.466041    2      1      

Converged after 24 iterations.

Dipole moment: (-36.903729, -37.041598, -0.051278) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +672.925331
Potential:     -830.063610
External:        +0.000000
XC:            -495.298091
Entropy (-ST):   -0.463228
Local:          +32.201944
--------------------------
Free energy:   -620.697655
Extrapolated:  -620.466041

Fermi level: -6.79569

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.97198    0.18968
  0   298     -6.85839    0.14485
  0   299     -6.72549    0.07364
  0   300     -5.65378    0.00000

  1   297     -7.01106    0.39823
  1   298     -6.86247    0.29378
  1   299     -6.78266    0.20776
  1   300     -5.42591    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00050    1.96658
  1 Ti   -0.00002   -0.00024   -3.01062
  2 Ti    0.00011   -0.00092    3.26456
  3 O    -2.34869   -0.00049   -1.02440
  4 O     2.34834   -0.00051   -1.02435
  5 O    -0.00095   -0.00929    0.67399
  6 O    -0.00036   -0.00076   -1.94492
  7 Ti    0.00224    0.01506    2.33606
  8 Ti    0.00057    0.09904   -0.27139
  9 O    -0.64810    0.00240   -0.08544
 10 O     0.63962    0.00607   -0.09576
 11 O    -0.01527    0.00875   -1.24113
 12 O    -0.00665   -0.02994    0.06035
 13 Ti    0.00330    0.04059   -0.11806
 14 Ti   -0.01138   -0.01551   -0.08053
 15 O     0.00383   -0.01346    0.01756
 16 O    -0.00903   -0.02944    0.03005
 17 O     0.00073    0.01897    0.36526
 18 O     0.01139    0.05312    0.17920
 19 Ti   -0.01519   -0.02441   -0.07132
 20 Ti   -0.00311   -0.35666   -1.18444
 21 O    -0.21952    0.14811    0.22482
 22 O     0.21861    0.13375    0.23011
 23 O     0.00096    0.11765    0.02470
 24 O     0.00002    0.00062    1.96419
 25 Ti    0.00003    0.00178   -2.99539
 26 Ti    0.00014   -0.00005    3.26243
 27 O    -2.34820    0.00045   -1.02394
 28 O     2.34783    0.00049   -1.02392
 29 O    -0.00145    0.00113    0.65268
 30 O    -0.00017    0.00552   -1.94237
 31 Ti    0.00268    0.01415    2.36943
 32 Ti   -0.00050   -0.04851   -0.28776
 33 O    -0.68524   -0.00588   -0.06617
 34 O     0.67854   -0.00765   -0.07430
 35 O    -0.01757    0.01467   -1.23620
 36 O    -0.00267    0.02955    0.09792
 37 Ti    0.00447   -0.05221   -0.14640
 38 Ti    0.00115   -0.03290   -0.14714
 39 O    -0.03548    0.03422    0.02532
 40 O     0.04054    0.01765    0.02871
 41 O     0.00985    0.05434    0.22589
 42 O    -0.03970    0.02007    0.20540
 43 Ti    0.00136   -0.28501   -0.30210
 44 Ti    0.13860    1.10404    0.02930
 45 O    -0.38148    0.37486    0.45326
 46 O     0.30726    0.30083    0.39768
 47 O     0.06979   -0.04606    0.23115
 48 O     0.00001    0.00031    1.96707
 49 Ti   -0.00009   -0.00201   -2.99831
 50 Ti    0.00011    0.00164    3.26277
 51 O    -2.34843   -0.00006   -1.02396
 52 O     2.34813   -0.00004   -1.02387
 53 O    -0.00160    0.01253    0.67105
 54 O    -0.00029   -0.00060   -1.94055
 55 Ti    0.00369   -0.02323    2.35643
 56 Ti   -0.00051   -0.04792   -0.36919
 57 O    -0.69075    0.01642   -0.04652
 58 O     0.68208    0.01463   -0.05872
 59 O    -0.01282    0.03945   -1.25010
 60 O     0.00697   -0.00338    0.06722
 61 Ti   -0.02235   -0.01489   -0.12585
 62 Ti    0.00107    0.03735   -0.16603
 63 O     0.01247   -0.00464    0.01609
 64 O    -0.02052    0.00584    0.02320
 65 O     0.03704   -0.02199    0.31218
 66 O    -0.04054   -0.04329    0.25209
 67 Ti    0.29640    0.25377   -0.18348
 68 Ti   -0.27593    0.33449   -0.28620
 69 O    -0.10683   -0.45775   -0.27523
 70 O     0.19938   -0.38022   -0.23201
 71 O    -0.01322   -0.07076   -0.07181
 72 O     0.06605    0.19544    0.85120
 73 N    -0.01306   -0.46138   -0.83721
 74 O     0.15407   -0.01638   -0.54198
 75 N    -0.32297   -0.97089    0.64803

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.872067    2.336377   26.416354    ( 0.0000,  0.0000,  0.0000)
  73 N      2.892547    2.880717   25.373608    ( 0.0000,  0.0000,  0.0000)
  74 O      3.462834    5.131920   23.589535    ( 0.0000,  0.0000,  0.0000)
  75 N      2.913955    3.238773   24.279537    ( 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  15:46:13  -2.43   +inf  -620.434453    4      1      
iter:   2  15:49:05  -2.94  -3.01  -620.561345    3      1      
iter:   3  15:51:57  -3.40  -2.84  -620.458358    4      1      
iter:   4  15:54:49  -3.69  -3.39  -620.452256    3      1      
iter:   5  15:57:42  -3.81  -3.52  -620.444995    3      1      
iter:   6  16:00:48  -3.60  -3.70  -620.446136    3      1      
iter:   7  16:04:10  -3.72  -3.71  -620.442049    3      1      
iter:   8  16:07:32  -4.31  -3.89  -620.443504    3      1      
iter:   9  16:10:54  -4.57  -4.03  -620.444440    3      1      
iter:  10  16:14:13  -4.75  -4.19  -620.444336    2      1      
iter:  11  16:17:29  -5.04  -4.33  -620.442854    2      1      
iter:  12  16:20:48  -5.29  -4.36  -620.443620    2      1      
iter:  13  16:24:05  -5.28  -4.54  -620.443650    2      1      
iter:  14  16:27:20  -5.78  -4.67  -620.443439    2      1      
iter:  15  16:30:37  -5.92  -4.76  -620.443234    2      1      
iter:  16  16:33:53  -6.08  -4.74  -620.443706    2      1      
iter:  17  16:37:09  -6.35  -5.00  -620.443570    2      1      
iter:  18  16:40:22  -6.61  -5.08  -620.443720    2      1      
iter:  19  16:43:24  -6.66  -5.21  -620.443642    2      1      
iter:  20  16:46:15  -7.00  -5.39  -620.443626    2      1      
iter:  21  16:49:06  -7.00  -5.46  -620.443641    2      1      
iter:  22  16:52:15  -7.35  -5.59  -620.443599    2      1      
iter:  23  16:55:34  -7.51  -5.61  -620.443639    2      1      

Converged after 23 iterations.

Dipole moment: (-36.908876, -37.050299, -0.008347) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +672.294119
Potential:     -829.532335
External:        +0.000000
XC:            -495.175905
Entropy (-ST):   -0.461290
Local:          +32.201126
--------------------------
Free energy:   -620.674285
Extrapolated:  -620.443639

Fermi level: -6.75571

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.93248    0.18982
  0   298     -6.81383    0.14252
  0   299     -6.68697    0.07436
  0   300     -5.61426    0.00000

  1   297     -6.97203    0.39862
  1   298     -6.81871    0.29000
  1   299     -6.74396    0.20918
  1   300     -5.38639    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00050    1.96600
  1 Ti   -0.00002   -0.00025   -3.01062
  2 Ti    0.00011   -0.00091    3.26596
  3 O    -2.34902   -0.00049   -1.02469
  4 O     2.34868   -0.00051   -1.02464
  5 O    -0.00095   -0.00929    0.67405
  6 O    -0.00036   -0.00077   -1.94525
  7 Ti    0.00225    0.01511    2.33648
  8 Ti    0.00055    0.09904   -0.27127
  9 O    -0.64807    0.00240   -0.08546
 10 O     0.63958    0.00607   -0.09579
 11 O    -0.01528    0.00880   -1.24125
 12 O    -0.00665   -0.03018    0.06100
 13 Ti    0.00301    0.03849   -0.12017
 14 Ti   -0.01127   -0.01575   -0.08499
 15 O     0.00446   -0.01183    0.01747
 16 O    -0.00961   -0.02802    0.03020
 17 O     0.00058    0.01970    0.37448
 18 O     0.01165    0.05449    0.18692
 19 Ti   -0.01502   -0.03148   -0.08136
 20 Ti    0.00017   -0.37277   -1.19545
 21 O    -0.22328    0.15070    0.22710
 22 O     0.22152    0.13676    0.23286
 23 O     0.00119    0.12135    0.02910
 24 O     0.00002    0.00062    1.96360
 25 Ti    0.00003    0.00183   -2.99536
 26 Ti    0.00014   -0.00005    3.26383
 27 O    -2.34854    0.00044   -1.02424
 28 O     2.34817    0.00049   -1.02421
 29 O    -0.00145    0.00113    0.65269
 30 O    -0.00017    0.00553   -1.94272
 31 Ti    0.00269    0.01419    2.36990
 32 Ti   -0.00052   -0.04852   -0.28738
 33 O    -0.68522   -0.00588   -0.06621
 34 O     0.67853   -0.00766   -0.07434
 35 O    -0.01756    0.01459   -1.23667
 36 O    -0.00268    0.02902    0.09814
 37 Ti    0.00457   -0.04888   -0.14899
 38 Ti    0.00091   -0.03133   -0.14517
 39 O    -0.03496    0.03286    0.02547
 40 O     0.04016    0.01638    0.02884
 41 O     0.00931    0.05209    0.22583
 42 O    -0.03815    0.01758    0.20969
 43 Ti   -0.00247   -0.27952   -0.30836
 44 Ti    0.15700    1.11181    0.02902
 45 O    -0.39630    0.38823    0.45571
 46 O     0.32580    0.32348    0.40640
 47 O     0.07256   -0.04945    0.23341
 48 O     0.00001    0.00032    1.96648
 49 Ti   -0.00009   -0.00205   -2.99827
 50 Ti    0.00011    0.00163    3.26416
 51 O    -2.34877   -0.00005   -1.02425
 52 O     2.34847   -0.00003   -1.02417
 53 O    -0.00159    0.01253    0.67107
 54 O    -0.00029   -0.00060   -1.94089
 55 Ti    0.00370   -0.02333    2.35697
 56 Ti   -0.00053   -0.04793   -0.36888
 57 O    -0.69069    0.01642   -0.04655
 58 O     0.68202    0.01465   -0.05876
 59 O    -0.01282    0.03948   -1.25049
 60 O     0.00697   -0.00271    0.06748
 61 Ti   -0.02186   -0.01511   -0.12567
 62 Ti    0.00108    0.03607   -0.16253
 63 O     0.01313   -0.00486    0.01571
 64 O    -0.02120    0.00549    0.02273
 65 O     0.03630   -0.02155    0.31750
 66 O    -0.03877   -0.04073    0.25482
 67 Ti    0.28471    0.25412   -0.19436
 68 Ti   -0.26569    0.33440   -0.30180
 69 O    -0.14376   -0.48296   -0.23476
 70 O     0.23092   -0.40293   -0.19238
 71 O    -0.01274   -0.07015   -0.06836
 72 O     0.01860   -0.01176    1.35092
 73 N     0.13922   -0.12919   -2.05853
 74 O     0.13644   -0.01334   -0.61496
 75 N    -0.39828   -1.13636    1.34413

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.867305    2.340090   26.415939    ( 0.0000,  0.0000,  0.0000)
  73 N      2.897641    2.875811   25.363357    ( 0.0000,  0.0000,  0.0000)
  74 O      3.460771    5.149034   23.578882    ( 0.0000,  0.0000,  0.0000)
  75 N      2.914013    3.242619   24.278964    ( 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  17:17:02  -2.67   +inf  -620.495003    3      1      
iter:   2  17:20:19  -3.15  -3.13  -620.460348    3      1      
iter:   3  17:23:34  -3.58  -2.88  -620.464152    3      1      
iter:   4  17:26:50  -3.91  -3.64  -620.460312    3      1      
iter:   5  17:30:07  -3.91  -3.72  -620.458985    3      1      
iter:   6  17:33:23  -3.87  -3.73  -620.464688    3      1      
iter:   7  17:36:39  -3.89  -3.77  -620.463406    3      1      
iter:   8  17:39:55  -4.51  -3.93  -620.461773    2      1      
iter:   9  17:43:10  -4.56  -4.08  -620.460682    2      1      
iter:  10  17:46:26  -4.60  -4.26  -620.461963    2      1      
iter:  11  17:49:44  -4.96  -4.32  -620.460887    3      1      
iter:  12  17:52:47  -5.03  -4.51  -620.461249    2      1      
iter:  13  17:55:41  -5.83  -4.59  -620.460707    2      1      
iter:  14  17:58:33  -5.94  -4.61  -620.461344    2      1      
iter:  15  18:01:26  -5.74  -4.79  -620.461106    2      1      
iter:  16  18:04:17  -5.78  -4.92  -620.461207    2      1      
iter:  17  18:07:08  -5.96  -5.07  -620.461078    3      1      
iter:  18  18:10:01  -6.40  -4.97  -620.461188    2      1      
iter:  19  18:13:19  -6.07  -5.17  -620.461191    2      1      
iter:  20  18:16:37  -6.89  -5.31  -620.461211    2      1      
iter:  21  18:19:55  -6.85  -5.38  -620.461186    2      1      
iter:  22  18:23:13  -6.66  -5.34  -620.461183    2      1      
iter:  23  18:26:31  -7.46  -5.54  -620.461200    2      1      

Converged after 23 iterations.

Dipole moment: (-36.904759, -37.043202, -0.041354) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +672.820156
Potential:     -829.972558
External:        +0.000000
XC:            -495.279125
Entropy (-ST):   -0.462719
Local:          +32.201686
--------------------------
Free energy:   -620.692560
Extrapolated:  -620.461200

Fermi level: -6.78640

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.96282    0.18972
  0   298     -6.84789    0.14423
  0   299     -6.71658    0.07382
  0   300     -5.64458    0.00000

  1   297     -7.00199    0.39832
  1   298     -6.85215    0.29275
  1   299     -6.77374    0.20817
  1   300     -5.41670    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00050    1.96644
  1 Ti   -0.00002   -0.00024   -3.01064
  2 Ti    0.00011   -0.00092    3.26500
  3 O    -2.34874   -0.00049   -1.02442
  4 O     2.34840   -0.00051   -1.02437
  5 O    -0.00095   -0.00929    0.67398
  6 O    -0.00036   -0.00076   -1.94497
  7 Ti    0.00225    0.01501    2.33618
  8 Ti    0.00057    0.09900   -0.27139
  9 O    -0.64808    0.00239   -0.08540
 10 O     0.63960    0.00607   -0.09572
 11 O    -0.01527    0.00877   -1.24115
 12 O    -0.00665   -0.03001    0.06044
 13 Ti    0.00320    0.04003   -0.11877
 14 Ti   -0.01133   -0.01568   -0.08181
 15 O     0.00404   -0.01302    0.01750
 16 O    -0.00922   -0.02904    0.03003
 17 O     0.00067    0.01917    0.36767
 18 O     0.01147    0.05345    0.18110
 19 Ti   -0.01504   -0.02601   -0.07338
 20 Ti   -0.00226   -0.36085   -1.18732
 21 O    -0.22051    0.14882    0.22545
 22 O     0.21939    0.13452    0.23085
 23 O     0.00110    0.11879    0.02650
 24 O     0.00002    0.00062    1.96405
 25 Ti    0.00003    0.00180   -2.99540
 26 Ti    0.00014   -0.00004    3.26288
 27 O    -2.34825    0.00044   -1.02397
 28 O     2.34788    0.00049   -1.02394
 29 O    -0.00145    0.00113    0.65266
 30 O    -0.00017    0.00552   -1.94243
 31 Ti    0.00269    0.01419    2.36951
 32 Ti   -0.00051   -0.04849   -0.28770
 33 O    -0.68522   -0.00588   -0.06615
 34 O     0.67852   -0.00765   -0.07429
 35 O    -0.01756    0.01465   -1.23631
 36 O    -0.00268    0.02942    0.09784
 37 Ti    0.00448   -0.05141   -0.14720
 38 Ti    0.00112   -0.03254   -0.14681
 39 O    -0.03531    0.03387    0.02535
 40 O     0.04041    0.01732    0.02872
 41 O     0.00967    0.05373    0.22573
 42 O    -0.03923    0.01937    0.20645
 43 Ti    0.00043   -0.28353   -0.30296
 44 Ti    0.14288    1.10556    0.02463
 45 O    -0.38517    0.37802    0.45410
 46 O     0.31198    0.30651    0.40046
 47 O     0.07063   -0.04694    0.23253
 48 O     0.00001    0.00031    1.96693
 49 Ti   -0.00009   -0.00202   -2.99830
 50 Ti    0.00011    0.00163    3.26323
 51 O    -2.34849   -0.00006   -1.02398
 52 O     2.34818   -0.00004   -1.02389
 53 O    -0.00160    0.01253    0.67103
 54 O    -0.00029   -0.00060   -1.94061
 55 Ti    0.00369   -0.02323    2.35656
 56 Ti   -0.00052   -0.04791   -0.36914
 57 O    -0.69071    0.01642   -0.04649
 58 O     0.68204    0.01464   -0.05869
 59 O    -0.01282    0.03946   -1.25019
 60 O     0.00697   -0.00320    0.06721
 61 Ti   -0.02226   -0.01485   -0.12602
 62 Ti    0.00111    0.03715   -0.16528
 63 O     0.01269   -0.00472    0.01594
 64 O    -0.02073    0.00573    0.02302
 65 O     0.03681   -0.02184    0.31356
 66 O    -0.04004   -0.04252    0.25258
 67 Ti    0.29352    0.25346   -0.18552
 68 Ti   -0.27337    0.33417   -0.28997
 69 O    -0.11690   -0.46425   -0.26415
 70 O     0.20801   -0.38617   -0.22114
 71 O    -0.01302   -0.07070   -0.07038
 72 O     0.06078    0.14788    0.95500
 73 N     0.01461   -0.39840   -1.05587
 74 O     0.15288    0.03876   -0.55578
 75 N    -0.34138   -1.01097    0.76827

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.867964    2.339101   26.415912    ( 0.0000,  0.0000,  0.0000)
  73 N      2.897874    2.876566   25.364825    ( 0.0000,  0.0000,  0.0000)
  74 O      3.460870    5.146544   23.580583    ( 0.0000,  0.0000,  0.0000)
  75 N      2.913718    3.242922   24.279632    ( 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  18:45:48  -4.41   +inf  -620.456591    3      1      
iter:   2  18:49:01  -4.96  -4.12  -620.463624    3      1      
iter:   3  18:52:17  -5.35  -3.89  -620.459058    2      1      
iter:   4  18:55:32  -5.58  -4.58  -620.458807    2      1      
iter:   5  18:58:48  -5.54  -4.69  -620.458698    3      1      
iter:   6  19:02:04  -5.79  -4.87  -620.458568    2      1      
iter:   7  19:05:21  -6.03  -4.99  -620.458722    2      1      
iter:   8  19:08:38  -6.26  -4.99  -620.458565    2      1      
iter:   9  19:11:51  -6.48  -5.12  -620.458554    2      1      
iter:  10  19:15:04  -7.01  -5.22  -620.458609    2      1      
iter:  11  19:18:14  -6.88  -5.36  -620.458630    2      1      
iter:  12  19:21:04  -7.07  -5.47  -620.458634    2      1      
iter:  13  19:23:47  -7.63  -5.73  -620.458602    2      1      

Converged after 13 iterations.

Dipole moment: (-36.905112, -37.044121, -0.036844) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +672.762245
Potential:     -829.923315
External:        +0.000000
XC:            -495.268717
Entropy (-ST):   -0.462496
Local:          +32.202432
--------------------------
Free energy:   -620.689850
Extrapolated:  -620.458602

Fermi level: -6.78224

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.95867    0.18972
  0   298     -6.84318    0.14396
  0   299     -6.71263    0.07393
  0   300     -5.64049    0.00000

  1   297     -6.99796    0.39837
  1   298     -6.84754    0.29231
  1   299     -6.76976    0.20838
  1   300     -5.41261    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00050    1.96620
  1 Ti   -0.00002   -0.00024   -3.01069
  2 Ti    0.00011   -0.00092    3.26513
  3 O    -2.34876   -0.00049   -1.02449
  4 O     2.34841   -0.00051   -1.02444
  5 O    -0.00095   -0.00929    0.67402
  6 O    -0.00036   -0.00076   -1.94511
  7 Ti    0.00225    0.01508    2.33617
  8 Ti    0.00056    0.09905   -0.27143
  9 O    -0.64808    0.00240   -0.08545
 10 O     0.63960    0.00607   -0.09578
 11 O    -0.01527    0.00878   -1.24118
 12 O    -0.00665   -0.03001    0.06055
 13 Ti    0.00318    0.03971   -0.11911
 14 Ti   -0.01132   -0.01571   -0.08252
 15 O     0.00408   -0.01281    0.01749
 16 O    -0.00926   -0.02886    0.03007
 17 O     0.00066    0.01931    0.36911
 18 O     0.01149    0.05369    0.18214
 19 Ti   -0.01511   -0.02758   -0.07470
 20 Ti   -0.00177   -0.36310   -1.18904
 21 O    -0.22104    0.14923    0.22570
 22 O     0.21982    0.13500    0.23115
 23 O     0.00107    0.11934    0.02684
 24 O     0.00002    0.00062    1.96381
 25 Ti    0.00003    0.00180   -2.99545
 26 Ti    0.00014   -0.00005    3.26300
 27 O    -2.34827    0.00044   -1.02404
 28 O     2.34790    0.00049   -1.02401
 29 O    -0.00145    0.00113    0.65268
 30 O    -0.00017    0.00552   -1.94257
 31 Ti    0.00269    0.01417    2.36954
 32 Ti   -0.00051   -0.04852   -0.28771
 33 O    -0.68523   -0.00588   -0.06619
 34 O     0.67853   -0.00766   -0.07432
 35 O    -0.01756    0.01463   -1.23639
 36 O    -0.00268    0.02932    0.09792
 37 Ti    0.00450   -0.05085   -0.14756
 38 Ti    0.00107   -0.03226   -0.14662
 39 O    -0.03523    0.03370    0.02536
 40 O     0.04035    0.01716    0.02873
 41 O     0.00963    0.05344    0.22604
 42 O    -0.03908    0.01906    0.20711
 43 Ti   -0.00018   -0.28287   -0.30422
 44 Ti    0.14526    1.10821    0.02491
 45 O    -0.38752    0.38007    0.45481
 46 O     0.31482    0.30980    0.40203
 47 O     0.07085   -0.04753    0.23263
 48 O     0.00001    0.00032    1.96669
 49 Ti   -0.00009   -0.00202   -2.99836
 50 Ti    0.00011    0.00163    3.26335
 51 O    -2.34850   -0.00006   -1.02405
 52 O     2.34820   -0.00004   -1.02396
 53 O    -0.00160    0.01253    0.67106
 54 O    -0.00029   -0.00060   -1.94075
 55 Ti    0.00370   -0.02327    2.35656
 56 Ti   -0.00052   -0.04792   -0.36918
 57 O    -0.69072    0.01642   -0.04654
 58 O     0.68205    0.01464   -0.05874
 59 O    -0.01281    0.03946   -1.25027
 60 O     0.00697   -0.00311    0.06725
 61 Ti   -0.02217   -0.01496   -0.12587
 62 Ti    0.00109    0.03691   -0.16482
 63 O     0.01275   -0.00475    0.01593
 64 O    -0.02080    0.00568    0.02301
 65 O     0.03674   -0.02180    0.31436
 66 O    -0.03986   -0.04225    0.25314
 67 Ti    0.29180    0.25427   -0.18725
 68 Ti   -0.27188    0.33401   -0.29203
 69 O    -0.12135   -0.46769   -0.25926
 70 O     0.21168   -0.38908   -0.21675
 71 O    -0.01303   -0.07063   -0.07004
 72 O     0.06086    0.12671    1.00281
 73 N     0.01770   -0.37413   -1.15310
 74 O     0.15159    0.03250   -0.55648
 75 N    -0.34113   -1.02083    0.83122

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.873754    2.330412   26.415848    ( 0.0000,  0.0000,  0.0000)
  73 N      2.899768    2.882983   25.377610    ( 0.0000,  0.0000,  0.0000)
  74 O      3.461725    5.124552   23.595551    ( 0.0000,  0.0000,  0.0000)
  75 N      2.911261    3.245680   24.285414    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:41:08  -2.53   +inf  -620.420867    4      1      
iter:   2  19:44:33  -3.11  -3.17  -620.501806    3      1      
iter:   3  19:47:58  -3.53  -2.99  -620.441587    3      1      
iter:   4  19:51:23  -3.79  -3.53  -620.434735    3      1      
iter:   5  19:54:47  -3.92  -3.71  -620.432099    2      1      
iter:   6  19:58:11  -3.91  -3.76  -620.438109    3      1      
iter:   7  20:01:36  -4.06  -3.66  -620.434285    3      1      
iter:   8  20:04:59  -4.42  -3.99  -620.433000    3      1      
iter:   9  20:08:15  -4.70  -4.13  -620.433259    3      1      
iter:  10  20:11:31  -4.82  -4.26  -620.432768    3      1      
iter:  11  20:14:46  -5.23  -4.38  -620.432470    2      1      
iter:  12  20:18:02  -5.42  -4.55  -620.432243    2      1      
iter:  13  20:21:12  -5.26  -4.58  -620.432337    3      1      
iter:  14  20:24:04  -5.71  -4.64  -620.432519    2      1      
iter:  15  20:26:55  -5.83  -4.82  -620.432514    2      1      
iter:  16  20:29:46  -5.95  -4.91  -620.432720    2      1      
iter:  17  20:32:37  -6.36  -4.97  -620.432381    2      1      
iter:  18  20:35:46  -6.28  -5.07  -620.432378    2      1      
iter:  19  20:39:05  -6.59  -5.19  -620.432372    2      1      
iter:  20  20:42:24  -6.73  -5.28  -620.432416    2      1      
iter:  21  20:45:42  -7.03  -5.42  -620.432471    2      1      
iter:  22  20:48:51  -6.94  -5.47  -620.432421    2      1      
iter:  23  20:52:00  -7.27  -5.50  -620.432476    2      1      
iter:  24  20:55:08  -7.25  -5.69  -620.432438    2      1      
iter:  25  20:58:15  -7.70  -5.76  -620.432432    2      1      

Converged after 25 iterations.

Dipole moment: (-36.907857, -37.051173, 0.003382) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +672.226989
Potential:     -829.463519
External:        +0.000000
XC:            -495.167864
Entropy (-ST):   -0.460190
Local:          +32.202057
--------------------------
Free energy:   -620.662527
Extrapolated:  -620.432432

Fermi level: -6.74481

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.92173    0.18986
  0   298     -6.80063    0.14134
  0   299     -6.67716    0.07490
  0   300     -5.60348    0.00000

  1   297     -6.96177    0.39888
  1   298     -6.80598    0.28814
  1   299     -6.73401    0.21023
  1   300     -5.37560    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00050    1.96570
  1 Ti   -0.00002   -0.00026   -3.01089
  2 Ti    0.00011   -0.00091    3.26634
  3 O    -2.34908   -0.00050   -1.02481
  4 O     2.34873   -0.00051   -1.02476
  5 O    -0.00094   -0.00929    0.67417
  6 O    -0.00036   -0.00077   -1.94532
  7 Ti    0.00225    0.01513    2.33659
  8 Ti    0.00054    0.09902   -0.27183
  9 O    -0.64814    0.00240   -0.08540
 10 O     0.63965    0.00607   -0.09574
 11 O    -0.01528    0.00882   -1.24125
 12 O    -0.00666   -0.03037    0.06189
 13 Ti    0.00287    0.03738   -0.12282
 14 Ti   -0.01122   -0.01594   -0.08865
 15 O     0.00475   -0.01113    0.01759
 16 O    -0.00986   -0.02740    0.03043
 17 O     0.00046    0.02032    0.38149
 18 O     0.01179    0.05573    0.19230
 19 Ti   -0.01483   -0.03580   -0.08635
 20 Ti    0.00204   -0.38575   -1.20511
 21 O    -0.22586    0.15254    0.22841
 22 O     0.22373    0.13884    0.23435
 23 O     0.00136    0.12480    0.03125
 24 O     0.00002    0.00062    1.96329
 25 Ti    0.00003    0.00185   -2.99564
 26 Ti    0.00014   -0.00005    3.26420
 27 O    -2.34859    0.00044   -1.02435
 28 O     2.34822    0.00048   -1.02433
 29 O    -0.00145    0.00113    0.65280
 30 O    -0.00017    0.00553   -1.94280
 31 Ti    0.00269    0.01419    2.37002
 32 Ti   -0.00054   -0.04854   -0.28791
 33 O    -0.68531   -0.00588   -0.06615
 34 O     0.67861   -0.00766   -0.07429
 35 O    -0.01755    0.01457   -1.23682
 36 O    -0.00270    0.02879    0.09897
 37 Ti    0.00464   -0.04720   -0.15208
 38 Ti    0.00081   -0.03069   -0.14650
 39 O    -0.03467    0.03231    0.02570
 40 O     0.03994    0.01587    0.02906
 41 O     0.00901    0.05102    0.22750
 42 O    -0.03743    0.01640    0.21397
 43 Ti   -0.00460   -0.27888   -0.31299
 44 Ti    0.16351    1.12062    0.02407
 45 O    -0.40485    0.39716    0.46113
 46 O     0.33688    0.33700    0.41626
 47 O     0.07281   -0.05168    0.23585
 48 O     0.00001    0.00032    1.96618
 49 Ti   -0.00008   -0.00205   -2.99854
 50 Ti    0.00011    0.00163    3.26454
 51 O    -2.34883   -0.00005   -1.02437
 52 O     2.34852   -0.00003   -1.02428
 53 O    -0.00159    0.01253    0.67117
 54 O    -0.00029   -0.00060   -1.94097
 55 Ti    0.00371   -0.02333    2.35709
 56 Ti   -0.00055   -0.04789   -0.36939
 57 O    -0.69076    0.01643   -0.04651
 58 O     0.68209    0.01465   -0.05872
 59 O    -0.01282    0.03949   -1.25062
 60 O     0.00696   -0.00233    0.06815
 61 Ti   -0.02163   -0.01519   -0.12729
 62 Ti    0.00111    0.03571   -0.16276
 63 O     0.01340   -0.00502    0.01572
 64 O    -0.02149    0.00526    0.02270
 65 O     0.03594   -0.02139    0.32189
 66 O    -0.03797   -0.03983    0.25782
 67 Ti    0.27968    0.25680   -0.20010
 68 Ti   -0.26108    0.33687   -0.30981
 69 O    -0.16110   -0.49720   -0.21705
 70 O     0.24465   -0.41555   -0.17784
 71 O    -0.01251   -0.07076   -0.06759
 72 O     0.04999    0.00054    1.36807
 73 N     0.03335   -0.14486   -2.00513
 74 O     0.14472    0.03290   -0.68131
 75 N    -0.37290   -1.13604    1.26342

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.869257    2.335810   26.415717    ( 0.0000,  0.0000,  0.0000)
  73 N      2.900248    2.879032   25.366889    ( 0.0000,  0.0000,  0.0000)
  74 O      3.460565    5.142352   23.584271    ( 0.0000,  0.0000,  0.0000)
  75 N      2.912726    3.245572   24.282712    ( 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  21:06:28  -2.73   +inf  -620.485860    4      1      
iter:   2  21:09:51  -3.21  -3.14  -620.450653    3      1      
iter:   3  21:13:07  -3.66  -2.89  -620.454817    3      1      
iter:   4  21:16:24  -3.97  -3.66  -620.451572    3      1      
iter:   5  21:19:39  -3.97  -3.70  -620.450862    3      1      
iter:   6  21:22:54  -3.95  -3.74  -620.456656    3      1      
iter:   7  21:26:11  -3.98  -3.76  -620.455105    3      1      
iter:   8  21:29:28  -4.67  -3.94  -620.453103    2      1      
iter:   9  21:32:44  -4.80  -4.11  -620.452102    3      1      
iter:  10  21:36:00  -4.72  -4.27  -620.453511    2      1      
iter:  11  21:39:17  -5.12  -4.40  -620.452656    3      1      
iter:  12  21:42:33  -5.34  -4.56  -620.452984    2      1      
iter:  13  21:45:53  -5.91  -4.66  -620.452499    2      1      
iter:  14  21:49:10  -5.90  -4.65  -620.453081    2      1      
iter:  15  21:52:12  -5.90  -4.80  -620.452870    2      1      
iter:  16  21:55:04  -6.20  -4.94  -620.452911    2      1      
iter:  17  21:57:56  -6.25  -5.09  -620.452884    2      1      
iter:  18  22:00:48  -6.73  -5.08  -620.452928    2      1      
iter:  19  22:03:41  -6.44  -5.17  -620.452932    2      1      
iter:  20  22:06:33  -7.12  -5.27  -620.452969    2      1      
iter:  21  22:09:25  -6.90  -5.31  -620.452936    2      1      
iter:  22  22:12:18  -6.42  -5.33  -620.452937    2      1      
iter:  23  22:15:09  -7.01  -5.36  -620.452953    2      1      
iter:  24  22:18:01  -6.76  -5.79  -620.452942    2      1      
iter:  25  22:21:06  -7.91  -5.84  -620.452963    2      1      

Converged after 25 iterations.

Dipole moment: (-36.904958, -37.043653, -0.033193) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +672.729404
Potential:     -829.891286
External:        +0.000000
XC:            -495.262900
Entropy (-ST):   -0.461884
Local:          +32.202760
--------------------------
Free energy:   -620.683904
Extrapolated:  -620.452963

Fermi level: -6.77877

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.95534    0.18976
  0   298     -6.83843    0.14331
  0   299     -6.70971    0.07420
  0   300     -5.63711    0.00000

  1   297     -6.99482    0.39851
  1   298     -6.84302    0.29125
  1   299     -6.76679    0.20892
  1   300     -5.40923    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00050    1.96638
  1 Ti   -0.00002   -0.00025   -3.01080
  2 Ti    0.00011   -0.00092    3.26524
  3 O    -2.34881   -0.00049   -1.02446
  4 O     2.34847   -0.00051   -1.02441
  5 O    -0.00095   -0.00929    0.67414
  6 O    -0.00036   -0.00076   -1.94506
  7 Ti    0.00225    0.01508    2.33635
  8 Ti    0.00056    0.09901   -0.27155
  9 O    -0.64812    0.00240   -0.08537
 10 O     0.63963    0.00607   -0.09570
 11 O    -0.01527    0.00878   -1.24114
 12 O    -0.00665   -0.03011    0.06101
 13 Ti    0.00310    0.03909   -0.12021
 14 Ti   -0.01130   -0.01580   -0.08412
 15 O     0.00424   -0.01242    0.01758
 16 O    -0.00940   -0.02852    0.03021
 17 O     0.00060    0.01961    0.37255
 18 O     0.01156    0.05431    0.18479
 19 Ti   -0.01500   -0.02960   -0.07714
 20 Ti   -0.00083   -0.37020   -1.19409
 21 O    -0.22235    0.15028    0.22624
 22 O     0.22094    0.13615    0.23178
 23 O     0.00119    0.12131    0.02758
 24 O     0.00002    0.00062    1.96399
 25 Ti    0.00003    0.00181   -2.99556
 26 Ti    0.00014   -0.00005    3.26311
 27 O    -2.34833    0.00044   -1.02401
 28 O     2.34796    0.00049   -1.02398
 29 O    -0.00145    0.00113    0.65280
 30 O    -0.00017    0.00552   -1.94253
 31 Ti    0.00269    0.01416    2.36971
 32 Ti   -0.00052   -0.04852   -0.28781
 33 O    -0.68527   -0.00589   -0.06612
 34 O     0.67857   -0.00766   -0.07425
 35 O    -0.01756    0.01462   -1.23642
 36 O    -0.00269    0.02920    0.09834
 37 Ti    0.00453   -0.05001   -0.14899
 38 Ti    0.00102   -0.03192   -0.14692
 39 O    -0.03509    0.03338    0.02551
 40 O     0.04025    0.01686    0.02888
 41 O     0.00947    0.05284    0.22673
 42 O    -0.03869    0.01841    0.20905
 43 Ti   -0.00123   -0.28247   -0.30621
 44 Ti    0.14955    1.11523    0.03163
 45 O    -0.39216    0.38483    0.45771
 46 O     0.32084    0.31701    0.40717
 47 O     0.07121   -0.04888    0.23362
 48 O     0.00001    0.00031    1.96687
 49 Ti   -0.00009   -0.00203   -2.99847
 50 Ti    0.00011    0.00163    3.26346
 51 O    -2.34856   -0.00005   -1.02402
 52 O     2.34826   -0.00003   -1.02394
 53 O    -0.00160    0.01253    0.67117
 54 O    -0.00029   -0.00059   -1.94070
 55 Ti    0.00370   -0.02326    2.35676
 56 Ti   -0.00053   -0.04790   -0.36925
 57 O    -0.69075    0.01642   -0.04647
 58 O     0.68208    0.01464   -0.05868
 59 O    -0.01282    0.03947   -1.25029
 60 O     0.00697   -0.00293    0.06760
 61 Ti   -0.02204   -0.01490   -0.12653
 62 Ti    0.00110    0.03670   -0.16459
 63 O     0.01289   -0.00483    0.01592
 64 O    -0.02095    0.00557    0.02297
 65 O     0.03654   -0.02170    0.31643
 66 O    -0.03942   -0.04175    0.25440
 67 Ti    0.28910    0.25537   -0.19002
 68 Ti   -0.26939    0.33541   -0.29618
 69 O    -0.13098   -0.47542   -0.24928
 70 O     0.21943   -0.39613   -0.20844
 71 O    -0.01285   -0.07092   -0.07024
 72 O     0.07595    0.14374    0.97416
 73 N    -0.01117   -0.44772   -1.03173
 74 O     0.15219    0.01873   -0.57766
 75 N    -0.34157   -0.97902    0.72143

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.864452    2.342574   26.416276    ( 0.0000,  0.0000,  0.0000)
  73 N      2.899027    2.873329   25.356031    ( 0.0000,  0.0000,  0.0000)
  74 O      3.459740    5.163077   23.571270    ( 0.0000,  0.0000,  0.0000)
  75 N      2.914703    3.243817   24.278276    ( 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  22:42:12  -2.65   +inf  -620.482010    3      1      
iter:   2  22:45:29  -3.28  -3.36  -620.457225    3      1      
iter:   3  22:48:45  -3.64  -3.17  -620.467828    2      1      
iter:   4  22:52:00  -3.86  -3.72  -620.466656    3      1      
iter:   5  22:55:17  -3.92  -3.72  -620.470417    3      1      
iter:   6  22:58:33  -3.95  -3.90  -620.471826    3      1      
iter:   7  23:01:32  -4.02  -3.87  -620.468317    3      1      
iter:   8  23:04:23  -4.66  -4.08  -620.468766    3      1      
iter:   9  23:07:15  -4.79  -4.21  -620.469297    3      1      
iter:  10  23:10:07  -5.05  -4.44  -620.469502    3      1      
iter:  11  23:12:59  -5.46  -4.59  -620.469518    2      1      
iter:  12  23:15:52  -5.44  -4.59  -620.469622    3      1      
iter:  13  23:18:44  -5.81  -4.61  -620.468763    2      1      
iter:  14  23:21:36  -5.66  -4.53  -620.469497    3      1      
iter:  15  23:24:29  -6.21  -4.84  -620.469408    2      1      
iter:  16  23:27:20  -6.30  -4.91  -620.469545    2      1      
iter:  17  23:30:12  -6.40  -5.15  -620.469432    2      1      
iter:  18  23:33:14  -6.65  -5.38  -620.469418    2      1      
iter:  19  23:36:32  -6.73  -5.40  -620.469408    2      1      
iter:  20  23:39:51  -7.13  -5.45  -620.469399    2      1      
iter:  21  23:43:09  -7.24  -5.64  -620.469439    2      1      
iter:  22  23:46:27  -7.28  -5.66  -620.469399    2      1      
iter:  23  23:49:44  -7.59  -5.69  -620.469417    2      1      

Converged after 23 iterations.

Dipole moment: (-36.902405, -37.037297, -0.068470) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +673.094485
Potential:     -830.206681
External:        +0.000000
XC:            -495.327454
Entropy (-ST):   -0.463808
Local:          +32.202137
--------------------------
Free energy:   -620.701321
Extrapolated:  -620.469417

Fermi level: -6.81166

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.98779    0.18964
  0   298     -6.87568    0.14551
  0   299     -6.74110    0.07346
  0   300     -5.66960    0.00000

  1   297     -7.02681    0.39814
  1   298     -6.87958    0.29492
  1   299     -6.79827    0.20737
  1   300     -5.44173    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00050    1.96679
  1 Ti   -0.00002   -0.00022   -3.01088
  2 Ti    0.00011   -0.00091    3.26398
  3 O    -2.34849   -0.00049   -1.02435
  4 O     2.34814   -0.00051   -1.02430
  5 O    -0.00095   -0.00928    0.67399
  6 O    -0.00036   -0.00075   -1.94484
  7 Ti    0.00224    0.01508    2.33586
  8 Ti    0.00058    0.09905   -0.27170
  9 O    -0.64817    0.00240   -0.08541
 10 O     0.63969    0.00607   -0.09573
 11 O    -0.01527    0.00874   -1.24102
 12 O    -0.00665   -0.02993    0.06041
 13 Ti    0.00339    0.04099   -0.11788
 14 Ti   -0.01141   -0.01560   -0.07948
 15 O     0.00373   -0.01399    0.01778
 16 O    -0.00894   -0.02990    0.03017
 17 O     0.00077    0.01890    0.36330
 18 O     0.01130    0.05284    0.17730
 19 Ti   -0.01523   -0.02255   -0.06776
 20 Ti   -0.00417   -0.35373   -1.18156
 21 O    -0.21868    0.14737    0.22451
 22 O     0.21807    0.13290    0.22965
 23 O     0.00108    0.11721    0.02377
 24 O     0.00002    0.00063    1.96442
 25 Ti    0.00003    0.00176   -2.99563
 26 Ti    0.00014   -0.00006    3.26185
 27 O    -2.34800    0.00045   -1.02388
 28 O     2.34763    0.00049   -1.02385
 29 O    -0.00146    0.00112    0.65270
 30 O    -0.00017    0.00551   -1.94229
 31 Ti    0.00268    0.01415    2.36918
 32 Ti   -0.00049   -0.04849   -0.28815
 33 O    -0.68529   -0.00588   -0.06616
 34 O     0.67859   -0.00764   -0.07429
 35 O    -0.01758    0.01470   -1.23595
 36 O    -0.00267    0.02976    0.09819
 37 Ti    0.00444   -0.05316   -0.14608
 38 Ti    0.00121   -0.03319   -0.14811
 39 O    -0.03555    0.03468    0.02551
 40 O     0.04058    0.01808    0.02889
 41 O     0.01004    0.05506    0.22695
 42 O    -0.04022    0.02082    0.20476
 43 Ti    0.00260   -0.28671   -0.29973
 44 Ti    0.13491    1.11074    0.04144
 45 O    -0.37787    0.37237    0.45363
 46 O     0.30251    0.29543    0.39645
 47 O     0.06916   -0.04505    0.23082
 48 O     0.00001    0.00031    1.96729
 49 Ti   -0.00009   -0.00200   -2.99857
 50 Ti    0.00011    0.00164    3.26219
 51 O    -2.34823   -0.00006   -1.02390
 52 O     2.34792   -0.00004   -1.02382
 53 O    -0.00160    0.01252    0.67105
 54 O    -0.00029   -0.00060   -1.94048
 55 Ti    0.00368   -0.02326    2.35622
 56 Ti   -0.00050   -0.04794   -0.36950
 57 O    -0.69082    0.01640   -0.04647
 58 O     0.68215    0.01462   -0.05867
 59 O    -0.01283    0.03942   -1.24990
 60 O     0.00698   -0.00360    0.06749
 61 Ti   -0.02246   -0.01461   -0.12631
 62 Ti    0.00105    0.03772   -0.16721
 63 O     0.01237   -0.00461    0.01637
 64 O    -0.02041    0.00591    0.02351
 65 O     0.03728   -0.02224    0.31104
 66 O    -0.04113   -0.04414    0.25165
 67 Ti    0.29978    0.25373   -0.17935
 68 Ti   -0.27893    0.33542   -0.28069
 69 O    -0.09743   -0.45203   -0.28541
 70 O     0.19149   -0.37524   -0.24253
 71 O    -0.01337   -0.07148   -0.07303
 72 O     0.07340    0.30470    0.61307
 73 N    -0.04614   -0.67901   -0.28198
 74 O     0.15741   -0.08003   -0.51853
 75 N    -0.30885   -0.86358    0.30019

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.865415    2.341154   26.416118    ( 0.0000,  0.0000,  0.0000)
  73 N      2.899441    2.874157   25.358062    ( 0.0000,  0.0000,  0.0000)
  74 O      3.459805    5.158526   23.573673    ( 0.0000,  0.0000,  0.0000)
  75 N      2.914375    3.244767   24.279605    ( 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  00:11:25  -4.04   +inf  -620.468210    3      1      
iter:   2  00:14:41  -4.70  -4.16  -620.464086    3      1      
iter:   3  00:17:55  -5.07  -3.99  -620.467892    2      1      
iter:   4  00:21:12  -5.32  -4.31  -620.466805    2      1      
iter:   5  00:24:29  -5.34  -4.52  -620.466646    3      1      
iter:   6  00:27:45  -5.43  -4.60  -620.466824    3      1      
iter:   7  00:30:46  -5.59  -4.76  -620.466926    2      1      
iter:   8  00:33:38  -6.02  -4.79  -620.466892    2      1      
iter:   9  00:36:30  -6.28  -4.87  -620.466369    3      1      
iter:  10  00:39:22  -6.51  -4.92  -620.466745    2      1      
iter:  11  00:42:23  -6.71  -5.15  -620.466629    2      1      
iter:  12  00:45:47  -6.78  -5.28  -620.466795    2      1      
iter:  13  00:49:11  -7.12  -5.30  -620.466724    2      1      
iter:  14  00:52:35  -7.51  -5.46  -620.466711    2      1      

Converged after 14 iterations.

Dipole moment: (-36.902831, -37.038441, -0.061664) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +673.087767
Potential:     -830.197112
External:        +0.000000
XC:            -495.328847
Entropy (-ST):   -0.463362
Local:          +32.203162
--------------------------
Free energy:   -620.698392
Extrapolated:  -620.466711

Fermi level: -6.80526

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.98152    0.18968
  0   298     -6.86838    0.14506
  0   299     -6.73498    0.07360
  0   300     -5.66333    0.00000

  1   297     -7.02058    0.39821
  1   298     -6.87240    0.29415
  1   299     -6.79214    0.20767
  1   300     -5.43546    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00049    1.96679
  1 Ti   -0.00002   -0.00023   -3.01069
  2 Ti    0.00011   -0.00092    3.26436
  3 O    -2.34859   -0.00049   -1.02428
  4 O     2.34825   -0.00051   -1.02423
  5 O    -0.00095   -0.00929    0.67406
  6 O    -0.00036   -0.00076   -1.94494
  7 Ti    0.00224    0.01510    2.33602
  8 Ti    0.00057    0.09904   -0.27155
  9 O    -0.64814    0.00240   -0.08541
 10 O     0.63965    0.00608   -0.09573
 11 O    -0.01526    0.00875   -1.24105
 12 O    -0.00666   -0.02992    0.06043
 13 Ti    0.00333    0.04067   -0.11833
 14 Ti   -0.01139   -0.01560   -0.08051
 15 O     0.00382   -0.01362    0.01762
 16 O    -0.00902   -0.02957    0.03007
 17 O     0.00073    0.01902    0.36497
 18 O     0.01138    0.05312    0.17856
 19 Ti   -0.01520   -0.02403   -0.06977
 20 Ti   -0.00340   -0.35618   -1.18395
 21 O    -0.21936    0.14807    0.22458
 22 O     0.21857    0.13363    0.22981
 23 O     0.00104    0.11800    0.02456
 24 O     0.00002    0.00063    1.96442
 25 Ti    0.00003    0.00177   -2.99544
 26 Ti    0.00014   -0.00006    3.26223
 27 O    -2.34810    0.00045   -1.02382
 28 O     2.34773    0.00049   -1.02379
 29 O    -0.00146    0.00113    0.65275
 30 O    -0.00017    0.00552   -1.94239
 31 Ti    0.00269    0.01412    2.36936
 32 Ti   -0.00050   -0.04852   -0.28797
 33 O    -0.68527   -0.00589   -0.06614
 34 O     0.67857   -0.00766   -0.07427
 35 O    -0.01757    0.01466   -1.23609
 36 O    -0.00267    0.02959    0.09807
 37 Ti    0.00446   -0.05252   -0.14664
 38 Ti    0.00118   -0.03301   -0.14789
 39 O    -0.03546    0.03437    0.02538
 40 O     0.04051    0.01779    0.02875
 41 O     0.00992    0.05453    0.22645
 42 O    -0.03987    0.02025    0.20530
 43 Ti    0.00174   -0.28576   -0.30094
 44 Ti    0.13681    1.10819    0.03271
 45 O    -0.38085    0.37422    0.45438
 46 O     0.30642    0.29942    0.39890
 47 O     0.06965   -0.04609    0.23166
 48 O     0.00001    0.00031    1.96728
 49 Ti   -0.00009   -0.00200   -2.99838
 50 Ti    0.00011    0.00164    3.26257
 51 O    -2.34833   -0.00006   -1.02384
 52 O     2.34803   -0.00004   -1.02375
 53 O    -0.00160    0.01253    0.67111
 54 O    -0.00029   -0.00060   -1.94058
 55 Ti    0.00369   -0.02324    2.35636
 56 Ti   -0.00051   -0.04791   -0.36938
 57 O    -0.69079    0.01641   -0.04650
 58 O     0.68212    0.01463   -0.05870
 59 O    -0.01282    0.03944   -1.25004
 60 O     0.00697   -0.00342    0.06737
 61 Ti   -0.02238   -0.01475   -0.12632
 62 Ti    0.00107    0.03754   -0.16674
 63 O     0.01243   -0.00465    0.01615
 64 O    -0.02047    0.00585    0.02327
 65 O     0.03713   -0.02205    0.31202
 66 O    -0.04075   -0.04360    0.25204
 67 Ti    0.29774    0.25418   -0.18184
 68 Ti   -0.27709    0.33509   -0.28440
 69 O    -0.10362   -0.45618   -0.27839
 70 O     0.19639   -0.37858   -0.23599
 71 O    -0.01326   -0.07117   -0.07222
 72 O     0.07602    0.26576    0.68754
 73 N    -0.04047   -0.63411   -0.39632
 74 O     0.15628   -0.04429   -0.53569
 75 N    -0.30822   -0.87764    0.36799

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.872250    2.330418   26.415706    ( 0.0000,  0.0000,  0.0000)
  73 N      2.902079    2.881569   25.371596    ( 0.0000,  0.0000,  0.0000)
  74 O      3.460307    5.128085   23.590521    ( 0.0000,  0.0000,  0.0000)
  75 N      2.912257    3.251080   24.288841    ( 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  01:14:12  -2.38   +inf  -620.445806    4      1      
iter:   2  01:17:27  -3.05  -3.46  -620.436733    3      1      
iter:   3  01:20:45  -3.40  -3.42  -620.450726    3      1      
iter:   4  01:24:02  -3.65  -3.52  -620.443479    2      1      
iter:   5  01:27:19  -3.77  -3.71  -620.442207    3      1      
iter:   6  01:30:36  -3.88  -3.79  -620.442289    3      1      
iter:   7  01:33:50  -3.98  -3.97  -620.443223    2      1      
iter:   8  01:37:05  -4.31  -4.00  -620.443225    2      1      
iter:   9  01:39:56  -4.59  -4.06  -620.439646    3      1      
iter:  10  01:42:47  -4.79  -4.10  -620.441968    3      1      
iter:  11  01:45:39  -4.97  -4.37  -620.441864    2      1      
iter:  12  01:48:31  -5.10  -4.49  -620.442769    2      1      
iter:  13  01:51:38  -5.24  -4.46  -620.442076    3      1      
iter:  14  01:55:00  -5.52  -4.70  -620.442064    2      1      
iter:  15  01:58:23  -5.68  -4.71  -620.442003    2      1      
iter:  16  02:01:46  -5.85  -4.77  -620.442025    2      1      
iter:  17  02:05:08  -6.04  -5.03  -620.441839    2      1      
iter:  18  02:08:26  -6.30  -5.11  -620.441904    2      1      
iter:  19  02:11:45  -6.42  -5.20  -620.441912    2      1      
iter:  20  02:15:03  -6.35  -5.27  -620.441902    2      1      
iter:  21  02:18:22  -6.53  -5.35  -620.441939    2      1      
iter:  22  02:21:40  -6.82  -5.35  -620.441869    2      1      
iter:  23  02:24:53  -6.82  -5.63  -620.441897    2      1      
iter:  24  02:28:05  -7.13  -5.69  -620.441904    2      1      
iter:  25  02:31:19  -7.32  -5.65  -620.441900    2      1      
iter:  26  02:34:31  -7.37  -5.66  -620.441913    2      1      
iter:  27  02:37:44  -7.53  -5.61  -620.441926    2      1      

Converged after 27 iterations.

Dipole moment: (-36.905589, -37.043968, -0.018958) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +672.882871
Potential:     -829.997518
External:        +0.000000
XC:            -495.299946
Entropy (-ST):   -0.460676
Local:          +32.203005
--------------------------
Free energy:   -620.672264
Extrapolated:  -620.441926

Fermi level: -6.76549

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.94228    0.18982
  0   298     -6.82266    0.14204
  0   299     -6.69732    0.07464
  0   300     -5.62400    0.00000

  1   297     -6.98206    0.39873
  1   298     -6.82765    0.28915
  1   299     -6.75432    0.20983
  1   300     -5.39612    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00050    1.96642
  1 Ti   -0.00002   -0.00025   -3.01069
  2 Ti    0.00011   -0.00091    3.26577
  3 O    -2.34894   -0.00049   -1.02455
  4 O     2.34859   -0.00051   -1.02450
  5 O    -0.00095   -0.00929    0.67420
  6 O    -0.00036   -0.00077   -1.94519
  7 Ti    0.00225    0.01519    2.33635
  8 Ti    0.00055    0.09904   -0.27164
  9 O    -0.64811    0.00240   -0.08543
 10 O     0.63963    0.00608   -0.09576
 11 O    -0.01528    0.00881   -1.24121
 12 O    -0.00665   -0.03029    0.06130
 13 Ti    0.00297    0.03774   -0.12141
 14 Ti   -0.01125   -0.01590   -0.08692
 15 O     0.00454   -0.01152    0.01753
 16 O    -0.00968   -0.02775    0.03033
 17 O     0.00047    0.02004    0.37784
 18 O     0.01175    0.05521    0.18926
 19 Ti   -0.01494   -0.03408   -0.08274
 20 Ti    0.00174   -0.37968   -1.20195
 21 O    -0.22444    0.15203    0.22783
 22 O     0.22248    0.13821    0.23366
 23 O     0.00154    0.12376    0.02963
 24 O     0.00002    0.00062    1.96401
 25 Ti    0.00003    0.00183   -2.99543
 26 Ti    0.00014   -0.00006    3.26363
 27 O    -2.34845    0.00044   -1.02409
 28 O     2.34809    0.00048   -1.02406
 29 O    -0.00145    0.00113    0.65281
 30 O    -0.00017    0.00554   -1.94267
 31 Ti    0.00269    0.01414    2.36979
 32 Ti   -0.00053   -0.04855   -0.28768
 33 O    -0.68527   -0.00589   -0.06617
 34 O     0.67857   -0.00767   -0.07431
 35 O    -0.01756    0.01459   -1.23670
 36 O    -0.00268    0.02891    0.09825
 37 Ti    0.00464   -0.04762   -0.15025
 38 Ti    0.00083   -0.03097   -0.14613
 39 O    -0.03490    0.03264    0.02562
 40 O     0.04013    0.01619    0.02898
 41 O     0.00919    0.05154    0.22571
 42 O    -0.03785    0.01698    0.21183
 43 Ti   -0.00421   -0.28017   -0.31096
 44 Ti    0.15367    1.10337   -0.02238
 45 O    -0.39942    0.38970    0.46056
 46 O     0.33085    0.32769    0.41636
 47 O     0.07209   -0.05087    0.23539
 48 O     0.00001    0.00031    1.96689
 49 Ti   -0.00009   -0.00205   -2.99834
 50 Ti    0.00011    0.00164    3.26396
 51 O    -2.34869   -0.00005   -1.02411
 52 O     2.34838   -0.00003   -1.02403
 53 O    -0.00159    0.01254    0.67120
 54 O    -0.00029   -0.00060   -1.94084
 55 Ti    0.00370   -0.02335    2.35683
 56 Ti   -0.00054   -0.04790   -0.36923
 57 O    -0.69073    0.01643   -0.04654
 58 O     0.68207    0.01465   -0.05875
 59 O    -0.01283    0.03948   -1.25054
 60 O     0.00697   -0.00247    0.06767
 61 Ti   -0.02172   -0.01535   -0.12597
 62 Ti    0.00107    0.03589   -0.16265
 63 O     0.01312   -0.00496    0.01578
 64 O    -0.02122    0.00536    0.02280
 65 O     0.03618   -0.02140    0.31907
 66 O    -0.03849   -0.04035    0.25610
 67 Ti    0.28246    0.25696   -0.19705
 68 Ti   -0.26369    0.33414   -0.30465
 69 O    -0.14998   -0.48799   -0.22621
 70 O     0.23491   -0.40579   -0.18786
 71 O    -0.01290   -0.07083   -0.06901
 72 O     0.07585    0.14086    1.03997
 73 N    -0.01318   -0.45347   -1.04172
 74 O     0.16624    0.05938   -0.61033
 75 N    -0.34853   -0.96962    0.62426

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.867803    2.337417   26.415966    ( 0.0000,  0.0000,  0.0000)
  73 N      2.900638    2.876401   25.363107    ( 0.0000,  0.0000,  0.0000)
  74 O      3.459963    5.147772   23.579181    ( 0.0000,  0.0000,  0.0000)
  75 N      2.913523    3.247441   24.282634    ( 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  03:13:39  -2.73   +inf  -620.453355    3      1      
iter:   2  03:17:03  -3.39  -3.57  -620.470898    3      1      
iter:   3  03:20:26  -3.75  -3.42  -620.454830    3      1      
iter:   4  03:23:48  -3.99  -3.73  -620.458434    2      1      
iter:   5  03:27:11  -4.10  -3.90  -620.458219    3      1      
iter:   6  03:30:32  -4.23  -3.99  -620.458085    3      1      
iter:   7  03:33:46  -4.32  -4.18  -620.457327    3      1      
iter:   8  03:37:02  -4.71  -4.17  -620.458493    3      1      
iter:   9  03:40:18  -4.95  -4.46  -620.458723    2      1      
iter:  10  03:43:34  -5.10  -4.50  -620.458424    2      1      
iter:  11  03:46:51  -5.34  -4.59  -620.458731    2      1      
iter:  12  03:50:08  -5.48  -4.61  -620.458269    2      1      
iter:  13  03:53:08  -5.86  -4.80  -620.458214    2      1      
iter:  14  03:56:00  -5.97  -4.84  -620.458511    2      1      
iter:  15  03:58:52  -6.14  -4.99  -620.458331    2      1      
iter:  16  04:01:43  -6.39  -5.02  -620.458410    2      1      
iter:  17  04:04:35  -6.59  -5.09  -620.458372    2      1      
iter:  18  04:07:54  -6.76  -5.36  -620.458351    2      1      
iter:  19  04:11:15  -7.08  -5.45  -620.458407    2      1      
iter:  20  04:14:33  -7.10  -5.64  -620.458386    2      1      
iter:  21  04:17:52  -7.24  -5.74  -620.458400    2      1      
iter:  22  04:21:11  -7.46  -5.81  -620.458386    1      1      

Converged after 22 iterations.

Dipole moment: (-36.903672, -37.040725, -0.045414) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +672.994836
Potential:     -830.110303
External:        +0.000000
XC:            -495.314501
Entropy (-ST):   -0.462506
Local:          +32.202835
--------------------------
Free energy:   -620.689639
Extrapolated:  -620.458386

Fermi level: -6.79019

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.96658    0.18971
  0   298     -6.85133    0.14406
  0   299     -6.72057    0.07393
  0   300     -5.64838    0.00000

  1   297     -7.00587    0.39836
  1   298     -6.85562    0.29244
  1   299     -6.77774    0.20841
  1   300     -5.42050    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00050    1.96640
  1 Ti   -0.00002   -0.00024   -3.01086
  2 Ti    0.00011   -0.00092    3.26476
  3 O    -2.34871   -0.00049   -1.02446
  4 O     2.34836   -0.00051   -1.02441
  5 O    -0.00095   -0.00929    0.67403
  6 O    -0.00036   -0.00076   -1.94500
  7 Ti    0.00225    0.01504    2.33622
  8 Ti    0.00056    0.09902   -0.27140
  9 O    -0.64810    0.00240   -0.08538
 10 O     0.63961    0.00608   -0.09570
 11 O    -0.01526    0.00878   -1.24107
 12 O    -0.00665   -0.03004    0.06063
 13 Ti    0.00318    0.03982   -0.11909
 14 Ti   -0.01133   -0.01564   -0.08229
 15 O     0.00405   -0.01287    0.01752
 16 O    -0.00923   -0.02890    0.03008
 17 O     0.00064    0.01932    0.36890
 18 O     0.01150    0.05372    0.18195
 19 Ti   -0.01503   -0.02714   -0.07389
 20 Ti   -0.00161   -0.36358   -1.18987
 21 O    -0.22089    0.14939    0.22560
 22 O     0.21972    0.13509    0.23102
 23 O     0.00117    0.11970    0.02645
 24 O     0.00002    0.00062    1.96401
 25 Ti    0.00003    0.00180   -2.99563
 26 Ti    0.00014   -0.00004    3.26263
 27 O    -2.34821    0.00044   -1.02401
 28 O     2.34785    0.00049   -1.02398
 29 O    -0.00145    0.00113    0.65270
 30 O    -0.00017    0.00552   -1.94246
 31 Ti    0.00269    0.01415    2.36958
 32 Ti   -0.00051   -0.04852   -0.28771
 33 O    -0.68524   -0.00589   -0.06612
 34 O     0.67854   -0.00766   -0.07426
 35 O    -0.01756    0.01463   -1.23626
 36 O    -0.00268    0.02934    0.09798
 37 Ti    0.00450   -0.05083   -0.14750
 38 Ti    0.00111   -0.03250   -0.14690
 39 O    -0.03529    0.03377    0.02542
 40 O     0.04040    0.01722    0.02878
 41 O     0.00963    0.05347    0.22573
 42 O    -0.03915    0.01911    0.20711
 43 Ti   -0.00026   -0.28393   -0.30407
 44 Ti    0.14133    1.10267    0.00531
 45 O    -0.38650    0.37854    0.45615
 46 O     0.31412    0.30813    0.40460
 47 O     0.07050   -0.04762    0.23313
 48 O     0.00001    0.00032    1.96689
 49 Ti   -0.00009   -0.00202   -2.99853
 50 Ti    0.00011    0.00163    3.26298
 51 O    -2.34845   -0.00006   -1.02402
 52 O     2.34815   -0.00004   -1.02394
 53 O    -0.00160    0.01253    0.67108
 54 O    -0.00029   -0.00059   -1.94063
 55 Ti    0.00370   -0.02322    2.35659
 56 Ti   -0.00052   -0.04790   -0.36917
 57 O    -0.69074    0.01642   -0.04649
 58 O     0.68206    0.01464   -0.05869
 59 O    -0.01281    0.03946   -1.25015
 60 O     0.00697   -0.00309    0.06731
 61 Ti   -0.02224   -0.01511   -0.12587
 62 Ti    0.00112    0.03707   -0.16533
 63 O     0.01268   -0.00476    0.01596
 64 O    -0.02072    0.00568    0.02305
 65 O     0.03676   -0.02175    0.31417
 66 O    -0.03994   -0.04241    0.25305
 67 Ti    0.29285    0.25490   -0.18680
 68 Ti   -0.27274    0.33397   -0.29136
 69 O    -0.11862   -0.46589   -0.26202
 70 O     0.20902   -0.38713   -0.22003
 71 O    -0.01307   -0.07088   -0.07060
 72 O     0.08272    0.18842    0.83846
 73 N    -0.02806   -0.52133   -0.69537
 74 O     0.16173    0.05290   -0.54508
 75 N    -0.33238   -0.93935    0.53789

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.869460    2.334651   26.415788    ( 0.0000,  0.0000,  0.0000)
  73 N      2.901868    2.878077   25.366691    ( 0.0000,  0.0000,  0.0000)
  74 O      3.460081    5.142132   23.582891    ( 0.0000,  0.0000,  0.0000)
  75 N      2.912567    3.249268   24.284577    ( 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  04:42:57  -3.64   +inf  -620.447649    3      1      
iter:   2  04:46:13  -4.21  -3.74  -620.464595    3      1      
iter:   3  04:49:29  -4.61  -3.54  -620.453434    3      1      
iter:   4  04:52:45  -4.84  -4.15  -620.452399    2      1      
iter:   5  04:56:02  -4.91  -4.30  -620.453042    3      1      
iter:   6  04:59:01  -5.00  -4.26  -620.452066    2      1      
iter:   7  05:01:53  -5.27  -4.51  -620.452068    2      1      
iter:   8  05:04:44  -5.55  -4.62  -620.451910    2      1      
iter:   9  05:07:36  -5.82  -4.72  -620.451834    3      1      
iter:  10  05:10:27  -6.25  -4.88  -620.451959    2      1      
iter:  11  05:13:19  -6.48  -4.95  -620.451828    2      1      
iter:  12  05:16:11  -6.67  -5.03  -620.452107    2      1      
iter:  13  05:19:02  -6.56  -5.06  -620.451879    2      1      
iter:  14  05:21:54  -7.01  -5.35  -620.451925    2      1      
iter:  15  05:24:45  -6.93  -5.41  -620.451966    2      1      
iter:  16  05:27:36  -7.25  -5.43  -620.451935    2      1      
iter:  17  05:30:27  -7.54  -5.62  -620.451903    2      1      

Converged after 17 iterations.

Dipole moment: (-36.904247, -37.042844, -0.033774) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +672.865197
Potential:     -829.999361
External:        +0.000000
XC:            -495.289944
Entropy (-ST):   -0.461893
Local:          +32.203152
--------------------------
Free energy:   -620.682850
Extrapolated:  -620.451903

Fermi level: -6.77940

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.95590    0.18974
  0   298     -6.83919    0.14337
  0   299     -6.71031    0.07418
  0   300     -5.63771    0.00000

  1   297     -6.99542    0.39850
  1   298     -6.84374    0.29134
  1   299     -6.76740    0.20890
  1   300     -5.40983    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00050    1.96614
  1 Ti   -0.00002   -0.00024   -3.01081
  2 Ti    0.00011   -0.00091    3.26513
  3 O    -2.34878   -0.00049   -1.02454
  4 O     2.34844   -0.00051   -1.02449
  5 O    -0.00095   -0.00929    0.67406
  6 O    -0.00036   -0.00076   -1.94509
  7 Ti    0.00225    0.01512    2.33628
  8 Ti    0.00056    0.09905   -0.27153
  9 O    -0.64811    0.00240   -0.08542
 10 O     0.63963    0.00608   -0.09575
 11 O    -0.01527    0.00879   -1.24111
 12 O    -0.00665   -0.03013    0.06096
 13 Ti    0.00313    0.03902   -0.11995
 14 Ti   -0.01131   -0.01576   -0.08394
 15 O     0.00423   -0.01245    0.01761
 16 O    -0.00940   -0.02855    0.03024
 17 O     0.00058    0.01959    0.37241
 18 O     0.01158    0.05432    0.18472
 19 Ti   -0.01502   -0.02961   -0.07758
 20 Ti   -0.00051   -0.36927   -1.19470
 21 O    -0.22209    0.15034    0.22602
 22 O     0.22069    0.13618    0.23153
 23 O     0.00111    0.12116    0.02743
 24 O     0.00002    0.00062    1.96374
 25 Ti    0.00003    0.00181   -2.99555
 26 Ti    0.00014   -0.00005    3.26300
 27 O    -2.34830    0.00044   -1.02408
 28 O     2.34793    0.00049   -1.02405
 29 O    -0.00145    0.00113    0.65271
 30 O    -0.00017    0.00552   -1.94255
 31 Ti    0.00269    0.01417    2.36968
 32 Ti   -0.00052   -0.04853   -0.28774
 33 O    -0.68526   -0.00588   -0.06615
 34 O     0.67856   -0.00766   -0.07429
 35 O    -0.01756    0.01462   -1.23638
 36 O    -0.00268    0.02921    0.09821
 37 Ti    0.00455   -0.04972   -0.14852
 38 Ti    0.00101   -0.03187   -0.14680
 39 O    -0.03514    0.03340    0.02554
 40 O     0.04029    0.01689    0.02890
 41 O     0.00949    0.05282    0.22624
 42 O    -0.03872    0.01839    0.20899
 43 Ti   -0.00151   -0.28266   -0.30683
 44 Ti    0.14558    1.10475    0.00016
 45 O    -0.39151    0.38319    0.45790
 46 O     0.32047    0.31569    0.40866
 47 O     0.07101   -0.04888    0.23394
 48 O     0.00001    0.00032    1.96662
 49 Ti   -0.00009   -0.00203   -2.99846
 50 Ti    0.00011    0.00163    3.26334
 51 O    -2.34853   -0.00006   -1.02410
 52 O     2.34823   -0.00004   -1.02401
 53 O    -0.00160    0.01253    0.67109
 54 O    -0.00029   -0.00060   -1.94073
 55 Ti    0.00370   -0.02332    2.35671
 56 Ti   -0.00053   -0.04792   -0.36922
 57 O    -0.69075    0.01642   -0.04651
 58 O     0.68208    0.01464   -0.05871
 59 O    -0.01282    0.03946   -1.25026
 60 O     0.00697   -0.00290    0.06757
 61 Ti   -0.02206   -0.01511   -0.12603
 62 Ti    0.00109    0.03661   -0.16444
 63 O     0.01283   -0.00481    0.01597
 64 O    -0.02090    0.00559    0.02302
 65 O     0.03660   -0.02162    0.31622
 66 O    -0.03949   -0.04178    0.25445
 67 Ti    0.28975    0.25572   -0.19094
 68 Ti   -0.26996    0.33465   -0.29684
 69 O    -0.12874   -0.47360   -0.25122
 70 O     0.21733   -0.39383   -0.21043
 71 O    -0.01300   -0.07080   -0.07016
 72 O     0.08601    0.14710    0.94562
 73 N    -0.03093   -0.44957   -0.94930
 74 O     0.15959    0.03662   -0.55268
 75 N    -0.33343   -0.98034    0.67535

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.876088    2.323558   26.415050    ( 0.0000,  0.0000,  0.0000)
  73 N      2.906746    2.884949   25.380518    ( 0.0000,  0.0000,  0.0000)
  74 O      3.460487    5.119717   23.597753    ( 0.0000,  0.0000,  0.0000)
  75 N      2.908810    3.256682   24.292314    ( 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  05:45:19  -2.44   +inf  -620.408922    4      1      
iter:   2  05:48:45  -3.02  -3.15  -620.491669    3      1      
iter:   3  05:52:10  -3.44  -2.98  -620.431480    3      1      
iter:   4  05:55:35  -3.69  -3.47  -620.423865    3      1      
iter:   5  05:59:00  -3.83  -3.65  -620.421145    3      1      
iter:   6  06:02:19  -3.86  -3.73  -620.426836    3      1      
iter:   7  06:05:35  -3.96  -3.63  -620.422607    3      1      
iter:   8  06:08:50  -4.38  -3.96  -620.421104    2      1      
iter:   9  06:12:06  -4.68  -4.10  -620.421618    2      1      
iter:  10  06:15:23  -4.79  -4.20  -620.421218    2      1      
iter:  11  06:18:37  -5.04  -4.35  -620.420477    2      1      
iter:  12  06:21:29  -5.37  -4.44  -620.420467    2      1      
iter:  13  06:24:21  -5.39  -4.44  -620.420988    2      1      
iter:  14  06:27:13  -5.56  -4.46  -620.421025    2      1      
iter:  15  06:30:04  -5.63  -4.47  -620.420203    2      1      
iter:  16  06:32:56  -5.75  -4.34  -620.420093    2      1      
iter:  17  06:35:49  -5.91  -4.29  -620.420533    2      1      
iter:  18  06:39:07  -5.58  -4.50  -620.420788    2      1      
iter:  19  06:42:25  -5.76  -4.82  -620.421161    2      1      
iter:  20  06:45:42  -6.29  -4.83  -620.420787    2      1      
iter:  21  06:49:01  -6.43  -4.99  -620.420796    2      1      
iter:  22  06:52:19  -6.39  -5.03  -620.420858    2      1      
iter:  23  06:55:38  -6.66  -5.23  -620.420703    2      1      
iter:  24  06:58:47  -6.81  -5.20  -620.420846    2      1      
iter:  25  07:01:54  -6.88  -5.34  -620.420852    2      1      
iter:  26  07:05:02  -7.14  -5.37  -620.420823    2      1      
iter:  27  07:08:09  -7.13  -5.61  -620.420809    2      1      
iter:  28  07:11:15  -7.44  -5.72  -620.420827    2      1      

Converged after 28 iterations.

Dipole moment: (-36.906278, -37.050046, 0.011128) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +672.294285
Potential:     -829.504180
External:        +0.000000
XC:            -495.183705
Entropy (-ST):   -0.459106
Local:          +32.202325
--------------------------
Free energy:   -620.650380
Extrapolated:  -620.420827

Fermi level: -6.73754

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.91466    0.18991
  0   298     -6.79160    0.14043
  0   299     -6.67074    0.07532
  0   300     -5.59632    0.00000

  1   297     -6.95508    0.39912
  1   298     -6.79738    0.28679
  1   299     -6.72736    0.21092
  1   300     -5.36844    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00050    1.96586
  1 Ti   -0.00002   -0.00026   -3.01087
  2 Ti    0.00011   -0.00091    3.26663
  3 O    -2.34919   -0.00049   -1.02476
  4 O     2.34885   -0.00051   -1.02471
  5 O    -0.00094   -0.00929    0.67437
  6 O    -0.00036   -0.00077   -1.94536
  7 Ti    0.00225    0.01513    2.33669
  8 Ti    0.00054    0.09899   -0.27218
  9 O    -0.64823    0.00240   -0.08536
 10 O     0.63974    0.00607   -0.09569
 11 O    -0.01528    0.00885   -1.24122
 12 O    -0.00666   -0.03055    0.06268
 13 Ti    0.00282    0.03655   -0.12474
 14 Ti   -0.01120   -0.01601   -0.09132
 15 O     0.00490   -0.01066    0.01781
 16 O    -0.01001   -0.02697    0.03071
 17 O     0.00034    0.02080    0.38699
 18 O     0.01191    0.05669    0.19670
 19 Ti   -0.01467   -0.03859   -0.09083
 20 Ti    0.00378   -0.39531   -1.21377
 21 O    -0.22755    0.15404    0.22924
 22 O     0.22523    0.14036    0.23520
 23 O     0.00145    0.12753    0.03277
 24 O     0.00002    0.00062    1.96345
 25 Ti    0.00003    0.00186   -2.99562
 26 Ti    0.00014   -0.00004    3.26449
 27 O    -2.34871    0.00044   -1.02431
 28 O     2.34834    0.00048   -1.02428
 29 O    -0.00145    0.00113    0.65299
 30 O    -0.00017    0.00553   -1.94283
 31 Ti    0.00269    0.01420    2.37012
 32 Ti   -0.00054   -0.04854   -0.28823
 33 O    -0.68540   -0.00588   -0.06610
 34 O     0.67870   -0.00766   -0.07425
 35 O    -0.01755    0.01455   -1.23686
 36 O    -0.00270    0.02864    0.09967
 37 Ti    0.00470   -0.04570   -0.15418
 38 Ti    0.00076   -0.03023   -0.14774
 39 O    -0.03451    0.03192    0.02599
 40 O     0.03982    0.01550    0.02931
 41 O     0.00883    0.05019    0.22842
 42 O    -0.03703    0.01563    0.21766
 43 Ti   -0.00642   -0.27923   -0.31732
 44 Ti    0.16214    1.11403   -0.02420
 45 O    -0.41055    0.40216    0.46651
 46 O     0.34475    0.34549    0.42654
 47 O     0.07276   -0.05339    0.23863
 48 O     0.00001    0.00032    1.96634
 49 Ti   -0.00008   -0.00206   -2.99851
 50 Ti    0.00011    0.00163    3.26483
 51 O    -2.34895   -0.00005   -1.02432
 52 O     2.34864   -0.00003   -1.02424
 53 O    -0.00159    0.01254    0.67135
 54 O    -0.00029   -0.00060   -1.94099
 55 Ti    0.00371   -0.02335    2.35722
 56 Ti   -0.00055   -0.04787   -0.36970
 57 O    -0.69084    0.01643   -0.04647
 58 O     0.68218    0.01465   -0.05868
 59 O    -0.01282    0.03950   -1.25066
 60 O     0.00696   -0.00204    0.06878
 61 Ti   -0.02154   -0.01549   -0.12837
 62 Ti    0.00113    0.03543   -0.16330
 63 O     0.01350   -0.00513    0.01583
 64 O    -0.02161    0.00511    0.02277
 65 O     0.03576   -0.02118    0.32549
 66 O    -0.03760   -0.03936    0.26063
 67 Ti    0.27777    0.25927   -0.20580
 68 Ti   -0.25923    0.33885   -0.31707
 69 O    -0.17055   -0.50568   -0.20639
 70 O     0.25164   -0.42222   -0.17020
 71 O    -0.01250   -0.07131   -0.06707
 72 O     0.07957    0.04807    1.30225
 73 N    -0.01602   -0.14201   -1.79953
 74 O     0.16530    0.07296   -0.65966
 75 N    -0.32473   -1.11135    1.12178

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.871422    2.330872   26.415614    ( 0.0000,  0.0000,  0.0000)
  73 N      2.903931    2.880744   25.370266    ( 0.0000,  0.0000,  0.0000)
  74 O      3.460119    5.137724   23.586925    ( 0.0000,  0.0000,  0.0000)
  75 N      2.911307    3.252047   24.287430    ( 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  07:19:14  -2.72   +inf  -620.461586    4      1      
iter:   2  07:22:30  -3.30  -3.29  -620.432087    3      1      
iter:   3  07:25:46  -3.68  -3.08  -620.442502    2      1      
iter:   4  07:29:03  -3.95  -3.71  -620.441186    3      1      
iter:   5  07:32:08  -4.01  -3.69  -620.443609    2      1      
iter:   6  07:34:59  -4.06  -3.88  -620.447656    3      1      
iter:   7  07:37:51  -4.06  -3.82  -620.444109    3      1      
iter:   8  07:40:43  -4.73  -4.17  -620.443590    2      1      
iter:   9  07:43:55  -4.82  -4.20  -620.443485    3      1      
iter:  10  07:47:17  -5.05  -4.36  -620.444453    2      1      
iter:  11  07:50:40  -5.47  -4.54  -620.444194    2      1      
iter:  12  07:54:03  -5.64  -4.58  -620.444241    2      1      
iter:  13  07:57:25  -5.72  -4.59  -620.444011    2      1      
iter:  14  08:00:46  -5.95  -4.62  -620.444233    2      1      
iter:  15  08:04:05  -5.86  -4.80  -620.444353    2      1      
iter:  16  08:07:24  -6.16  -4.87  -620.444164    2      1      
iter:  17  08:10:43  -6.34  -5.01  -620.444226    2      1      
iter:  18  08:14:01  -6.36  -5.10  -620.444178    2      1      
iter:  19  08:17:14  -6.76  -5.18  -620.444207    2      1      
iter:  20  08:20:27  -6.76  -5.23  -620.444167    2      1      
iter:  21  08:23:39  -7.06  -5.31  -620.444161    2      1      
iter:  22  08:26:52  -7.20  -5.48  -620.444105    2      1      
iter:  23  08:30:06  -7.23  -5.61  -620.444113    2      1      
iter:  24  08:33:19  -7.51  -5.71  -620.444123    2      1      

Converged after 24 iterations.

Dipole moment: (-36.904483, -37.043775, -0.024999) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +672.686468
Potential:     -829.847122
External:        +0.000000
XC:            -495.255785
Entropy (-ST):   -0.461157
Local:          +32.202895
--------------------------
Free energy:   -620.674701
Extrapolated:  -620.444123

Fermi level: -6.77119

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.94784    0.18978
  0   298     -6.82946    0.14260
  0   299     -6.70274    0.07450
  0   300     -5.62961    0.00000

  1   297     -6.98764    0.39867
  1   298     -6.83433    0.29014
  1   299     -6.75971    0.20948
  1   300     -5.40174    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00050    1.96608
  1 Ti   -0.00002   -0.00024   -3.01104
  2 Ti    0.00011   -0.00091    3.26546
  3 O    -2.34883   -0.00049   -1.02458
  4 O     2.34848   -0.00051   -1.02453
  5 O    -0.00095   -0.00929    0.67418
  6 O    -0.00036   -0.00076   -1.94513
  7 Ti    0.00225    0.01512    2.33640
  8 Ti    0.00055    0.09904   -0.27181
  9 O    -0.64815    0.00241   -0.08537
 10 O     0.63967    0.00608   -0.09569
 11 O    -0.01527    0.00881   -1.24115
 12 O    -0.00666   -0.03023    0.06147
 13 Ti    0.00305    0.03839   -0.12162
 14 Ti   -0.01128   -0.01583   -0.08619
 15 O     0.00440   -0.01202    0.01766
 16 O    -0.00954   -0.02815    0.03033
 17 O     0.00052    0.01997    0.37649
 18 O     0.01165    0.05500    0.18789
 19 Ti   -0.01490   -0.03210   -0.07994
 20 Ti    0.00047   -0.37759   -1.19964
 21 O    -0.22378    0.15138    0.22718
 22 O     0.22218    0.13735    0.23281
 23 O     0.00135    0.12320    0.02913
 24 O     0.00002    0.00062    1.96369
 25 Ti    0.00003    0.00182   -2.99579
 26 Ti    0.00014   -0.00005    3.26332
 27 O    -2.34834    0.00044   -1.02412
 28 O     2.34797    0.00049   -1.02409
 29 O    -0.00145    0.00113    0.65284
 30 O    -0.00017    0.00552   -1.94260
 31 Ti    0.00269    0.01417    2.36981
 32 Ti   -0.00052   -0.04854   -0.28801
 33 O    -0.68531   -0.00588   -0.06609
 34 O     0.67861   -0.00766   -0.07423
 35 O    -0.01756    0.01461   -1.23651
 36 O    -0.00269    0.02907    0.09873
 37 Ti    0.00459   -0.04878   -0.15054
 38 Ti    0.00095   -0.03150   -0.14751
 39 O    -0.03495    0.03307    0.02564
 40 O     0.04014    0.01657    0.02898
 41 O     0.00935    0.05224    0.22736
 42 O    -0.03838    0.01772    0.21151
 43 Ti   -0.00263   -0.28218   -0.30883
 44 Ti    0.15120    1.11488    0.00698
 45 O    -0.39688    0.38896    0.46138
 46 O     0.32722    0.32384    0.41449
 47 O     0.07129   -0.05004    0.23532
 48 O     0.00001    0.00032    1.96657
 49 Ti   -0.00009   -0.00204   -2.99870
 50 Ti    0.00011    0.00163    3.26366
 51 O    -2.34857   -0.00006   -1.02414
 52 O     2.34827   -0.00003   -1.02405
 53 O    -0.00159    0.01253    0.67120
 54 O    -0.00029   -0.00060   -1.94077
 55 Ti    0.00370   -0.02331    2.35685
 56 Ti   -0.00053   -0.04790   -0.36948
 57 O    -0.69079    0.01641   -0.04646
 58 O     0.68212    0.01464   -0.05866
 59 O    -0.01282    0.03947   -1.25037
 60 O     0.00696   -0.00269    0.06794
 61 Ti   -0.02194   -0.01513   -0.12714
 62 Ti    0.00111    0.03637   -0.16464
 63 O     0.01303   -0.00492    0.01593
 64 O    -0.02110    0.00544    0.02297
 65 O     0.03639   -0.02159    0.31884
 66 O    -0.03910   -0.04124    0.25618
 67 Ti    0.28684    0.25700   -0.19361
 68 Ti   -0.26738    0.33627   -0.30077
 69 O    -0.14025   -0.48285   -0.23906
 70 O     0.22690   -0.40219   -0.20017
 71 O    -0.01286   -0.07125   -0.06940
 72 O     0.09171    0.15956    0.98270
 73 N    -0.04595   -0.44188   -1.06419
 74 O     0.16196    0.01865   -0.58766
 75 N    -0.33560   -0.99139    0.70229

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.872277    2.329544   26.415556    ( 0.0000,  0.0000,  0.0000)
  73 N      2.904631    2.881737   25.371581    ( 0.0000,  0.0000,  0.0000)
  74 O      3.460154    5.136339   23.588048    ( 0.0000,  0.0000,  0.0000)
  75 N      2.910805    3.253493   24.287993    ( 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  08:43:57  -4.36   +inf  -620.435769    3      1      
iter:   2  08:47:05  -4.61  -3.71  -620.456139    2      1      
iter:   3  08:50:27  -5.10  -3.47  -620.441225    3      1      
iter:   4  08:53:51  -5.51  -4.42  -620.441360    2      1      
iter:   5  08:57:13  -5.52  -4.42  -620.440563    3      1      
iter:   6  09:00:36  -5.68  -4.74  -620.440880    2      1      
iter:   7  09:04:00  -5.93  -4.78  -620.440804    2      1      
iter:   8  09:07:22  -6.27  -4.86  -620.440891    2      1      
iter:   9  09:10:41  -6.41  -4.87  -620.440521    2      1      
iter:  10  09:14:00  -6.81  -5.10  -620.440629    2      1      
iter:  11  09:17:18  -7.03  -5.19  -620.440720    2      1      
iter:  12  09:20:37  -7.11  -5.24  -620.440619    2      1      
iter:  13  09:23:55  -7.51  -5.55  -620.440660    2      1      

Converged after 13 iterations.

Dipole moment: (-36.904558, -37.044298, -0.020845) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +672.566904
Potential:     -829.749896
External:        +0.000000
XC:            -495.230325
Entropy (-ST):   -0.460826
Local:          +32.203070
--------------------------
Free energy:   -620.671073
Extrapolated:  -620.440660

Fermi level: -6.76728

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.94403    0.18981
  0   298     -6.82497    0.14230
  0   299     -6.69907    0.07462
  0   300     -5.62582    0.00000

  1   297     -6.98391    0.39875
  1   298     -6.82998    0.28969
  1   299     -6.75597    0.20968
  1   300     -5.39794    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00050    1.96624
  1 Ti   -0.00002   -0.00025   -3.01084
  2 Ti    0.00011   -0.00091    3.26562
  3 O    -2.34893   -0.00050   -1.02453
  4 O     2.34858   -0.00051   -1.02448
  5 O    -0.00095   -0.00929    0.67431
  6 O    -0.00036   -0.00077   -1.94519
  7 Ti    0.00225    0.01509    2.33659
  8 Ti    0.00055    0.09904   -0.27175
  9 O    -0.64818    0.00240   -0.08537
 10 O     0.63970    0.00607   -0.09570
 11 O    -0.01527    0.00881   -1.24118
 12 O    -0.00666   -0.03025    0.06169
 13 Ti    0.00303    0.03816   -0.12201
 14 Ti   -0.01128   -0.01585   -0.08669
 15 O     0.00446   -0.01187    0.01766
 16 O    -0.00960   -0.02802    0.03036
 17 O     0.00049    0.02016    0.37827
 18 O     0.01168    0.05533    0.18921
 19 Ti   -0.01487   -0.03284   -0.08172
 20 Ti    0.00081   -0.38007   -1.20192
 21 O    -0.22441    0.15180    0.22720
 22 O     0.22275    0.13776    0.23282
 23 O     0.00130    0.12396    0.02937
 24 O     0.00002    0.00062    1.96385
 25 Ti    0.00003    0.00183   -2.99559
 26 Ti    0.00014   -0.00005    3.26349
 27 O    -2.34844    0.00044   -1.02408
 28 O     2.34807    0.00048   -1.02405
 29 O    -0.00145    0.00113    0.65297
 30 O    -0.00017    0.00553   -1.94265
 31 Ti    0.00269    0.01420    2.37000
 32 Ti   -0.00053   -0.04853   -0.28795
 33 O    -0.68535   -0.00587   -0.06609
 34 O     0.67865   -0.00765   -0.07423
 35 O    -0.01756    0.01461   -1.23656
 36 O    -0.00270    0.02902    0.09894
 37 Ti    0.00459   -0.04844   -0.15094
 38 Ti    0.00096   -0.03145   -0.14769
 39 O    -0.03485    0.03294    0.02570
 40 O     0.04006    0.01644    0.02903
 41 O     0.00926    0.05194    0.22792
 42 O    -0.03819    0.01736    0.21247
 43 Ti   -0.00300   -0.28207   -0.31036
 44 Ti    0.15229    1.11633    0.00519
 45 O    -0.39918    0.39137    0.46240
 46 O     0.33000    0.32722    0.41635
 47 O     0.07147   -0.05055    0.23581
 48 O     0.00001    0.00032    1.96673
 49 Ti   -0.00009   -0.00204   -2.99849
 50 Ti    0.00011    0.00163    3.26383
 51 O    -2.34868   -0.00005   -1.02409
 52 O     2.34837   -0.00003   -1.02401
 53 O    -0.00159    0.01253    0.67133
 54 O    -0.00029   -0.00060   -1.94083
 55 Ti    0.00370   -0.02331    2.35705
 56 Ti   -0.00054   -0.04792   -0.36940
 57 O    -0.69082    0.01642   -0.04645
 58 O     0.68215    0.01464   -0.05866
 59 O    -0.01282    0.03947   -1.25041
 60 O     0.00696   -0.00265    0.06812
 61 Ti   -0.02193   -0.01515   -0.12741
 62 Ti    0.00113    0.03635   -0.16464
 63 O     0.01312   -0.00495    0.01587
 64 O    -0.02119    0.00541    0.02288
 65 O     0.03630   -0.02153    0.31995
 66 O    -0.03890   -0.04101    0.25686
 67 Ti    0.28629    0.25745   -0.19538
 68 Ti   -0.26683    0.33708   -0.30327
 69 O    -0.14396   -0.48608   -0.23549
 70 O     0.22991   -0.40512   -0.19709
 71 O    -0.01278   -0.07137   -0.06925
 72 O     0.09203    0.16321    0.99803
 73 N    -0.04535   -0.41268   -1.16232
 74 O     0.16232    0.01450   -0.59409
 75 N    -0.32573   -1.01424    0.77698

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.872404    2.329489   26.415516    ( 0.0000,  0.0000,  0.0000)
  73 N      2.904718    2.881902   25.370844    ( 0.0000,  0.0000,  0.0000)
  74 O      3.460099    5.138245   23.587177    ( 0.0000,  0.0000,  0.0000)
  75 N      2.910753    3.254355   24.287656    ( 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  09:32:18  -4.83   +inf  -620.436765    3      1      
iter:   2  09:35:36  -4.95  -3.84  -620.452027    2      1      
iter:   3  09:38:52  -5.47  -3.58  -620.440523    3      1      
iter:   4  09:42:03  -6.05  -4.62  -620.440960    2      1      
iter:   5  09:44:55  -5.65  -4.66  -620.440599    3      1      
iter:   6  09:47:47  -6.30  -4.90  -620.440821    2      1      
iter:   7  09:50:37  -6.19  -5.00  -620.440692    2      1      
iter:   8  09:53:29  -6.04  -5.16  -620.440783    2      1      
iter:   9  09:56:31  -6.57  -5.27  -620.440811    2      1      
iter:  10  09:59:41  -7.00  -5.30  -620.440830    2      1      
iter:  11  10:02:52  -7.29  -5.39  -620.440767    2      1      
iter:  12  10:06:02  -7.39  -5.53  -620.440769    2      1      
iter:  13  10:09:12  -7.48  -5.58  -620.440738    2      1      

Converged after 13 iterations.

Dipole moment: (-36.904367, -37.043714, -0.023366) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +672.520067
Potential:     -829.714385
External:        +0.000000
XC:            -495.218436
Entropy (-ST):   -0.460954
Local:          +32.202493
--------------------------
Free energy:   -620.671215
Extrapolated:  -620.440738

Fermi level: -6.76969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.94636    0.18979
  0   298     -6.82764    0.14243
  0   299     -6.70142    0.07459
  0   300     -5.62811    0.00000

  1   297     -6.98628    0.39873
  1   298     -6.83262    0.28992
  1   299     -6.75832    0.20961
  1   300     -5.40024    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00050    1.96613
  1 Ti   -0.00002   -0.00025   -3.01097
  2 Ti    0.00011   -0.00092    3.26547
  3 O    -2.34887   -0.00049   -1.02459
  4 O     2.34853   -0.00051   -1.02455
  5 O    -0.00095   -0.00929    0.67420
  6 O    -0.00036   -0.00076   -1.94512
  7 Ti    0.00225    0.01502    2.33645
  8 Ti    0.00055    0.09900   -0.27190
  9 O    -0.64819    0.00238   -0.08535
 10 O     0.63970    0.00605   -0.09567
 11 O    -0.01527    0.00880   -1.24111
 12 O    -0.00666   -0.03028    0.06176
 13 Ti    0.00306    0.03814   -0.12205
 14 Ti   -0.01129   -0.01589   -0.08658
 15 O     0.00442   -0.01201    0.01773
 16 O    -0.00957   -0.02815    0.03042
 17 O     0.00050    0.02011    0.37790
 18 O     0.01167    0.05528    0.18900
 19 Ti   -0.01486   -0.03253   -0.08112
 20 Ti    0.00058   -0.38003   -1.20178
 21 O    -0.22421    0.15165    0.22698
 22 O     0.22260    0.13764    0.23260
 23 O     0.00130    0.12391    0.02893
 24 O     0.00002    0.00062    1.96373
 25 Ti    0.00003    0.00182   -2.99574
 26 Ti    0.00014   -0.00004    3.26334
 27 O    -2.34839    0.00044   -1.02414
 28 O     2.34802    0.00049   -1.02412
 29 O    -0.00145    0.00113    0.65287
 30 O    -0.00017    0.00553   -1.94258
 31 Ti    0.00269    0.01422    2.36982
 32 Ti   -0.00052   -0.04848   -0.28809
 33 O    -0.68534   -0.00586   -0.06609
 34 O     0.67864   -0.00764   -0.07423
 35 O    -0.01756    0.01462   -1.23644
 36 O    -0.00269    0.02908    0.09913
 37 Ti    0.00459   -0.04858   -0.15106
 38 Ti    0.00095   -0.03135   -0.14788
 39 O    -0.03488    0.03304    0.02573
 40 O     0.04008    0.01655    0.02908
 41 O     0.00931    0.05208    0.22807
 42 O    -0.03835    0.01758    0.21242
 43 Ti   -0.00273   -0.28260   -0.30993
 44 Ti    0.15102    1.11565    0.00647
 45 O    -0.39839    0.39092    0.46255
 46 O     0.32896    0.32597    0.41603
 47 O     0.07127   -0.05054    0.23561
 48 O     0.00001    0.00032    1.96662
 49 Ti   -0.00009   -0.00203   -2.99862
 50 Ti    0.00011    0.00163    3.26369
 51 O    -2.34862   -0.00005   -1.02415
 52 O     2.34832   -0.00003   -1.02407
 53 O    -0.00159    0.01253    0.67123
 54 O    -0.00029   -0.00060   -1.94075
 55 Ti    0.00370   -0.02327    2.35695
 56 Ti   -0.00053   -0.04793   -0.36950
 57 O    -0.69082    0.01642   -0.04642
 58 O     0.68215    0.01464   -0.05862
 59 O    -0.01282    0.03946   -1.25029
 60 O     0.00696   -0.00268    0.06828
 61 Ti   -0.02194   -0.01503   -0.12760
 62 Ti    0.00111    0.03631   -0.16490
 63 O     0.01306   -0.00492    0.01596
 64 O    -0.02114    0.00544    0.02299
 65 O     0.03638   -0.02159    0.31980
 66 O    -0.03905   -0.04126    0.25695
 67 Ti    0.28721    0.25767   -0.19505
 68 Ti   -0.26761    0.33763   -0.30279
 69 O    -0.14132   -0.48458   -0.23917
 70 O     0.22779   -0.40391   -0.20039
 71 O    -0.01283   -0.07134   -0.06997
 72 O     0.09515    0.18970    0.94118
 73 N    -0.04524   -0.43146   -1.09376
 74 O     0.16188    0.01575   -0.58566
 75 N    -0.32497   -1.00422    0.76536

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.873442    2.328488   26.414601    ( 0.0000,  0.0000,  0.0000)
  73 N      2.905588    2.883200   25.371223    ( 0.0000,  0.0000,  0.0000)
  74 O      3.460037    5.138864   23.587661    ( 0.0000,  0.0000,  0.0000)
  75 N      2.910372    3.256501   24.288846    ( 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  10:20:38  -4.40   +inf  -620.442290    3      1      
iter:   2  10:24:04  -4.76  -3.86  -620.430309    3      1      
iter:   3  10:27:29  -5.21  -3.59  -620.438145    3      1      
iter:   4  10:30:53  -5.63  -4.53  -620.437457    2      1      
iter:   5  10:34:13  -5.60  -4.65  -620.437387    3      1      
iter:   6  10:37:28  -5.80  -4.80  -620.437756    2      1      
iter:   7  10:40:44  -5.98  -4.84  -620.437520    2      1      
iter:   8  10:43:57  -6.45  -5.03  -620.437524    2      1      
iter:   9  10:47:10  -6.47  -5.19  -620.437414    2      1      
iter:  10  10:50:22  -6.85  -5.18  -620.437527    2      1      
iter:  11  10:53:35  -6.93  -5.34  -620.437450    2      1      
iter:  12  10:56:27  -7.10  -5.39  -620.437535    2      1      
iter:  13  10:59:18  -7.51  -5.64  -620.437512    2      1      

Converged after 13 iterations.

Dipole moment: (-36.904332, -37.043783, -0.021687) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +672.549336
Potential:     -829.732970
External:        +0.000000
XC:            -495.227406
Entropy (-ST):   -0.460660
Local:          +32.203857
--------------------------
Free energy:   -620.667842
Extrapolated:  -620.437512

Fermi level: -6.76812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.94486    0.18981
  0   298     -6.82567    0.14223
  0   299     -6.70008    0.07471
  0   300     -5.62658    0.00000

  1   297     -6.98491    0.39881
  1   298     -6.83079    0.28966
  1   299     -6.75687    0.20974
  1   300     -5.39871    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00050    1.96612
  1 Ti   -0.00002   -0.00025   -3.01103
  2 Ti    0.00011   -0.00092    3.26546
  3 O    -2.34888   -0.00049   -1.02461
  4 O     2.34853   -0.00051   -1.02456
  5 O    -0.00095   -0.00929    0.67427
  6 O    -0.00036   -0.00076   -1.94512
  7 Ti    0.00225    0.01510    2.33632
  8 Ti    0.00055    0.09899   -0.27222
  9 O    -0.64825    0.00240   -0.08536
 10 O     0.63976    0.00607   -0.09569
 11 O    -0.01527    0.00881   -1.24111
 12 O    -0.00666   -0.03033    0.06212
 13 Ti    0.00307    0.03799   -0.12282
 14 Ti   -0.01130   -0.01586   -0.08765
 15 O     0.00450   -0.01194    0.01787
 16 O    -0.00964   -0.02808    0.03055
 17 O     0.00050    0.02021    0.37928
 18 O     0.01167    0.05558    0.19006
 19 Ti   -0.01489   -0.03348   -0.08192
 20 Ti    0.00069   -0.38282   -1.20375
 21 O    -0.22471    0.15197    0.22737
 22 O     0.22312    0.13798    0.23298
 23 O     0.00128    0.12475    0.02946
 24 O     0.00002    0.00062    1.96373
 25 Ti    0.00003    0.00182   -2.99580
 26 Ti    0.00014   -0.00005    3.26333
 27 O    -2.34839    0.00044   -1.02416
 28 O     2.34802    0.00049   -1.02413
 29 O    -0.00145    0.00113    0.65294
 30 O    -0.00017    0.00552   -1.94258
 31 Ti    0.00269    0.01417    2.36972
 32 Ti   -0.00052   -0.04851   -0.28844
 33 O    -0.68540   -0.00588   -0.06610
 34 O     0.67870   -0.00765   -0.07423
 35 O    -0.01756    0.01461   -1.23648
 36 O    -0.00269    0.02903    0.09950
 37 Ti    0.00462   -0.04848   -0.15209
 38 Ti    0.00092   -0.03119   -0.14858
 39 O    -0.03483    0.03298    0.02585
 40 O     0.04003    0.01649    0.02919
 41 O     0.00934    0.05201    0.22892
 42 O    -0.03841    0.01755    0.21362
 43 Ti   -0.00285   -0.28267   -0.31075
 44 Ti    0.15195    1.12129    0.01221
 45 O    -0.39995    0.39297    0.46453
 46 O     0.33080    0.32830    0.41840
 47 O     0.07113   -0.05100    0.23655
 48 O     0.00001    0.00032    1.96661
 49 Ti   -0.00009   -0.00203   -2.99870
 50 Ti    0.00011    0.00163    3.26367
 51 O    -2.34862   -0.00005   -1.02417
 52 O     2.34832   -0.00003   -1.02409
 53 O    -0.00159    0.01253    0.67128
 54 O    -0.00029   -0.00060   -1.94076
 55 Ti    0.00370   -0.02329    2.35681
 56 Ti   -0.00053   -0.04789   -0.36985
 57 O    -0.69088    0.01642   -0.04644
 58 O     0.68222    0.01464   -0.05865
 59 O    -0.01282    0.03947   -1.25036
 60 O     0.00697   -0.00260    0.06860
 61 Ti   -0.02189   -0.01492   -0.12832
 62 Ti    0.00108    0.03616   -0.16540
 63 O     0.01307   -0.00495    0.01610
 64 O    -0.02117    0.00541    0.02313
 65 O     0.03643   -0.02165    0.32092
 66 O    -0.03915   -0.04141    0.25799
 67 Ti    0.28708    0.25851   -0.19599
 68 Ti   -0.26747    0.33873   -0.30372
 69 O    -0.14332   -0.48711   -0.23672
 70 O     0.22927   -0.40612   -0.19938
 71 O    -0.01289   -0.07166   -0.06997
 72 O     0.09227    0.19468    0.95057
 73 N    -0.04833   -0.44506   -1.05728
 74 O     0.16271    0.01794   -0.59293
 75 N    -0.31383   -0.98279    0.71123

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.882199    2.320399   26.408346    ( 0.0000,  0.0000,  0.0000)
  73 N      2.912653    2.894262   25.373280    ( 0.0000,  0.0000,  0.0000)
  74 O      3.459476    5.146017   23.589978    ( 0.0000,  0.0000,  0.0000)
  75 N      2.908327    3.276835   24.296173    ( 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  11:19:13  -2.59   +inf  -620.402601    3      1      
iter:   2  11:22:29  -3.22  -3.56  -620.425458    3      1      
iter:   3  11:25:45  -3.59  -3.41  -620.411443    3      1      
iter:   4  11:29:02  -3.90  -3.84  -620.411271    1      1      
iter:   5  11:32:19  -4.14  -3.86  -620.411630    2      1      
iter:   6  11:35:34  -4.13  -3.85  -620.412505    2      1      
iter:   7  11:38:49  -3.88  -3.86  -620.411589    2      1      
iter:   8  11:42:05  -4.47  -4.02  -620.409267    3      1      
iter:   9  11:45:20  -4.72  -4.26  -620.409015    2      1      
iter:  10  11:48:35  -4.77  -4.29  -620.410062    3      1      
iter:  11  11:51:51  -4.89  -4.38  -620.408525    2      1      
iter:  12  11:55:03  -5.30  -4.45  -620.409299    2      1      
iter:  13  11:57:54  -5.69  -4.69  -620.409167    2      1      
iter:  14  12:00:45  -5.41  -4.65  -620.409421    3      1      
iter:  15  12:03:36  -5.75  -4.61  -620.409466    2      1      
iter:  16  12:06:27  -5.15  -4.61  -620.409715    2      1      
iter:  17  12:09:25  -5.77  -4.52  -620.409434    2      1      
iter:  18  12:12:44  -5.94  -4.64  -620.409116    3      1      
iter:  19  12:16:02  -5.35  -4.62  -620.409466    3      1      
iter:  20  12:19:20  -5.72  -4.78  -620.409145    3      1      
iter:  21  12:22:25  -6.35  -4.79  -620.409779    3      1      
iter:  22  12:25:29  -6.62  -4.88  -620.409478    2      1      
iter:  23  12:28:34  -6.41  -5.16  -620.409347    2      1      
iter:  24  12:31:37  -6.96  -5.23  -620.409372    2      1      
iter:  25  12:34:42  -6.96  -5.33  -620.409433    2      1      
iter:  26  12:37:46  -7.74  -5.45  -620.409412    2      1      

Converged after 26 iterations.

Dipole moment: (-36.903439, -37.042615, -0.010365) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +672.396524
Potential:     -829.579812
External:        +0.000000
XC:            -495.199347
Entropy (-ST):   -0.458693
Local:          +32.202569
--------------------------
Free energy:   -620.638759
Extrapolated:  -620.409412

Fermi level: -6.75748

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.93453    0.18989
  0   298     -6.81227    0.14081
  0   299     -6.69121    0.07558
  0   300     -5.61618    0.00000

  1   297     -6.97569    0.39939
  1   298     -6.81843    0.28792
  1   299     -6.74725    0.21086
  1   300     -5.38830    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00049    1.96620
  1 Ti   -0.00002   -0.00025   -3.01130
  2 Ti    0.00011   -0.00092    3.26588
  3 O    -2.34904   -0.00049   -1.02460
  4 O     2.34870   -0.00051   -1.02455
  5 O    -0.00095   -0.00928    0.67487
  6 O    -0.00036   -0.00075   -1.94503
  7 Ti    0.00225    0.01509    2.33667
  8 Ti    0.00055    0.09894   -0.27369
  9 O    -0.64859    0.00239   -0.08520
 10 O     0.64010    0.00606   -0.09553
 11 O    -0.01527    0.00884   -1.24088
 12 O    -0.00669   -0.03071    0.06485
 13 Ti    0.00312    0.03707   -0.12842
 14 Ti   -0.01133   -0.01608   -0.09333
 15 O     0.00475   -0.01168    0.01872
 16 O    -0.00984   -0.02775    0.03132
 17 O     0.00038    0.02137    0.39188
 18 O     0.01173    0.05796    0.19981
 19 Ti   -0.01471   -0.03828   -0.08935
 20 Ti    0.00121   -0.40529   -1.22229
 21 O    -0.22853    0.15446    0.22813
 22 O     0.22708    0.14045    0.23359
 23 O     0.00117    0.13089    0.03114
 24 O     0.00002    0.00062    1.96380
 25 Ti    0.00003    0.00181   -2.99610
 26 Ti    0.00014   -0.00005    3.26373
 27 O    -2.34855    0.00045   -1.02414
 28 O     2.34818    0.00049   -1.02412
 29 O    -0.00145    0.00113    0.65365
 30 O    -0.00017    0.00553   -1.94250
 31 Ti    0.00269    0.01416    2.37003
 32 Ti   -0.00053   -0.04854   -0.29022
 33 O    -0.68576   -0.00584   -0.06594
 34 O     0.67906   -0.00762   -0.07408
 35 O    -0.01756    0.01462   -1.23630
 36 O    -0.00273    0.02893    0.10288
 37 Ti    0.00468   -0.04739   -0.15836
 38 Ti    0.00093   -0.03096   -0.15420
 39 O    -0.03440    0.03274    0.02672
 40 O     0.03964    0.01623    0.02998
 41 O     0.00929    0.05129    0.23674
 42 O    -0.03861    0.01669    0.22317
 43 Ti   -0.00323   -0.28662   -0.32024
 44 Ti    0.15355    1.15193    0.03306
 45 O    -0.41195    0.41012    0.47669
 46 O     0.34466    0.34617    0.43342
 47 O     0.07056   -0.05394    0.24127
 48 O     0.00001    0.00031    1.96668
 49 Ti   -0.00008   -0.00203   -2.99900
 50 Ti    0.00011    0.00163    3.26408
 51 O    -2.34879   -0.00006   -1.02416
 52 O     2.34849   -0.00004   -1.02407
 53 O    -0.00159    0.01252    0.67188
 54 O    -0.00029   -0.00061   -1.94068
 55 Ti    0.00371   -0.02328    2.35712
 56 Ti   -0.00054   -0.04782   -0.37137
 57 O    -0.69124    0.01639   -0.04629
 58 O     0.68257    0.01462   -0.05850
 59 O    -0.01282    0.03948   -1.25017
 60 O     0.00693   -0.00225    0.07122
 61 Ti   -0.02197   -0.01470   -0.13380
 62 Ti    0.00116    0.03647   -0.16988
 63 O     0.01332   -0.00514    0.01673
 64 O    -0.02142    0.00520    0.02371
 65 O     0.03646   -0.02187    0.33028
 66 O    -0.03939   -0.04194    0.26595
 67 Ti    0.28942    0.26523   -0.20413
 68 Ti   -0.26907    0.34979   -0.31424
 69 O    -0.15595   -0.50471   -0.22853
 70 O     0.23935   -0.42303   -0.19773
 71 O    -0.01277   -0.07396   -0.07132
 72 O     0.08869    0.25890    0.86096
 73 N    -0.08516   -0.54216   -0.77104
 74 O     0.17446    0.04596   -0.64837
 75 N    -0.33327   -0.84451    0.50402

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.894929    2.309892   26.402055    ( 0.0000,  0.0000,  0.0000)
  73 N      2.922495    2.906824   25.370592    ( 0.0000,  0.0000,  0.0000)
  74 O      3.461043    5.163213   23.585865    ( 0.0000,  0.0000,  0.0000)
  75 N      2.901748    3.308295   24.307389    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:44:53  -2.23   +inf  -620.370421    3      1      
iter:   2  12:47:45  -2.85  -3.46  -620.396957    3      1      
iter:   3  12:50:38  -3.21  -3.32  -620.380816    3      1      
iter:   4  12:53:31  -3.18  -3.67  -620.385043    3      1      
iter:   5  12:56:44  -3.24  -3.57  -620.376385    4      1      
iter:   6  13:00:07  -3.52  -3.91  -620.375686    3      1      
iter:   7  13:03:31  -3.86  -3.93  -620.377510    3      1      
iter:   8  13:06:54  -4.07  -4.06  -620.376740    3      1      
iter:   9  13:10:15  -4.05  -4.13  -620.375983    3      1      
iter:  10  13:13:37  -4.44  -4.19  -620.375956    3      1      
iter:  11  13:16:59  -4.66  -4.24  -620.376256    3      1      
iter:  12  13:20:16  -4.96  -4.40  -620.377281    3      1      
iter:  13  13:23:31  -5.25  -4.56  -620.376886    3      1      
iter:  14  13:26:46  -5.36  -4.68  -620.377484    2      1      
iter:  15  13:30:03  -5.69  -4.68  -620.376942    2      1      
iter:  16  13:33:19  -5.68  -4.87  -620.376768    2      1      
iter:  17  13:36:31  -6.14  -4.80  -620.377273    2      1      
iter:  18  13:39:44  -6.16  -4.97  -620.376831    2      1      
iter:  19  13:42:36  -6.43  -5.01  -620.377099    2      1      
iter:  20  13:45:27  -6.56  -5.40  -620.376998    2      1      
iter:  21  13:48:18  -6.77  -5.35  -620.377109    2      1      
iter:  22  13:51:09  -6.86  -5.53  -620.377111    2      1      
iter:  23  13:53:59  -7.00  -5.61  -620.377059    2      1      
iter:  24  13:56:53  -7.45  -5.65  -620.377098    2      1      

Converged after 24 iterations.

Dipole moment: (-36.901027, -37.033656, -0.021037) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +672.332789
Potential:     -829.506642
External:        +0.000000
XC:            -495.174282
Entropy (-ST):   -0.456928
Local:          +32.199501
--------------------------
Free energy:   -620.605562
Extrapolated:  -620.377098

Fermi level: -6.76737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.94457    0.18994
  0   298     -6.82056    0.13998
  0   299     -6.70248    0.07627
  0   300     -5.62610    0.00000

  1   297     -6.98699    0.39996
  1   298     -6.82795    0.28755
  1   299     -6.75732    0.21107
  1   300     -5.39822    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00048    1.96661
  1 Ti   -0.00002   -0.00025   -3.01190
  2 Ti    0.00011   -0.00092    3.26540
  3 O    -2.34904   -0.00049   -1.02447
  4 O     2.34870   -0.00051   -1.02442
  5 O    -0.00095   -0.00927    0.67553
  6 O    -0.00036   -0.00074   -1.94478
  7 Ti    0.00224    0.01510    2.33675
  8 Ti    0.00056    0.09889   -0.27568
  9 O    -0.64903    0.00237   -0.08494
 10 O     0.64055    0.00605   -0.09527
 11 O    -0.01525    0.00885   -1.24051
 12 O    -0.00673   -0.03105    0.06800
 13 Ti    0.00346    0.03672   -0.13445
 14 Ti   -0.01151   -0.01601   -0.09889
 15 O     0.00485   -0.01209    0.02004
 16 O    -0.00991   -0.02792    0.03237
 17 O     0.00030    0.02251    0.40275
 18 O     0.01170    0.06029    0.20768
 19 Ti   -0.01467   -0.04171   -0.09212
 20 Ti    0.00068   -0.42781   -1.23963
 21 O    -0.23190    0.15652    0.22872
 22 O     0.23108    0.14215    0.23372
 23 O     0.00119    0.13724    0.03164
 24 O     0.00002    0.00062    1.96422
 25 Ti    0.00003    0.00178   -2.99674
 26 Ti    0.00014   -0.00005    3.26325
 27 O    -2.34855    0.00045   -1.02401
 28 O     2.34818    0.00049   -1.02399
 29 O    -0.00145    0.00113    0.65446
 30 O    -0.00017    0.00553   -1.94221
 31 Ti    0.00268    0.01414    2.37012
 32 Ti   -0.00051   -0.04855   -0.29260
 33 O    -0.68621   -0.00581   -0.06565
 34 O     0.67951   -0.00758   -0.07379
 35 O    -0.01758    0.01466   -1.23586
 36 O    -0.00277    0.02901    0.10691
 37 Ti    0.00477   -0.04716   -0.16530
 38 Ti    0.00101   -0.03100   -0.16148
 39 O    -0.03404    0.03298    0.02777
 40 O     0.03924    0.01635    0.03092
 41 O     0.00969    0.05136    0.24543
 42 O    -0.04006    0.01671    0.23238
 43 Ti   -0.00230   -0.29347   -0.32708
 44 Ti    0.14865    1.18343    0.03563
 45 O    -0.42108    0.42447    0.49241
 46 O     0.35437    0.35663    0.45166
 47 O     0.06924   -0.05632    0.24593
 48 O     0.00001    0.00030    1.96709
 49 Ti   -0.00009   -0.00199   -2.99965
 50 Ti    0.00011    0.00164    3.26360
 51 O    -2.34879   -0.00006   -1.02403
 52 O     2.34848   -0.00004   -1.02394
 53 O    -0.00159    0.01250    0.67256
 54 O    -0.00029   -0.00062   -1.94040
 55 Ti    0.00370   -0.02327    2.35719
 56 Ti   -0.00052   -0.04776   -0.37349
 57 O    -0.69171    0.01637   -0.04600
 58 O     0.68305    0.01459   -0.05821
 59 O    -0.01282    0.03946   -1.24981
 60 O     0.00692   -0.00211    0.07441
 61 Ti   -0.02236   -0.01450   -0.14055
 62 Ti    0.00118    0.03682   -0.17684
 63 O     0.01338   -0.00526    0.01777
 64 O    -0.02149    0.00518    0.02478
 65 O     0.03715   -0.02246    0.33921
 66 O    -0.04106   -0.04385    0.27411
 67 Ti    0.30048    0.27344   -0.20870
 68 Ti   -0.27878    0.36445   -0.31972
 69 O    -0.15490   -0.51555   -0.23360
 70 O     0.23935   -0.43247   -0.21002
 71 O    -0.01339   -0.07701   -0.07453
 72 O     0.11265    0.53160    0.35921
 73 N    -0.15669   -0.99377    0.37362
 74 O     0.20516   -0.04771   -0.70276
 75 N    -0.28788   -0.65093   -0.09143

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.891344    2.315025   26.403484    ( 0.0000,  0.0000,  0.0000)
  73 N      2.918275    2.900557   25.370907    ( 0.0000,  0.0000,  0.0000)
  74 O      3.462090    5.160122   23.583001    ( 0.0000,  0.0000,  0.0000)
  75 N      2.902692    3.300430   24.303209    ( 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  14:25:09  -3.07   +inf  -620.406225    3      1      
iter:   2  14:28:25  -3.51  -3.44  -620.381710    3      1      
iter:   3  14:31:42  -3.87  -3.21  -620.395906    3      1      
iter:   4  14:34:58  -4.14  -3.86  -620.394982    2      1      
iter:   5  14:38:04  -3.51  -3.91  -620.397105    3      1      
iter:   6  14:40:56  -3.66  -3.77  -620.392328    4      1      
iter:   7  14:43:47  -3.46  -4.20  -620.392392    3      1      
iter:   8  14:46:39  -4.09  -4.29  -620.392157    3      1      
iter:   9  14:49:32  -4.83  -4.34  -620.393412    3      1      
iter:  10  14:52:34  -5.15  -4.30  -620.392569    2      1      
iter:  11  14:55:55  -4.07  -4.47  -620.392800    3      1      
iter:  12  14:59:16  -4.67  -4.45  -620.392857    2      1      
iter:  13  15:02:38  -4.54  -4.44  -620.392598    3      1      
iter:  14  15:05:59  -5.46  -4.80  -620.392683    3      1      
iter:  15  15:09:21  -4.98  -4.91  -620.392501    3      1      
iter:  16  15:12:39  -5.97  -4.82  -620.392497    2      1      
iter:  17  15:15:57  -5.37  -4.85  -620.392376    3      1      
iter:  18  15:19:09  -6.17  -4.96  -620.392512    3      1      
iter:  19  15:22:22  -6.75  -5.16  -620.392575    2      1      
iter:  20  15:25:35  -6.19  -5.29  -620.392505    2      1      
iter:  21  15:28:41  -6.31  -5.28  -620.392688    2      1      
iter:  22  15:31:45  -7.09  -5.15  -620.392663    2      1      
iter:  23  15:34:41  -6.38  -5.25  -620.392576    2      1      
iter:  24  15:37:23  -7.33  -5.79  -620.392574    2      1      
iter:  25  15:40:05  -7.88  -5.87  -620.392580    2      1      

Converged after 25 iterations.

Dipole moment: (-36.901906, -37.037706, -0.014689) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +672.510740
Potential:     -829.654954
External:        +0.000000
XC:            -495.219344
Entropy (-ST):   -0.457674
Local:          +32.199815
--------------------------
Free energy:   -620.621417
Extrapolated:  -620.392580

Fermi level: -6.76152

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.93865    0.18992
  0   298     -6.81597    0.14064
  0   299     -6.69577    0.07585
  0   300     -5.62024    0.00000

  1   297     -6.98058    0.39974
  1   298     -6.82288    0.28834
  1   299     -6.75093    0.21047
  1   300     -5.39236    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00049    1.96638
  1 Ti   -0.00002   -0.00025   -3.01171
  2 Ti    0.00011   -0.00092    3.26557
  3 O    -2.34903   -0.00049   -1.02458
  4 O     2.34869   -0.00051   -1.02453
  5 O    -0.00095   -0.00927    0.67515
  6 O    -0.00036   -0.00074   -1.94489
  7 Ti    0.00224    0.01509    2.33680
  8 Ti    0.00056    0.09892   -0.27483
  9 O    -0.64887    0.00238   -0.08504
 10 O     0.64039    0.00606   -0.09537
 11 O    -0.01525    0.00884   -1.24063
 12 O    -0.00672   -0.03093    0.06660
 13 Ti    0.00348    0.03745   -0.13164
 14 Ti   -0.01152   -0.01593   -0.09600
 15 O     0.00467   -0.01234    0.01963
 16 O    -0.00975   -0.02816    0.03196
 17 O     0.00036    0.02181    0.39627
 18 O     0.01166    0.05888    0.20324
 19 Ti   -0.01469   -0.03870   -0.09005
 20 Ti    0.00025   -0.41432   -1.23001
 21 O    -0.22968    0.15494    0.22856
 22 O     0.22886    0.14051    0.23363
 23 O     0.00127    0.13349    0.03178
 24 O     0.00002    0.00062    1.96398
 25 Ti    0.00003    0.00179   -2.99653
 26 Ti    0.00014   -0.00005    3.26342
 27 O    -2.34854    0.00045   -1.02412
 28 O     2.34817    0.00049   -1.02410
 29 O    -0.00145    0.00113    0.65402
 30 O    -0.00017    0.00553   -1.94234
 31 Ti    0.00268    0.01415    2.37017
 32 Ti   -0.00051   -0.04854   -0.29161
 33 O    -0.68604   -0.00582   -0.06576
 34 O     0.67935   -0.00759   -0.07390
 35 O    -0.01758    0.01465   -1.23594
 36 O    -0.00275    0.02911    0.10519
 37 Ti    0.00474   -0.04777   -0.16189
 38 Ti    0.00106   -0.03127   -0.15899
 39 O    -0.03435    0.03316    0.02733
 40 O     0.03951    0.01652    0.03051
 41 O     0.00977    0.05185    0.24127
 42 O    -0.04012    0.01734    0.22802
 43 Ti   -0.00172   -0.29157   -0.32335
 44 Ti    0.14398    1.15438   -0.00019
 45 O    -0.41430    0.41469    0.48630
 46 O     0.34643    0.34570    0.44482
 47 O     0.06957   -0.05427    0.24397
 48 O     0.00001    0.00031    1.96686
 49 Ti   -0.00009   -0.00201   -2.99944
 50 Ti    0.00011    0.00164    3.26378
 51 O    -2.34878   -0.00006   -1.02414
 52 O     2.34847   -0.00004   -1.02405
 53 O    -0.00160    0.01251    0.67218
 54 O    -0.00029   -0.00062   -1.94052
 55 Ti    0.00370   -0.02327    2.35723
 56 Ti   -0.00052   -0.04779   -0.37262
 57 O    -0.69155    0.01638   -0.04611
 58 O     0.68288    0.01460   -0.05832
 59 O    -0.01282    0.03946   -1.24984
 60 O     0.00693   -0.00226    0.07311
 61 Ti   -0.02247   -0.01490   -0.13788
 62 Ti    0.00117    0.03687   -0.17516
 63 O     0.01321   -0.00512    0.01745
 64 O    -0.02130    0.00534    0.02448
 65 O     0.03722   -0.02230    0.33501
 66 O    -0.04118   -0.04360    0.27079
 67 Ti    0.30156    0.26952   -0.20594
 68 Ti   -0.27992    0.35920   -0.31592
 69 O    -0.14607   -0.50499   -0.23992
 70 O     0.23267   -0.42213   -0.21211
 71 O    -0.01350   -0.07573   -0.07278
 72 O     0.08641    0.34988    0.63432
 73 N    -0.14065   -0.69318   -0.26562
 74 O     0.20390   -0.00635   -0.63786
 75 N    -0.28558   -0.79762    0.25541

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.888434    2.321556   26.405270    ( 0.0000,  0.0000,  0.0000)
  73 N      2.911707    2.892254   25.368000    ( 0.0000,  0.0000,  0.0000)
  74 O      3.466537    5.160993   23.573828    ( 0.0000,  0.0000,  0.0000)
  75 N      2.901815    3.295262   24.299719    ( 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  15:47:08  -2.91   +inf  -620.455707    3      1      
iter:   2  15:50:01  -3.22  -3.08  -620.418553    3      1      
iter:   3  15:52:54  -3.68  -2.82  -620.419182    3      1      
iter:   4  15:56:02  -4.05  -3.58  -620.413069    3      1      
iter:   5  15:59:25  -4.19  -3.80  -620.414180    2      1      
iter:   6  16:02:48  -3.65  -3.72  -620.409187    3      1      
iter:   7  16:06:12  -4.43  -3.75  -620.412614    2      1      
iter:   8  16:09:35  -4.86  -4.04  -620.411497    3      1      
iter:   9  16:12:59  -5.04  -4.16  -620.411661    2      1      
iter:  10  16:16:24  -4.18  -4.15  -620.413185    3      1      
iter:  11  16:19:45  -4.97  -4.07  -620.411841    3      1      
iter:  12  16:23:00  -5.14  -4.43  -620.411616    3      1      
iter:  13  16:26:15  -5.25  -4.50  -620.411208    2      1      
iter:  14  16:29:30  -5.63  -4.54  -620.411594    2      1      
iter:  15  16:32:43  -5.27  -4.67  -620.411725    2      1      
iter:  16  16:35:56  -6.04  -4.75  -620.411382    2      1      
iter:  17  16:38:58  -6.22  -4.90  -620.411599    2      1      
iter:  18  16:41:49  -6.86  -4.88  -620.411394    2      1      
iter:  19  16:44:40  -5.60  -4.97  -620.411652    3      1      
iter:  20  16:47:31  -5.51  -4.86  -620.411441    3      1      
iter:  21  16:50:22  -6.44  -5.20  -620.411445    2      1      
iter:  22  16:53:13  -6.57  -5.29  -620.411458    2      1      
iter:  23  16:56:04  -7.41  -5.53  -620.411478    2      1      

Converged after 23 iterations.

Dipole moment: (-36.902934, -37.038221, -0.020505) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +673.072468
Potential:     -830.118146
External:        +0.000000
XC:            -495.336264
Entropy (-ST):   -0.458884
Local:          +32.199906
--------------------------
Free energy:   -620.640920
Extrapolated:  -620.411478

Fermi level: -6.76691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.94390    0.18988
  0   298     -6.82412    0.14206
  0   299     -6.69947    0.07500
  0   300     -5.62557    0.00000

  1   297     -6.98516    0.39941
  1   298     -6.83043    0.29052
  1   299     -6.75480    0.20879
  1   300     -5.39770    0.00000



Forces in eV/Ang:
  0 O    -0.00003   -0.00049    1.96629
  1 Ti   -0.00002   -0.00023   -3.01176
  2 Ti    0.00011   -0.00092    3.26540
  3 O    -2.34886   -0.00050   -1.02448
  4 O     2.34851   -0.00052   -1.02443
  5 O    -0.00095   -0.00928    0.67461
  6 O    -0.00036   -0.00076   -1.94503
  7 Ti    0.00224    0.01510    2.33684
  8 Ti    0.00057    0.09898   -0.27358
  9 O    -0.64861    0.00238   -0.08506
 10 O     0.64013    0.00606   -0.09538
 11 O    -0.01524    0.00879   -1.24088
 12 O    -0.00672   -0.03072    0.06446
 13 Ti    0.00373    0.03914   -0.12762
 14 Ti   -0.01165   -0.01545   -0.09102
 15 O     0.00429   -0.01321    0.01922
 16 O    -0.00940   -0.02883    0.03134
 17 O     0.00046    0.02077    0.38513
 18 O     0.01156    0.05673    0.19517
 19 Ti   -0.01498   -0.03277   -0.08364
 20 Ti   -0.00103   -0.39237   -1.21572
 21 O    -0.22577    0.15210    0.22815
 22 O     0.22530    0.13718    0.23288
 23 O     0.00114    0.12716    0.03070
 24 O     0.00002    0.00063    1.96391
 25 Ti    0.00003    0.00178   -2.99656
 26 Ti    0.00014   -0.00005    3.26325
 27 O    -2.34837    0.00045   -1.02403
 28 O     2.34800    0.00049   -1.02400
 29 O    -0.00146    0.00114    0.65342
 30 O    -0.00017    0.00553   -1.94248
 31 Ti    0.00269    0.01414    2.37025
 32 Ti   -0.00050   -0.04855   -0.29019
 33 O    -0.68577   -0.00586   -0.06577
 34 O     0.67908   -0.00762   -0.07390
 35 O    -0.01759    0.01466   -1.23610
 36 O    -0.00273    0.02940    0.10263
 37 Ti    0.00471   -0.04926   -0.15655
 38 Ti    0.00117   -0.03210   -0.15587
 39 O    -0.03489    0.03371    0.02675
 40 O     0.03993    0.01695    0.02992
 41 O     0.01031    0.05315    0.23569
 42 O    -0.04133    0.01877    0.22108
 43 Ti   -0.00037   -0.29045   -0.31711
 44 Ti    0.13251    1.10605   -0.08408
 45 O    -0.40065    0.39690    0.47702
 46 O     0.32973    0.32230    0.43399
 47 O     0.06985   -0.05004    0.24049
 48 O     0.00001    0.00030    1.96679
 49 Ti   -0.00009   -0.00201   -2.99948
 50 Ti    0.00011    0.00164    3.26361
 51 O    -2.34859   -0.00006   -1.02404
 52 O     2.34829   -0.00004   -1.02395
 53 O    -0.00160    0.01251    0.67168
 54 O    -0.00029   -0.00061   -1.94067
 55 Ti    0.00370   -0.02327    2.35726
 56 Ti   -0.00050   -0.04783   -0.37144
 57 O    -0.69128    0.01641   -0.04613
 58 O     0.68261    0.01462   -0.05833
 59 O    -0.01282    0.03947   -1.24995
 60 O     0.00695   -0.00261    0.07119
 61 Ti   -0.02292   -0.01577   -0.13435
 62 Ti    0.00114    0.03703   -0.17409
 63 O     0.01285   -0.00480    0.01712
 64 O    -0.02090    0.00579    0.02425
 65 O     0.03786   -0.02232    0.32799
 66 O    -0.04255   -0.04419    0.26578
 67 Ti    0.30967    0.26400   -0.19895
 68 Ti   -0.28811    0.35287   -0.30612
 69 O    -0.12287   -0.48324   -0.25760
 70 O     0.21639   -0.40050   -0.22306
 71 O    -0.01451   -0.07429   -0.07081
 72 O     0.06415    0.22172    0.80435
 73 N    -0.08376   -0.49031   -0.59118
 74 O     0.20691    0.04052   -0.50940
 75 N    -0.33341   -0.91087    0.44508

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.882343    2.334064   26.409024    ( 0.0000,  0.0000,  0.0000)
  73 N      2.899162    2.876370   25.362552    ( 0.0000,  0.0000,  0.0000)
  74 O      3.474641    5.161949   23.557152    ( 0.0000,  0.0000,  0.0000)
  75 N      2.900487    3.284019   24.292811    ( 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  17:33:33  -2.35   +inf  -620.533494    3      1      
iter:   2  17:36:49  -2.72  -2.86  -620.504837    4      1      
iter:   3  17:40:05  -3.17  -2.65  -620.459095    3      1      
