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

User:   hao@node063.cluster
Date:   Sun Jan 23 05:52:57 2022
Arch:   x86_64
Pid:    61243
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

Ir-setup:
  name: Iridium
  id: 73b603359d1d5397a85ae3c2440f9033
  Z: 77
  valence: 15
  core: 62
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/Ir.RPBE.gz
  cutoffs: 1.26(comp), 2.40(filt), 2.36(core), lmax=2
  valence states:
                energy  radius
    6s(2.00)    -6.219   1.296
    5p(6.00)   -54.684   1.328
    6p(0.00)    -1.215   1.328
    5d(7.00)    -7.118   1.286
    *s          20.992   1.296
    *d          20.093   1.286

  Using partial waves for Ir 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: -1121834.260624

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): 2

  ( 1  0  0)  (-1  0  0)
  ( 0  1  0)  ( 0  1  0)
  ( 0  0  1)  ( 0  0  1)

9 k-points: 3 x 3 x 1 Monkhorst-Pack grid
4 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    0.00000000    0.00000000          2/9
   3:     0.33333333    0.33333333    0.00000000          4/9

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: 140.98 MiB
  Calculator: 956.78 MiB
    Density: 70.63 MiB
      Arrays: 15.24 MiB
      Localized functions: 49.59 MiB
      Mixer: 5.80 MiB
    Hamiltonian: 13.62 MiB
      Arrays: 9.97 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.65 MiB
    Wavefunctions: 872.53 MiB
      Arrays psit_nG: 418.82 MiB
      Eigensolver: 444.51 MiB
      Projections: 1.51 MiB
      Projectors: 7.69 MiB

Total number of cores used: 16
Parallelization over k-points: 4
Domain decomposition: 1 x 1 x 4

Number of atoms: 75
Number of atomic orbitals: 515
Number of bands in calculation: 361
Bands to converge: occupied states only
Number of valence electrons: 595

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.200970   24.367191    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.488981   23.482368    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.980307   25.259492    ( 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  05:55:46  +0.74   +inf  -726.238358    4      1      
iter:   2  05:57:42  -0.12  -0.89  -686.859851    27     1      
iter:   3  05:59:41  +0.86  -0.94  -622.032455    4      1      
iter:   4  06:01:37  +0.24  -1.24  -612.582593    35     1      
iter:   5  06:03:35  -0.25  -1.33  -610.191206    4      1      
iter:   6  06:05:33  -0.15  -1.33  -633.775752    4      1      
iter:   7  06:07:31  -0.17  -1.19  -646.326546    35     1      
iter:   8  06:09:29  -0.50  -1.28  -614.566712    35     1      
iter:   9  06:11:25  -0.46  -1.38  -613.116367    6      1      
iter:  10  06:13:20  -1.10  -1.50  -613.900498    33     1      
iter:  11  06:15:14  -0.78  -1.54  -613.074677    36     1      
iter:  12  06:17:09  -0.64  -1.93  -610.504700    33     1      
iter:  13  06:19:05  -0.60  -2.00  -611.157460    4      1      
iter:  14  06:21:00  -1.32  -1.85  -610.699863    34     1      
iter:  15  06:22:56  -1.65  -2.03  -610.498651    3      1      
iter:  16  06:24:53  -1.32  -2.05  -609.481435    35     1      
iter:  17  06:26:51  -1.04  -2.16  -609.586333    31     1      
iter:  18  06:28:48  -1.15  -2.12  -610.302444    34     1      
iter:  19  06:30:44  -0.95  -2.03  -610.848813    35     1      
iter:  20  06:32:40  -1.20  -2.04  -610.605904    4      1      
iter:  21  06:34:36  -1.95  -2.06  -609.407811    4      1      
iter:  22  06:36:32  -2.30  -2.28  -609.423347    3      1      
iter:  23  06:38:29  -2.17  -2.29  -609.433286    4      1      
iter:  24  06:40:26  -2.21  -2.41  -609.350867    35     1      
iter:  25  06:42:22  -2.61  -2.55  -609.387666    4      1      
iter:  26  06:44:17  -2.77  -2.56  -609.358149    4      1      
iter:  27  06:46:13  -2.96  -2.68  -609.418449    4      1      
iter:  28  06:48:09  -3.06  -2.75  -609.370425    4      1      
iter:  29  06:50:04  -3.21  -2.90  -609.357778    3      1      
iter:  30  06:51:58  -3.21  -2.96  -609.379904    4      1      
iter:  31  06:53:53  -3.36  -3.18  -609.362530    3      1      
iter:  32  06:55:49  -3.52  -3.37  -609.350790    3      1      
iter:  33  06:57:45  -3.75  -3.43  -609.360040    3      1      
iter:  34  06:59:41  -3.90  -3.50  -609.358065    3      1      
iter:  35  07:01:36  -4.00  -3.56  -609.357023    3      1      
iter:  36  07:03:33  -4.02  -3.63  -609.358117    3      1      
iter:  37  07:05:29  -4.20  -3.67  -609.358239    2      1      
iter:  38  07:07:24  -4.31  -3.71  -609.358938    3      1      
iter:  39  07:09:19  -4.48  -3.91  -609.358295    3      1      
iter:  40  07:11:14  -4.61  -3.91  -609.358395    2      1      
iter:  41  07:13:09  -4.66  -3.93  -609.358658    2      1      
iter:  42  07:15:04  -4.82  -3.98  -609.358562    3      1      
iter:  43  07:16:58  -4.94  -4.16  -609.359005    2      1      
iter:  44  07:18:52  -5.07  -4.27  -609.358830    2      1      
iter:  45  07:20:46  -5.15  -4.34  -609.359088    2      1      
iter:  46  07:22:41  -5.30  -4.56  -609.358968    2      1      
iter:  47  07:24:37  -5.38  -4.64  -609.358976    2      1      
iter:  48  07:26:32  -5.49  -4.71  -609.359084    2      1      
iter:  49  07:28:27  -5.60  -4.86  -609.359010    2      1      
iter:  50  07:30:22  -5.67  -4.95  -609.359033    2      1      
iter:  51  07:32:18  -5.81  -5.09  -609.359018    2      1      
iter:  52  07:34:13  -5.91  -5.23  -609.359033    2      1      
iter:  53  07:36:08  -5.98  -5.26  -609.359057    2      1      
iter:  54  07:38:02  -6.13  -5.28  -609.359060    2      1      
iter:  55  07:39:56  -6.27  -5.31  -609.359079    2      1      
iter:  56  07:41:51  -6.42  -5.41  -609.359048    2      1      
iter:  57  07:43:46  -6.52  -5.60  -609.359078    2      1      
iter:  58  07:45:39  -6.63  -5.84  -609.359073    2      1      
iter:  59  07:47:34  -6.67  -5.86  -609.359079    2      1      
iter:  60  07:49:28  -6.78  -5.90  -609.359081    2      1      
iter:  61  07:51:23  -6.94  -6.03  -609.359076    2      1      
iter:  62  07:53:18  -7.04  -6.16  -609.359083    2      1      
iter:  63  07:55:13  -7.11  -6.20  -609.359083    1      1      
iter:  64  07:57:08  -7.24  -6.26  -609.359087    1      1      
iter:  65  07:59:02  -7.38  -6.42  -609.359082    1      1      
iter:  66  08:00:56  -7.50  -6.57  -609.359084    1      1      

Converged after 66 iterations.

Dipole moment: (-53.284129, -25.143612, 1.233739) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +667.641010
Potential:     -813.892432
External:        +0.000000
XC:            -493.968779
Entropy (-ST):   -0.375566
Local:          +31.048901
--------------------------
Free energy:   -609.546867
Extrapolated:  -609.359084

Fermi level: -5.49546

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80064    0.21219
  0   296     -5.60242    0.16545
  0   297     -5.53812    0.13446
  0   298     -5.28113    0.02332

  1   295     -5.83499    0.43003
  1   296     -5.59807    0.32718
  1   297     -5.53552    0.26614
  1   298     -5.30984    0.06006



Forces in eV/Ang:
  0 O    -0.00000    0.00518    2.16829
  1 Ti    0.00000   -0.04594   -3.46173
  2 Ti    0.00000   -0.00316    3.06849
  3 O    -2.45898    0.00267   -0.96857
  4 O     2.45898    0.00267   -0.96857
  5 O     0.00000   -0.00172    1.25368
  6 O    -0.00000    0.00657   -1.59182
  7 Ti    0.00000   -0.01039    1.96584
  8 Ti   -0.00000    0.02043   -1.11447
  9 O    -0.76747    0.06665    0.09459
 10 O     0.76747    0.06665    0.09459
 11 O     0.00000   -0.01010   -0.88763
 12 O    -0.00000    0.03604    0.12716
 13 Ti   -0.00000    0.48893    0.02646
 14 Ti    0.00000   -0.03883   -0.53730
 15 O    -0.14002   -0.07328    0.07883
 16 O     0.14002   -0.07328    0.07883
 17 O    -0.00000    0.28769   -1.25451
 18 O    -0.00000    0.15730    0.66675
 19 Ti   -0.00000    0.37871   -0.79854
 20 Ir    0.00000   -1.58171    1.04707
 21 O     0.25698   -0.95503   -0.03581
 22 O    -0.25698   -0.95503   -0.03581
 23 O    -0.00000    0.34357    0.25006
 24 O     0.00000   -0.00945    2.15908
 25 Ti   -0.00000    0.02027   -3.47381
 26 Ti   -0.00000    0.00390    3.06771
 27 O    -2.45622   -0.00087   -0.96691
 28 O     2.45622   -0.00087   -0.96691
 29 O     0.00000   -0.01505    1.17035
 30 O     0.00000   -0.00915   -1.59281
 31 Ti   -0.00000    0.02568    1.98917
 32 Ti   -0.00000    0.09960   -1.34083
 33 O    -0.82462   -0.04018    0.13781
 34 O     0.82462   -0.04018    0.13781
 35 O     0.00000   -0.01489   -0.86321
 36 O    -0.00000    0.07896    0.24731
 37 Ti    0.00000   -0.66019    0.02307
 38 Ti    0.00000   -0.10360   -0.62764
 39 O    -0.14959    0.09367    0.06106
 40 O     0.14959    0.09367    0.06106
 41 O    -0.00000    0.20025    0.65244
 42 O    -0.00000    0.24250    0.75826
 43 Ti    0.00000   -0.80924   -0.99260
 44 Ti    0.00000   -0.76617   -3.39015
 45 O    -0.44078    2.35248    0.87844
 46 O     0.44078    2.35248    0.87844
 47 O    -0.00000    0.26989    0.92689
 48 O    -0.00000    0.00372    2.15420
 49 Ti   -0.00000    0.02623   -3.43048
 50 Ti    0.00000   -0.00035    3.07068
 51 O    -2.46008   -0.00190   -0.96852
 52 O     2.46008   -0.00190   -0.96852
 53 O    -0.00000    0.01504    1.09831
 54 O    -0.00000    0.00410   -1.59240
 55 Ti    0.00000   -0.01217    1.98905
 56 Ti    0.00000   -0.13059   -1.20137
 57 O    -0.78846   -0.04059    0.09457
 58 O     0.78846   -0.04059    0.09457
 59 O    -0.00000    0.04198   -0.86362
 60 O     0.00000   -0.09836    0.21789
 61 Ti   -0.00000    0.01876   -0.58087
 62 Ti   -0.00000    0.18306   -0.52983
 63 O     0.00773   -0.03127    0.10718
 64 O    -0.00773   -0.03127    0.10718
 65 O     0.00000   -0.26374    0.70400
 66 O     0.00000   -0.30870    0.56265
 67 Ti   -0.00000    0.49359   -0.98432
 68 Ti   -0.00000    2.82604   -1.20486
 69 O    -0.56640   -1.70526    1.07748
 70 O     0.56640   -1.70526    1.07748
 71 O     0.00000   -0.77171    0.37976
 72 N    -0.00000    0.06082   -0.09490
 73 N     0.00000   -0.35342   -0.27557
 74 O    -0.00000    0.27234    0.47274

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.202291   24.365397    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.483738   23.478683    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.985365   25.265060    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:06:51  -2.79   +inf  -609.354816    4      1      
iter:   2  08:08:47  -2.81  -2.72  -609.506328    5      1      
iter:   3  08:10:44  -3.52  -2.92  -609.437396    4      1      
iter:   4  08:12:42  -3.86  -3.06  -609.415376    4      1      
iter:   5  08:14:40  -3.13  -3.16  -609.338994    5      1      
iter:   6  08:16:40  -3.48  -2.84  -609.374119    4      1      
iter:   7  08:18:39  -3.78  -3.44  -609.398631    3      1      
iter:   8  08:20:38  -4.23  -3.34  -609.398539    2      1      
iter:   9  08:22:37  -4.47  -3.33  -609.391159    3      1      
iter:  10  08:24:35  -4.31  -3.41  -609.371184    4      1      
iter:  11  08:26:34  -4.29  -3.74  -609.362141    3      1      
iter:  12  08:28:33  -4.80  -4.00  -609.367255    3      1      
iter:  13  08:30:32  -4.83  -3.93  -609.363097    3      1      
iter:  14  08:32:32  -5.24  -4.11  -609.364035    3      1      
iter:  15  08:34:31  -5.18  -4.10  -609.362108    3      1      
iter:  16  08:36:29  -5.47  -4.31  -609.361974    2      1      
iter:  17  08:38:26  -5.49  -4.39  -609.362050    3      1      
iter:  18  08:40:21  -5.83  -4.54  -609.362077    2      1      
iter:  19  08:42:16  -6.00  -4.62  -609.362053    2      1      
iter:  20  08:44:13  -6.13  -4.74  -609.362146    2      1      
iter:  21  08:46:10  -6.38  -4.83  -609.362163    2      1      
iter:  22  08:48:08  -6.56  -4.87  -609.362168    2      1      
iter:  23  08:50:04  -6.79  -4.97  -609.362155    2      1      
iter:  24  08:52:00  -6.94  -5.11  -609.362196    1      1      
iter:  25  08:53:56  -7.11  -5.24  -609.362177    2      1      
iter:  26  08:55:51  -7.25  -5.36  -609.362192    2      1      
iter:  27  08:57:46  -7.38  -5.50  -609.362169    2      1      
iter:  28  08:59:41  -7.50  -5.69  -609.362188    2      1      

Converged after 28 iterations.

Dipole moment: (-53.284141, -25.141604, 1.221218) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +666.066153
Potential:     -812.667699
External:        +0.000000
XC:            -493.619953
Entropy (-ST):   -0.374808
Local:          +31.046715
--------------------------
Free energy:   -609.549592
Extrapolated:  -609.362188

Fermi level: -5.50749

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.81214    0.21214
  0   296     -5.61489    0.16564
  0   297     -5.55093    0.13487
  0   298     -5.29157    0.02299

  1   295     -5.84653    0.42996
  1   296     -5.61052    0.32754
  1   297     -5.54827    0.26692
  1   298     -5.31992    0.05906



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16841
  1 Ti    0.00000   -0.04592   -3.46068
  2 Ti    0.00000   -0.00316    3.06859
  3 O    -2.45873    0.00267   -0.96852
  4 O     2.45873    0.00267   -0.96852
  5 O     0.00000   -0.00172    1.25324
  6 O    -0.00000    0.00657   -1.59215
  7 Ti    0.00000   -0.01039    1.96659
  8 Ti   -0.00000    0.02043   -1.11350
  9 O    -0.76755    0.06660    0.09450
 10 O     0.76755    0.06660    0.09450
 11 O     0.00000   -0.01013   -0.88835
 12 O    -0.00000    0.03598    0.12621
 13 Ti   -0.00000    0.48897    0.02729
 14 Ti    0.00000   -0.03865   -0.53539
 15 O    -0.13948   -0.07344    0.07844
 16 O     0.13948   -0.07344    0.07844
 17 O    -0.00000    0.29630   -1.25962
 18 O    -0.00000    0.15690    0.66464
 19 Ti   -0.00000    0.38008   -0.79572
 20 Ir    0.00000   -1.59814    1.06575
 21 O     0.25879   -0.95932   -0.04049
 22 O    -0.25879   -0.95932   -0.04049
 23 O    -0.00000    0.34303    0.24537
 24 O     0.00000   -0.00946    2.15912
 25 Ti   -0.00000    0.02027   -3.47275
 26 Ti   -0.00000    0.00390    3.06781
 27 O    -2.45597   -0.00087   -0.96686
 28 O     2.45597   -0.00087   -0.96686
 29 O     0.00000   -0.01502    1.16992
 30 O     0.00000   -0.00913   -1.59313
 31 Ti   -0.00000    0.02570    1.98991
 32 Ti   -0.00000    0.09956   -1.33989
 33 O    -0.82468   -0.04015    0.13766
 34 O     0.82468   -0.04015    0.13766
 35 O     0.00000   -0.01483   -0.86395
 36 O    -0.00000    0.07959    0.24670
 37 Ti    0.00000   -0.66246    0.02401
 38 Ti    0.00000   -0.10404   -0.62600
 39 O    -0.14938    0.09388    0.06063
 40 O     0.14938    0.09388    0.06063
 41 O    -0.00000    0.20049    0.65416
 42 O    -0.00000    0.24271    0.75634
 43 Ti    0.00000   -0.80936   -0.98772
 44 Ti    0.00000   -0.77257   -3.38579
 45 O    -0.44194    2.35595    0.87640
 46 O     0.44194    2.35595    0.87640
 47 O    -0.00000    0.27140    0.92332
 48 O    -0.00000    0.00373    2.15428
 49 Ti   -0.00000    0.02621   -3.42940
 50 Ti    0.00000   -0.00035    3.07078
 51 O    -2.45983   -0.00190   -0.96847
 52 O     2.45983   -0.00190   -0.96847
 53 O    -0.00000    0.01503    1.09792
 54 O    -0.00000    0.00409   -1.59272
 55 Ti    0.00000   -0.01222    1.98978
 56 Ti    0.00000   -0.13059   -1.20069
 57 O    -0.78855   -0.04055    0.09443
 58 O     0.78855   -0.04055    0.09443
 59 O    -0.00000    0.04196   -0.86428
 60 O     0.00000   -0.09794    0.21763
 61 Ti   -0.00000    0.01935   -0.58101
 62 Ti   -0.00000    0.18325   -0.52818
 63 O     0.00826   -0.03119    0.10684
 64 O    -0.00826   -0.03119    0.10684
 65 O     0.00000   -0.26393    0.70338
 66 O     0.00000   -0.30894    0.56084
 67 Ti   -0.00000    0.49203   -0.98079
 68 Ti   -0.00000    2.82774   -1.20431
 69 O    -0.56750   -1.70610    1.07742
 70 O     0.56750   -1.70610    1.07742
 71 O     0.00000   -0.77188    0.37800
 72 N    -0.00000    0.05189   -0.08823
 73 N    -0.00000    0.07750    0.22604
 74 O     0.00000   -0.11468   -0.00469

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.203664   24.363444    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.480688   23.477881    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.988185   25.268616    ( 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  09:08:05  -3.41   +inf  -609.338464    3      1      
iter:   2  09:10:02  -3.69  -3.12  -609.400314    4      1      
iter:   3  09:11:58  -4.38  -3.28  -609.374802    3      1      
iter:   4  09:13:54  -4.48  -3.48  -609.363795    3      1      
iter:   5  09:15:50  -4.02  -3.75  -609.349444    4      1      
iter:   6  09:17:46  -4.27  -3.58  -609.378603    3      1      
iter:   7  09:19:42  -4.88  -3.57  -609.369214    3      1      
iter:   8  09:21:38  -4.43  -3.76  -609.349189    4      1      
iter:   9  09:23:34  -4.85  -3.60  -609.360192    3      1      
iter:  10  09:25:29  -5.15  -4.25  -609.361817    2      1      
iter:  11  09:27:25  -5.49  -4.23  -609.359246    3      1      
iter:  12  09:29:21  -5.64  -4.31  -609.360534    2      1      
iter:  13  09:31:16  -5.92  -4.45  -609.360604    2      1      
iter:  14  09:33:12  -6.03  -4.50  -609.360770    2      1      
iter:  15  09:35:08  -6.27  -4.75  -609.360627    2      1      
iter:  16  09:37:03  -6.65  -4.86  -609.360648    2      1      
iter:  17  09:38:59  -6.78  -4.95  -609.360678    2      1      
iter:  18  09:40:54  -7.12  -5.17  -609.360602    2      1      
iter:  19  09:42:48  -7.27  -5.26  -609.360644    2      1      
iter:  20  09:44:42  -7.53  -5.33  -609.360617    2      1      

Converged after 20 iterations.

Dipole moment: (-53.284127, -25.141092, 1.213521) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +665.344438
Potential:     -812.113314
External:        +0.000000
XC:            -493.448050
Entropy (-ST):   -0.374412
Local:          +31.043515
--------------------------
Free energy:   -609.547823
Extrapolated:  -609.360617

Fermi level: -5.51494

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.81927    0.21211
  0   296     -5.62251    0.16570
  0   297     -5.55884    0.13512
  0   298     -5.29831    0.02285

  1   295     -5.85369    0.42992
  1   296     -5.61821    0.32775
  1   297     -5.55616    0.26738
  1   298     -5.32622    0.05847



Forces in eV/Ang:
  0 O    -0.00000    0.00518    2.16864
  1 Ti    0.00000   -0.04591   -3.46049
  2 Ti    0.00000   -0.00316    3.06865
  3 O    -2.45883    0.00267   -0.96831
  4 O     2.45883    0.00267   -0.96831
  5 O     0.00000   -0.00172    1.25337
  6 O    -0.00000    0.00656   -1.59236
  7 Ti    0.00000   -0.01034    1.96680
  8 Ti   -0.00000    0.02049   -1.11322
  9 O    -0.76752    0.06659    0.09460
 10 O     0.76752    0.06659    0.09460
 11 O     0.00000   -0.01013   -0.88843
 12 O    -0.00000    0.03620    0.12633
 13 Ti   -0.00000    0.48879    0.02750
 14 Ti    0.00000   -0.03862   -0.53459
 15 O    -0.13943   -0.07345    0.07839
 16 O     0.13943   -0.07345    0.07839
 17 O    -0.00000    0.30233   -1.26166
 18 O    -0.00000    0.15677    0.66366
 19 Ti   -0.00000    0.38028   -0.79577
 20 Ir    0.00000   -1.60741    1.07048
 21 O     0.25952   -0.96137   -0.04402
 22 O    -0.25952   -0.96137   -0.04402
 23 O    -0.00000    0.34243    0.24161
 24 O     0.00000   -0.00945    2.15943
 25 Ti   -0.00000    0.02027   -3.47255
 26 Ti   -0.00000    0.00389    3.06785
 27 O    -2.45607   -0.00087   -0.96664
 28 O     2.45607   -0.00087   -0.96664
 29 O     0.00000   -0.01502    1.17009
 30 O     0.00000   -0.00913   -1.59334
 31 Ti   -0.00000    0.02567    1.99018
 32 Ti   -0.00000    0.09949   -1.33956
 33 O    -0.82467   -0.04016    0.13782
 34 O     0.82467   -0.04016    0.13782
 35 O     0.00000   -0.01482   -0.86399
 36 O    -0.00000    0.07998    0.24683
 37 Ti    0.00000   -0.66330    0.02395
 38 Ti    0.00000   -0.10426   -0.62526
 39 O    -0.14928    0.09410    0.06055
 40 O     0.14928    0.09410    0.06055
 41 O    -0.00000    0.20046    0.65542
 42 O    -0.00000    0.24258    0.75533
 43 Ti    0.00000   -0.80884   -0.98684
 44 Ti    0.00000   -0.77521   -3.38360
 45 O    -0.44352    2.35715    0.87389
 46 O     0.44352    2.35715    0.87389
 47 O    -0.00000    0.27265    0.91901
 48 O    -0.00000    0.00373    2.15456
 49 Ti   -0.00000    0.02621   -3.42925
 50 Ti    0.00000   -0.00034    3.07083
 51 O    -2.45992   -0.00190   -0.96825
 52 O     2.45992   -0.00190   -0.96825
 53 O    -0.00000    0.01504    1.09810
 54 O    -0.00000    0.00410   -1.59293
 55 Ti    0.00000   -0.01224    1.99001
 56 Ti    0.00000   -0.13058   -1.20058
 57 O    -0.78854   -0.04053    0.09460
 58 O     0.78854   -0.04053    0.09460
 59 O    -0.00000    0.04195   -0.86434
 60 O     0.00000   -0.09787    0.21780
 61 Ti   -0.00000    0.01976   -0.58129
 62 Ti   -0.00000    0.18338   -0.52740
 63 O     0.00853   -0.03128    0.10681
 64 O    -0.00853   -0.03128    0.10681
 65 O     0.00000   -0.26413    0.70347
 66 O     0.00000   -0.30888    0.55988
 67 Ti   -0.00000    0.49089   -0.98018
 68 Ti   -0.00000    2.82812   -1.20577
 69 O    -0.56816   -1.70685    1.07574
 70 O     0.56816   -1.70685    1.07574
 71 O     0.00000   -0.77186    0.37551
 72 N    -0.00000    0.12890    0.07047
 73 N    -0.00000    0.23682    0.37511
 74 O     0.00000   -0.35331   -0.29524

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.205684   24.363818    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.483179   23.482797    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.984209   25.265430    ( 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  10:10:05  -3.17   +inf  -609.429808    3      1      
iter:   2  10:12:01  -3.86  -3.14  -609.375940    3      1      
iter:   3  10:13:57  -4.27  -3.33  -609.374653    2      1      
iter:   4  10:15:54  -4.30  -3.51  -609.366044    3      1      
iter:   5  10:17:53  -3.99  -3.69  -609.368117    3      1      
iter:   6  10:19:51  -3.91  -3.79  -609.340774    3      1      
iter:   7  10:21:50  -4.24  -3.24  -609.368986    3      1      
iter:   8  10:23:49  -4.88  -3.92  -609.364451    3      1      
iter:   9  10:25:48  -4.93  -4.10  -609.360099    3      1      
iter:  10  10:27:47  -5.29  -4.02  -609.360515    3      1      
iter:  11  10:29:46  -5.54  -4.13  -609.362451    3      1      
iter:  12  10:31:43  -5.78  -4.31  -609.362604    3      1      
iter:  13  10:33:43  -5.84  -4.40  -609.362786    3      1      
iter:  14  10:35:42  -5.99  -4.56  -609.362834    2      1      
iter:  15  10:37:41  -6.37  -4.89  -609.362842    2      1      
iter:  16  10:39:40  -6.51  -4.94  -609.362890    2      1      
iter:  17  10:41:38  -6.72  -5.02  -609.362822    2      1      
iter:  18  10:43:37  -7.09  -5.06  -609.362888    2      1      
iter:  19  10:45:36  -7.23  -5.16  -609.362829    2      1      
iter:  20  10:47:35  -7.51  -5.24  -609.362846    2      1      

Converged after 20 iterations.

Dipole moment: (-53.284180, -25.141993, 1.224363) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +666.449571
Potential:     -812.972462
External:        +0.000000
XC:            -493.703143
Entropy (-ST):   -0.374987
Local:          +31.050680
--------------------------
Free energy:   -609.550339
Extrapolated:  -609.362846

Fermi level: -5.50421

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80921    0.21217
  0   296     -5.61122    0.16547
  0   297     -5.54744    0.13476
  0   298     -5.28931    0.02321

  1   295     -5.84357    0.43000
  1   296     -5.60716    0.32747
  1   297     -5.54478    0.26669
  1   298     -5.31698    0.05923



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16806
  1 Ti    0.00000   -0.04594   -3.46228
  2 Ti    0.00000   -0.00317    3.06837
  3 O    -2.45883    0.00267   -0.96857
  4 O     2.45883    0.00267   -0.96857
  5 O     0.00000   -0.00172    1.25339
  6 O    -0.00000    0.00657   -1.59209
  7 Ti    0.00000   -0.01038    1.96607
  8 Ti   -0.00000    0.02042   -1.11447
  9 O    -0.76760    0.06662    0.09467
 10 O     0.76760    0.06662    0.09467
 11 O     0.00000   -0.01012   -0.88786
 12 O    -0.00000    0.03599    0.12730
 13 Ti   -0.00000    0.48813    0.02641
 14 Ti    0.00000   -0.03874   -0.53616
 15 O    -0.13950   -0.07330    0.07877
 16 O     0.13950   -0.07330    0.07877
 17 O    -0.00000    0.29310   -1.25655
 18 O    -0.00000    0.15708    0.66565
 19 Ti   -0.00000    0.37972   -0.79578
 20 Ir    0.00000   -1.59248    1.05692
 21 O     0.25740   -0.95618   -0.03682
 22 O    -0.25740   -0.95618   -0.03682
 23 O    -0.00000    0.34354    0.24900
 24 O     0.00000   -0.00944    2.15883
 25 Ti   -0.00000    0.02027   -3.47438
 26 Ti   -0.00000    0.00390    3.06760
 27 O    -2.45607   -0.00087   -0.96691
 28 O     2.45607   -0.00087   -0.96691
 29 O     0.00000   -0.01503    1.17007
 30 O     0.00000   -0.00914   -1.59308
 31 Ti   -0.00000    0.02568    1.98940
 32 Ti   -0.00000    0.09957   -1.34085
 33 O    -0.82473   -0.04018    0.13785
 34 O     0.82473   -0.04018    0.13785
 35 O     0.00000   -0.01485   -0.86345
 36 O    -0.00000    0.07946    0.24759
 37 Ti    0.00000   -0.66193    0.02301
 38 Ti    0.00000   -0.10391   -0.62671
 39 O    -0.14931    0.09376    0.06102
 40 O     0.14931    0.09376    0.06102
 41 O    -0.00000    0.20019    0.65473
 42 O    -0.00000    0.24250    0.75729
 43 Ti    0.00000   -0.80963   -0.98812
 44 Ti    0.00000   -0.76881   -3.39087
 45 O    -0.44446    2.35096    0.88202
 46 O     0.44446    2.35096    0.88202
 47 O    -0.00000    0.27040    0.92610
 48 O    -0.00000    0.00370    2.15396
 49 Ti   -0.00000    0.02622   -3.43104
 50 Ti    0.00000   -0.00035    3.07057
 51 O    -2.45993   -0.00190   -0.96852
 52 O     2.45993   -0.00190   -0.96852
 53 O    -0.00000    0.01503    1.09803
 54 O    -0.00000    0.00409   -1.59266
 55 Ti    0.00000   -0.01219    1.98926
 56 Ti    0.00000   -0.13056   -1.20158
 57 O    -0.78859   -0.04056    0.09461
 58 O     0.78859   -0.04056    0.09461
 59 O    -0.00000    0.04196   -0.86381
 60 O     0.00000   -0.09788    0.21815
 61 Ti   -0.00000    0.01946   -0.58135
 62 Ti   -0.00000    0.18321   -0.52886
 63 O     0.00814   -0.03124    0.10712
 64 O    -0.00814   -0.03124    0.10712
 65 O     0.00000   -0.26372    0.70395
 66 O     0.00000   -0.30877    0.56171
 67 Ti   -0.00000    0.49260   -0.98119
 68 Ti   -0.00000    2.82729   -1.20431
 69 O    -0.56688   -1.70543    1.07778
 70 O     0.56688   -1.70543    1.07778
 71 O     0.00000   -0.77139    0.37984
 72 N    -0.00000    0.05322    0.05746
 73 N     0.00000   -0.03994    0.01211
 74 O     0.00000   -0.02920    0.05964

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.208909   24.363906    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.483285   23.486848    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.982511   25.264355    ( 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  11:07:50  -3.63   +inf  -609.388689    3      1      
iter:   2  11:09:46  -4.21  -3.42  -609.360276    3      1      
iter:   3  11:11:43  -4.65  -3.60  -609.365416    3      1      
iter:   4  11:13:38  -4.64  -3.81  -609.362533    3      1      
iter:   5  11:15:33  -4.51  -4.06  -609.362124    3      1      
iter:   6  11:17:29  -5.01  -4.14  -609.363503    3      1      
iter:   7  11:19:27  -5.14  -4.34  -609.362038    3      1      
iter:   8  11:21:23  -5.50  -4.36  -609.362196    3      1      
iter:   9  11:23:21  -5.69  -4.42  -609.362089    2      1      
iter:  10  11:25:18  -5.84  -4.58  -609.361992    2      1      
iter:  11  11:27:16  -6.31  -4.63  -609.362167    2      1      
iter:  12  11:29:36  -6.47  -4.69  -609.361948    2      1      
iter:  13  11:31:31  -6.61  -4.84  -609.362136    2      1      
iter:  14  11:33:25  -6.79  -5.03  -609.362005    2      1      
iter:  15  11:35:20  -6.99  -5.15  -609.362072    2      1      
iter:  16  11:37:16  -7.25  -5.21  -609.362069    2      1      
iter:  17  11:39:10  -7.37  -5.33  -609.362012    2      1      
iter:  18  11:41:04  -7.60  -5.44  -609.362052    2      1      

Converged after 18 iterations.

Dipole moment: (-53.284159, -25.142395, 1.232134) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +666.995779
Potential:     -813.399628
External:        +0.000000
XC:            -493.820339
Entropy (-ST):   -0.375398
Local:          +31.049835
--------------------------
Free energy:   -609.549751
Extrapolated:  -609.362052

Fermi level: -5.49685

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80209    0.21220
  0   296     -5.60340    0.16528
  0   297     -5.53975    0.13459
  0   298     -5.28320    0.02347

  1   295     -5.83643    0.43003
  1   296     -5.59959    0.32730
  1   297     -5.53711    0.26637
  1   298     -5.31041    0.05964



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16828
  1 Ti    0.00000   -0.04595   -3.46225
  2 Ti    0.00000   -0.00317    3.06820
  3 O    -2.45892    0.00267   -0.96857
  4 O     2.45892    0.00267   -0.96857
  5 O     0.00000   -0.00172    1.25390
  6 O    -0.00000    0.00657   -1.59164
  7 Ti    0.00000   -0.01035    1.96571
  8 Ti   -0.00000    0.02043   -1.11525
  9 O    -0.76756    0.06666    0.09470
 10 O     0.76756    0.06666    0.09470
 11 O     0.00000   -0.01011   -0.88745
 12 O    -0.00000    0.03605    0.12817
 13 Ti   -0.00000    0.48744    0.02590
 14 Ti    0.00000   -0.03885   -0.53666
 15 O    -0.13966   -0.07321    0.07885
 16 O     0.13966   -0.07321    0.07885
 17 O    -0.00000    0.28999   -1.25375
 18 O    -0.00000    0.15715    0.66626
 19 Ti   -0.00000    0.37916   -0.79738
 20 Ir    0.00000   -1.58473    1.04842
 21 O     0.25630   -0.95368   -0.03464
 22 O    -0.25630   -0.95368   -0.03464
 23 O    -0.00000    0.34374    0.24930
 24 O     0.00000   -0.00945    2.15905
 25 Ti   -0.00000    0.02027   -3.47435
 26 Ti   -0.00000    0.00390    3.06742
 27 O    -2.45616   -0.00087   -0.96691
 28 O     2.45616   -0.00087   -0.96691
 29 O     0.00000   -0.01506    1.17055
 30 O     0.00000   -0.00915   -1.59263
 31 Ti   -0.00000    0.02564    1.98903
 32 Ti   -0.00000    0.09957   -1.34161
 33 O    -0.82470   -0.04019    0.13790
 34 O     0.82470   -0.04019    0.13790
 35 O     0.00000   -0.01488   -0.86306
 36 O    -0.00000    0.07920    0.24838
 37 Ti    0.00000   -0.66011    0.02200
 38 Ti    0.00000   -0.10360   -0.62696
 39 O    -0.14925    0.09363    0.06113
 40 O     0.14925    0.09363    0.06113
 41 O    -0.00000    0.19986    0.65470
 42 O    -0.00000    0.24248    0.75797
 43 Ti    0.00000   -0.80999   -0.99092
 44 Ti    0.00000   -0.76543   -3.39537
 45 O    -0.44543    2.34708    0.88426
 46 O     0.44543    2.34708    0.88426
 47 O    -0.00000    0.27010    0.92778
 48 O    -0.00000    0.00371    2.15418
 49 Ti   -0.00000    0.02623   -3.43102
 50 Ti    0.00000   -0.00034    3.07039
 51 O    -2.46003   -0.00190   -0.96853
 52 O     2.46003   -0.00190   -0.96853
 53 O    -0.00000    0.01505    1.09847
 54 O    -0.00000    0.00410   -1.59221
 55 Ti    0.00000   -0.01217    1.98889
 56 Ti    0.00000   -0.13055   -1.20212
 57 O    -0.78855   -0.04060    0.09466
 58 O     0.78855   -0.04060    0.09466
 59 O    -0.00000    0.04199   -0.86345
 60 O     0.00000   -0.09798    0.21849
 61 Ti   -0.00000    0.01921   -0.58107
 62 Ti   -0.00000    0.18305   -0.52920
 63 O     0.00801   -0.03128    0.10723
 64 O    -0.00801   -0.03128    0.10723
 65 O     0.00000   -0.26364    0.70400
 66 O     0.00000   -0.30876    0.56241
 67 Ti   -0.00000    0.49361   -0.98338
 68 Ti   -0.00000    2.82619   -1.20460
 69 O    -0.56615   -1.70472    1.07805
 70 O     0.56615   -1.70472    1.07805
 71 O     0.00000   -0.77162    0.38007
 72 N     0.00000   -0.09975   -0.03516
 73 N     0.00000   -0.11713   -0.08994
 74 O    -0.00000    0.18305    0.28336

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.211995   24.363082    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.481707   23.490291    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.983383   25.265657    ( 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  12:12:19  -3.90   +inf  -609.360323    2      1      
iter:   2  12:14:13  -4.51  -4.29  -609.362875    3      1      
iter:   3  12:16:08  -4.87  -4.42  -609.361748    3      1      
iter:   4  12:18:02  -4.94  -4.56  -609.362151    2      1      
iter:   5  12:19:58  -5.43  -4.67  -609.362026    2      1      
iter:   6  12:21:55  -5.74  -4.77  -609.362131    2      1      
iter:   7  12:23:51  -5.99  -4.84  -609.362040    2      1      
iter:   8  12:25:47  -6.21  -4.93  -609.362176    2      1      
iter:   9  12:27:44  -6.64  -5.17  -609.361926    2      1      
iter:  10  12:29:41  -6.89  -5.27  -609.362079    2      1      
iter:  11  12:31:38  -7.21  -5.35  -609.362038    2      1      
iter:  12  12:33:34  -7.45  -5.39  -609.362057    2      1      

Converged after 12 iterations.

Dipole moment: (-53.284129, -25.142357, 1.232502) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +667.007919
Potential:     -813.415277
External:        +0.000000
XC:            -493.814711
Entropy (-ST):   -0.375475
Local:          +31.047750
--------------------------
Free energy:   -609.549794
Extrapolated:  -609.362057

Fermi level: -5.49631

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80173    0.21221
  0   296     -5.60264    0.16519
  0   297     -5.53912    0.13454
  0   298     -5.28328    0.02360

  1   295     -5.83607    0.43006
  1   296     -5.59906    0.32730
  1   297     -5.53647    0.26626
  1   298     -5.30994    0.05968



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16889
  1 Ti    0.00000   -0.04597   -3.46178
  2 Ti    0.00000   -0.00317    3.06873
  3 O    -2.45907    0.00267   -0.96815
  4 O     2.45907    0.00267   -0.96815
  5 O     0.00000   -0.00171    1.25462
  6 O    -0.00000    0.00657   -1.59150
  7 Ti    0.00000   -0.01041    1.96578
  8 Ti   -0.00000    0.02043   -1.11530
  9 O    -0.76756    0.06667    0.09490
 10 O     0.76756    0.06667    0.09490
 11 O     0.00000   -0.01010   -0.88737
 12 O    -0.00000    0.03615    0.12881
 13 Ti   -0.00000    0.48680    0.02527
 14 Ti    0.00000   -0.03901   -0.53747
 15 O    -0.13959   -0.07311    0.07877
 16 O     0.13959   -0.07311    0.07877
 17 O    -0.00000    0.29042   -1.25338
 18 O    -0.00000    0.15713    0.66552
 19 Ti   -0.00000    0.37919   -0.79790
 20 Ir    0.00000   -1.58417    1.04589
 21 O     0.25560   -0.95190   -0.03409
 22 O    -0.25560   -0.95190   -0.03409
 23 O    -0.00000    0.34373    0.24838
 24 O     0.00000   -0.00946    2.15968
 25 Ti   -0.00000    0.02029   -3.47390
 26 Ti   -0.00000    0.00390    3.06794
 27 O    -2.45630   -0.00087   -0.96649
 28 O     2.45630   -0.00087   -0.96649
 29 O     0.00000   -0.01507    1.17128
 30 O     0.00000   -0.00915   -1.59249
 31 Ti   -0.00000    0.02568    1.98910
 32 Ti   -0.00000    0.09960   -1.34162
 33 O    -0.82470   -0.04019    0.13811
 34 O     0.82470   -0.04019    0.13811
 35 O     0.00000   -0.01489   -0.86295
 36 O    -0.00000    0.07925    0.24879
 37 Ti    0.00000   -0.65937    0.02024
 38 Ti    0.00000   -0.10348   -0.62790
 39 O    -0.14908    0.09354    0.06100
 40 O     0.14908    0.09354    0.06100
 41 O    -0.00000    0.19958    0.65436
 42 O    -0.00000    0.24248    0.75735
 43 Ti    0.00000   -0.81043   -0.99137
 44 Ti    0.00000   -0.76449   -3.39611
 45 O    -0.44744    2.34336    0.88593
 46 O     0.44744    2.34336    0.88593
 47 O    -0.00000    0.27038    0.92670
 48 O    -0.00000    0.00372    2.15479
 49 Ti   -0.00000    0.02624   -3.43054
 50 Ti    0.00000   -0.00034    3.07092
 51 O    -2.46017   -0.00190   -0.96810
 52 O     2.46017   -0.00190   -0.96810
 53 O    -0.00000    0.01505    1.09916
 54 O    -0.00000    0.00410   -1.59208
 55 Ti    0.00000   -0.01216    1.98899
 56 Ti    0.00000   -0.13057   -1.20204
 57 O    -0.78856   -0.04061    0.09488
 58 O     0.78856   -0.04061    0.09488
 59 O    -0.00000    0.04199   -0.86337
 60 O     0.00000   -0.09797    0.21868
 61 Ti   -0.00000    0.01964   -0.58198
 62 Ti   -0.00000    0.18307   -0.53015
 63 O     0.00803   -0.03130    0.10703
 64 O    -0.00803   -0.03130    0.10703
 65 O     0.00000   -0.26355    0.70362
 66 O     0.00000   -0.30868    0.56183
 67 Ti   -0.00000    0.49381   -0.98409
 68 Ti   -0.00000    2.82530   -1.20562
 69 O    -0.56578   -1.70435    1.07734
 70 O     0.56578   -1.70435    1.07734
 71 O     0.00000   -0.77170    0.37904
 72 N     0.00000   -0.11095    0.07253
 73 N     0.00000   -0.12202   -0.12417
 74 O    -0.00000    0.18333    0.25288

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.214786   24.362938    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.479833   23.493176    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.984808   25.267116    ( 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  13:15:32  -3.96   +inf  -609.354898    3      1      
iter:   2  13:17:28  -4.54  -3.83  -609.366464    3      1      
iter:   3  13:19:24  -4.96  -4.02  -609.362769    3      1      
iter:   4  13:21:22  -5.13  -4.26  -609.362420    3      1      
iter:   5  13:23:21  -5.20  -4.47  -609.361839    3      1      
iter:   6  13:25:19  -5.76  -4.53  -609.363135    3      1      
iter:   7  13:27:18  -5.81  -4.58  -609.362131    3      1      
iter:   8  13:29:17  -6.14  -4.84  -609.362324    2      1      
iter:   9  13:31:16  -6.22  -4.84  -609.362261    2      1      
iter:  10  13:33:15  -6.65  -5.03  -609.362299    2      1      
iter:  11  13:35:14  -7.01  -5.08  -609.362193    2      1      
iter:  12  13:37:13  -7.13  -5.21  -609.362305    2      1      
iter:  13  13:39:12  -7.49  -5.41  -609.362227    2      1      

Converged after 13 iterations.

Dipole moment: (-53.284126, -25.141824, 1.232588) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +666.889740
Potential:     -813.332235
External:        +0.000000
XC:            -493.779696
Entropy (-ST):   -0.375554
Local:          +31.047740
--------------------------
Free energy:   -609.550004
Extrapolated:  -609.362227

Fermi level: -5.49629

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80166    0.21221
  0   296     -5.60246    0.16512
  0   297     -5.53916    0.13457
  0   298     -5.28360    0.02367

  1   295     -5.83596    0.43004
  1   296     -5.59901    0.32728
  1   297     -5.53651    0.26632
  1   298     -5.30985    0.05964



Forces in eV/Ang:
  0 O    -0.00000    0.00518    2.16893
  1 Ti    0.00000   -0.04597   -3.46232
  2 Ti    0.00000   -0.00317    3.06827
  3 O    -2.45924    0.00267   -0.96824
  4 O     2.45924    0.00267   -0.96824
  5 O     0.00000   -0.00171    1.25464
  6 O    -0.00000    0.00657   -1.59134
  7 Ti    0.00000   -0.01038    1.96520
  8 Ti   -0.00000    0.02046   -1.11623
  9 O    -0.76758    0.06668    0.09471
 10 O     0.76758    0.06668    0.09471
 11 O     0.00000   -0.01010   -0.88737
 12 O    -0.00000    0.03622    0.12929
 13 Ti   -0.00000    0.48596    0.02501
 14 Ti    0.00000   -0.03900   -0.53702
 15 O    -0.13944   -0.07310    0.07882
 16 O     0.13944   -0.07310    0.07882
 17 O    -0.00000    0.29118   -1.25111
 18 O    -0.00000    0.15712    0.66542
 19 Ti   -0.00000    0.37910   -0.79824
 20 Ir    0.00000   -1.58415    1.04076
 21 O     0.25456   -0.95070   -0.03410
 22 O    -0.25456   -0.95070   -0.03410
 23 O    -0.00000    0.34358    0.24688
 24 O     0.00000   -0.00946    2.15969
 25 Ti   -0.00000    0.02030   -3.47444
 26 Ti   -0.00000    0.00390    3.06747
 27 O    -2.45647   -0.00087   -0.96658
 28 O     2.45647   -0.00087   -0.96658
 29 O     0.00000   -0.01508    1.17129
 30 O     0.00000   -0.00915   -1.59233
 31 Ti   -0.00000    0.02566    1.98854
 32 Ti   -0.00000    0.09958   -1.34251
 33 O    -0.82473   -0.04019    0.13793
 34 O     0.82473   -0.04019    0.13793
 35 O     0.00000   -0.01488   -0.86295
 36 O    -0.00000    0.07921    0.24919
 37 Ti    0.00000   -0.65827    0.01992
 38 Ti    0.00000   -0.10340   -0.62732
 39 O    -0.14881    0.09361    0.06107
 40 O     0.14881    0.09361    0.06107
 41 O    -0.00000    0.19923    0.65529
 42 O    -0.00000    0.24232    0.75729
 43 Ti    0.00000   -0.81050   -0.99205
 44 Ti    0.00000   -0.76437   -3.39778
 45 O    -0.44932    2.34123    0.88613
 46 O     0.44932    2.34123    0.88613
 47 O    -0.00000    0.27077    0.92576
 48 O    -0.00000    0.00372    2.15481
 49 Ti   -0.00000    0.02625   -3.43109
 50 Ti    0.00000   -0.00034    3.07045
 51 O    -2.46033   -0.00190   -0.96820
 52 O     2.46033   -0.00190   -0.96820
 53 O    -0.00000    0.01505    1.09915
 54 O    -0.00000    0.00410   -1.59191
 55 Ti    0.00000   -0.01217    1.98842
 56 Ti    0.00000   -0.13058   -1.20288
 57 O    -0.78860   -0.04061    0.09471
 58 O     0.78860   -0.04061    0.09471
 59 O    -0.00000    0.04198   -0.86338
 60 O     0.00000   -0.09786    0.21885
 61 Ti   -0.00000    0.01955   -0.58165
 62 Ti   -0.00000    0.18295   -0.52966
 63 O     0.00823   -0.03136    0.10713
 64 O    -0.00823   -0.03136    0.10713
 65 O     0.00000   -0.26352    0.70383
 66 O     0.00000   -0.30859    0.56184
 67 Ti   -0.00000    0.49375   -0.98459
 68 Ti   -0.00000    2.82495   -1.20599
 69 O    -0.56583   -1.70428    1.07654
 70 O     0.56583   -1.70428    1.07654
 71 O     0.00000   -0.77173    0.37826
 72 N     0.00000   -0.15244    0.06451
 73 N     0.00000   -0.05775   -0.06449
 74 O    -0.00000    0.17797    0.22184

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.217081   24.362669    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.478391   23.496456    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.986424   25.268616    ( 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  14:13:53  -4.01   +inf  -609.358759    3      1      
iter:   2  14:15:50  -4.63  -4.01  -609.364345    3      1      
iter:   3  14:17:45  -4.97  -4.15  -609.361889    3      1      
iter:   4  14:19:41  -4.89  -4.36  -609.362248    3      1      
iter:   5  14:21:38  -5.42  -4.49  -609.362307    2      1      
iter:   6  14:23:35  -5.89  -4.63  -609.362495    2      1      
iter:   7  14:25:31  -6.03  -4.78  -609.362365    2      1      
iter:   8  14:27:26  -6.17  -4.81  -609.362508    2      1      
iter:   9  14:29:22  -6.55  -4.94  -609.362193    2      1      
iter:  10  14:31:17  -6.79  -5.11  -609.362366    2      1      
iter:  11  14:33:12  -7.28  -5.19  -609.362357    2      1      
iter:  12  14:35:07  -7.53  -5.28  -609.362350    2      1      

Converged after 12 iterations.

Dipole moment: (-53.284141, -25.141674, 1.231495) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +666.806280
Potential:     -813.272885
External:        +0.000000
XC:            -493.755263
Entropy (-ST):   -0.375473
Local:          +31.047254
--------------------------
Free energy:   -609.550087
Extrapolated:  -609.362350

Fermi level: -5.49718

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80270    0.21222
  0   296     -5.60326    0.16508
  0   297     -5.54005    0.13457
  0   298     -5.28471    0.02372

  1   295     -5.83699    0.43006
  1   296     -5.59994    0.32731
  1   297     -5.53740    0.26632
  1   298     -5.31058    0.05956



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16917
  1 Ti    0.00000   -0.04600   -3.46256
  2 Ti    0.00000   -0.00317    3.06825
  3 O    -2.45914    0.00267   -0.96798
  4 O     2.45914    0.00267   -0.96798
  5 O     0.00000   -0.00171    1.25506
  6 O    -0.00000    0.00657   -1.59106
  7 Ti    0.00000   -0.01042    1.96515
  8 Ti   -0.00000    0.02045   -1.11654
  9 O    -0.76763    0.06669    0.09495
 10 O     0.76763    0.06669    0.09495
 11 O     0.00000   -0.01010   -0.88718
 12 O    -0.00000    0.03623    0.13010
 13 Ti   -0.00000    0.48486    0.02419
 14 Ti    0.00000   -0.03904   -0.53740
 15 O    -0.13926   -0.07301    0.07877
 16 O     0.13926   -0.07301    0.07877
 17 O    -0.00000    0.29080   -1.25096
 18 O    -0.00000    0.15708    0.66509
 19 Ti   -0.00000    0.37945   -0.79692
 20 Ir    0.00000   -1.58445    1.04148
 21 O     0.25346   -0.94837   -0.03162
 22 O    -0.25346   -0.94837   -0.03162
 23 O    -0.00000    0.34382    0.24749
 24 O     0.00000   -0.00947    2.15995
 25 Ti   -0.00000    0.02032   -3.47469
 26 Ti   -0.00000    0.00390    3.06746
 27 O    -2.45637   -0.00087   -0.96632
 28 O     2.45637   -0.00087   -0.96632
 29 O     0.00000   -0.01509    1.17170
 30 O     0.00000   -0.00915   -1.59205
 31 Ti   -0.00000    0.02570    1.98848
 32 Ti   -0.00000    0.09959   -1.34275
 33 O    -0.82477   -0.04020    0.13816
 34 O     0.82477   -0.04020    0.13816
 35 O     0.00000   -0.01489   -0.86277
 36 O    -0.00000    0.07912    0.24971
 37 Ti    0.00000   -0.65755    0.01868
 38 Ti    0.00000   -0.10328   -0.62769
 39 O    -0.14864    0.09350    0.06102
 40 O     0.14864    0.09350    0.06102
 41 O    -0.00000    0.19905    0.65538
 42 O    -0.00000    0.24233    0.75697
 43 Ti    0.00000   -0.81085   -0.99017
 44 Ti    0.00000   -0.76429   -3.39530
 45 O    -0.45177    2.33760    0.89050
 46 O     0.45177    2.33760    0.89050
 47 O    -0.00000    0.27033    0.92614
 48 O    -0.00000    0.00372    2.15506
 49 Ti   -0.00000    0.02625   -3.43131
 50 Ti    0.00000   -0.00035    3.07044
 51 O    -2.46024   -0.00190   -0.96793
 52 O     2.46024   -0.00190   -0.96793
 53 O    -0.00000    0.01506    1.09953
 54 O    -0.00000    0.00410   -1.59163
 55 Ti    0.00000   -0.01217    1.98838
 56 Ti    0.00000   -0.13058   -1.20311
 57 O    -0.78865   -0.04061    0.09493
 58 O     0.78865   -0.04061    0.09493
 59 O    -0.00000    0.04199   -0.86321
 60 O     0.00000   -0.09768    0.21923
 61 Ti   -0.00000    0.01985   -0.58200
 62 Ti   -0.00000    0.18284   -0.53000
 63 O     0.00827   -0.03135    0.10705
 64 O    -0.00827   -0.03135    0.10705
 65 O     0.00000   -0.26337    0.70360
 66 O     0.00000   -0.30860    0.56149
 67 Ti   -0.00000    0.49376   -0.98387
 68 Ti   -0.00000    2.82418   -1.20516
 69 O    -0.56578   -1.70395    1.07673
 70 O     0.56578   -1.70395    1.07673
 71 O     0.00000   -0.77136    0.37855
 72 N     0.00000   -0.10635    0.17687
 73 N     0.00000   -0.07627   -0.12388
 74 O    -0.00000    0.14176    0.15485

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.220503   24.367732    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.475690   23.495034    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.986986   25.267783    ( 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  15:09:59  -3.33   +inf  -609.345702    2      1      
iter:   2  15:11:54  -3.76  -3.19  -609.383779    4      1      
iter:   3  15:13:50  -4.18  -3.34  -609.365628    3      1      
iter:   4  15:15:46  -3.86  -3.54  -609.353401    3      1      
iter:   5  15:17:40  -4.04  -3.54  -609.352713    3      1      
iter:   6  15:19:34  -4.31  -3.72  -609.373641    3      1      
iter:   7  15:21:28  -4.38  -3.55  -609.356025    4      1      
iter:   8  15:23:22  -4.87  -4.11  -609.357587    2      1      
iter:   9  15:25:16  -4.95  -4.17  -609.357547    3      1      
iter:  10  15:27:11  -5.34  -4.42  -609.357507    2      1      
iter:  11  15:29:08  -5.79  -4.43  -609.357242    2      1      
iter:  12  15:31:00  -5.91  -4.54  -609.357479    3      1      
iter:  13  15:32:49  -6.46  -4.76  -609.357357    2      1      
iter:  14  15:34:39  -6.42  -4.85  -609.357456    2      1      
iter:  15  15:36:28  -6.86  -5.03  -609.357396    2      1      
iter:  16  15:38:20  -7.11  -5.15  -609.357466    2      1      
iter:  17  15:40:05  -7.30  -5.18  -609.357364    1      1      
iter:  18  15:41:48  -7.49  -5.36  -609.357419    2      1      

Converged after 18 iterations.

Dipole moment: (-53.284108, -25.137980, 1.244194) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +666.208548
Potential:     -812.782787
External:        +0.000000
XC:            -493.642365
Entropy (-ST):   -0.375845
Local:          +31.047107
--------------------------
Free energy:   -609.545341
Extrapolated:  -609.357419

Fermi level: -5.48522

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79099    0.21225
  0   296     -5.59102    0.16496
  0   297     -5.52784    0.13443
  0   298     -5.27347    0.02387

  1   295     -5.82528    0.43010
  1   296     -5.58764    0.32701
  1   297     -5.52520    0.26606
  1   298     -5.29950    0.06001



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16858
  1 Ti    0.00000   -0.04600   -3.46244
  2 Ti    0.00000   -0.00316    3.06838
  3 O    -2.45923    0.00268   -0.96850
  4 O     2.45923    0.00268   -0.96850
  5 O     0.00000   -0.00171    1.25491
  6 O    -0.00000    0.00657   -1.59129
  7 Ti    0.00000   -0.01039    1.96568
  8 Ti   -0.00000    0.02045   -1.11583
  9 O    -0.76753    0.06669    0.09501
 10 O     0.76753    0.06669    0.09501
 11 O     0.00000   -0.01011   -0.88736
 12 O    -0.00000    0.03607    0.12974
 13 Ti   -0.00000    0.48427    0.02413
 14 Ti    0.00000   -0.03894   -0.53617
 15 O    -0.13918   -0.07300    0.07888
 16 O     0.13918   -0.07300    0.07888
 17 O    -0.00000    0.29023   -1.24880
 18 O    -0.00000    0.15670    0.66454
 19 Ti   -0.00000    0.38278   -0.79494
 20 Ir    0.00000   -1.57679    1.04974
 21 O     0.25334   -0.94907   -0.03334
 22 O    -0.25334   -0.94907   -0.03334
 23 O    -0.00000    0.34392    0.24422
 24 O     0.00000   -0.00947    2.15933
 25 Ti   -0.00000    0.02032   -3.47456
 26 Ti   -0.00000    0.00389    3.06757
 27 O    -2.45647   -0.00087   -0.96683
 28 O     2.45647   -0.00087   -0.96683
 29 O     0.00000   -0.01509    1.17152
 30 O     0.00000   -0.00915   -1.59227
 31 Ti   -0.00000    0.02569    1.98902
 32 Ti   -0.00000    0.09958   -1.34191
 33 O    -0.82466   -0.04021    0.13820
 34 O     0.82466   -0.04021    0.13820
 35 O     0.00000   -0.01489   -0.86289
 36 O    -0.00000    0.07903    0.24926
 37 Ti    0.00000   -0.65665    0.01908
 38 Ti    0.00000   -0.10318   -0.62684
 39 O    -0.14872    0.09342    0.06107
 40 O     0.14872    0.09342    0.06107
 41 O    -0.00000    0.19913    0.65424
 42 O    -0.00000    0.24296    0.75668
 43 Ti    0.00000   -0.81533   -0.98985
 44 Ti    0.00000   -0.76894   -3.40138
 45 O    -0.44955    2.33862    0.88626
 46 O     0.44955    2.33862    0.88626
 47 O    -0.00000    0.27161    0.92969
 48 O    -0.00000    0.00372    2.15446
 49 Ti   -0.00000    0.02625   -3.43119
 50 Ti    0.00000   -0.00034    3.07055
 51 O    -2.46034   -0.00190   -0.96845
 52 O     2.46034   -0.00190   -0.96845
 53 O    -0.00000    0.01507    1.09939
 54 O    -0.00000    0.00410   -1.59185
 55 Ti    0.00000   -0.01219    1.98894
 56 Ti    0.00000   -0.13059   -1.20242
 57 O    -0.78853   -0.04060    0.09501
 58 O     0.78853   -0.04060    0.09501
 59 O    -0.00000    0.04200   -0.86330
 60 O     0.00000   -0.09743    0.21910
 61 Ti   -0.00000    0.01946   -0.58113
 62 Ti   -0.00000    0.18260   -0.52930
 63 O     0.00800   -0.03127    0.10713
 64 O    -0.00800   -0.03127    0.10713
 65 O     0.00000   -0.26317    0.70313
 66 O     0.00000   -0.30895    0.56139
 67 Ti   -0.00000    0.49531   -0.98465
 68 Ti   -0.00000    2.82524   -1.20359
 69 O    -0.56530   -1.70349    1.07810
 70 O     0.56530   -1.70349    1.07810
 71 O     0.00000   -0.77318    0.37912
 72 N     0.00000   -0.96409   -0.88716
 73 N    -0.00000    0.51114    0.61978
 74 O    -0.00000    0.43159    0.51716

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.221050   24.368025    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.474323   23.496989    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.989894   25.269618    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:14:42  -4.03   +inf  -609.347874    3      1      
iter:   2  16:16:40  -4.55  -3.53  -609.368733    3      1      
iter:   3  16:18:38  -5.00  -3.69  -609.360384    3      1      
iter:   4  16:20:37  -4.78  -3.94  -609.358171    3      1      
iter:   5  16:22:35  -4.89  -4.10  -609.358249    3      1      
iter:   6  16:24:34  -5.58  -4.27  -609.361203    3      1      
iter:   7  16:26:32  -5.55  -4.30  -609.358901    3      1      
iter:   8  16:28:29  -5.89  -4.60  -609.359257    2      1      
iter:   9  16:30:28  -5.91  -4.60  -609.359069    3      1      
iter:  10  16:32:26  -6.20  -4.78  -609.359181    2      1      
iter:  11  16:34:25  -6.60  -4.78  -609.359123    2      1      
iter:  12  16:36:24  -6.88  -4.84  -609.359113    2      1      
iter:  13  16:38:22  -6.95  -5.09  -609.359222    2      1      
iter:  14  16:40:21  -7.29  -5.24  -609.359112    2      1      
iter:  15  16:42:20  -7.46  -5.39  -609.359179    1      1      

Converged after 15 iterations.

Dipole moment: (-53.284113, -25.138091, 1.239906) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +665.946224
Potential:     -812.588059
External:        +0.000000
XC:            -493.573824
Entropy (-ST):   -0.375599
Local:          +31.044280
--------------------------
Free energy:   -609.546978
Extrapolated:  -609.359179

Fermi level: -5.48915

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79497    0.21225
  0   296     -5.59503    0.16499
  0   297     -5.53193    0.13452
  0   298     -5.27698    0.02378

  1   295     -5.82927    0.43011
  1   296     -5.59161    0.32705
  1   297     -5.52929    0.26623
  1   298     -5.30297    0.05977



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16931
  1 Ti    0.00000   -0.04603   -3.46179
  2 Ti    0.00000   -0.00317    3.06871
  3 O    -2.45925    0.00267   -0.96803
  4 O     2.45925    0.00267   -0.96803
  5 O     0.00000   -0.00171    1.25500
  6 O    -0.00000    0.00657   -1.59127
  7 Ti    0.00000   -0.01039    1.96552
  8 Ti   -0.00000    0.02047   -1.11638
  9 O    -0.76768    0.06668    0.09491
 10 O     0.76768    0.06668    0.09491
 11 O     0.00000   -0.01011   -0.88747
 12 O    -0.00000    0.03612    0.13012
 13 Ti   -0.00000    0.48370    0.02362
 14 Ti    0.00000   -0.03891   -0.53624
 15 O    -0.13884   -0.07294    0.07874
 16 O     0.13884   -0.07294    0.07874
 17 O    -0.00000    0.29204   -1.24795
 18 O    -0.00000    0.15675    0.66366
 19 Ti   -0.00000    0.38234   -0.79528
 20 Ir    0.00000   -1.57911    1.04711
 21 O     0.25277   -0.94825   -0.03388
 22 O    -0.25277   -0.94825   -0.03388
 23 O    -0.00000    0.34356    0.24357
 24 O     0.00000   -0.00946    2.16007
 25 Ti   -0.00000    0.02034   -3.47392
 26 Ti   -0.00000    0.00391    3.06791
 27 O    -2.45648   -0.00087   -0.96637
 28 O     2.45648   -0.00087   -0.96637
 29 O     0.00000   -0.01509    1.17162
 30 O     0.00000   -0.00914   -1.59225
 31 Ti   -0.00000    0.02569    1.98887
 32 Ti   -0.00000    0.09956   -1.34244
 33 O    -0.82482   -0.04022    0.13810
 34 O     0.82482   -0.04022    0.13810
 35 O     0.00000   -0.01488   -0.86305
 36 O    -0.00000    0.07900    0.24942
 37 Ti    0.00000   -0.65631    0.01855
 38 Ti    0.00000   -0.10322   -0.62679
 39 O    -0.14837    0.09340    0.06093
 40 O     0.14837    0.09340    0.06093
 41 O    -0.00000    0.19886    0.65457
 42 O    -0.00000    0.24272    0.75607
 43 Ti    0.00000   -0.81438   -0.98976
 44 Ti    0.00000   -0.77011   -3.39761
 45 O    -0.45170    2.33750    0.88631
 46 O     0.45170    2.33750    0.88631
 47 O    -0.00000    0.27177    0.92718
 48 O    -0.00000    0.00372    2.15519
 49 Ti   -0.00000    0.02625   -3.43052
 50 Ti    0.00000   -0.00035    3.07089
 51 O    -2.46035   -0.00190   -0.96798
 52 O     2.46035   -0.00190   -0.96798
 53 O    -0.00000    0.01506    1.09949
 54 O    -0.00000    0.00410   -1.59183
 55 Ti    0.00000   -0.01219    1.98876
 56 Ti    0.00000   -0.13060   -1.20300
 57 O    -0.78870   -0.04058    0.09491
 58 O     0.78870   -0.04058    0.09491
 59 O    -0.00000    0.04200   -0.86344
 60 O     0.00000   -0.09722    0.21915
 61 Ti   -0.00000    0.01962   -0.58151
 62 Ti   -0.00000    0.18256   -0.52933
 63 O     0.00828   -0.03126    0.10692
 64 O    -0.00828   -0.03126    0.10692
 65 O     0.00000   -0.26305    0.70317
 66 O     0.00000   -0.30877    0.56069
 67 Ti   -0.00000    0.49459   -0.98484
 68 Ti   -0.00000    2.82441   -1.20469
 69 O    -0.56577   -1.70395    1.07639
 70 O     0.56577   -1.70395    1.07639
 71 O     0.00000   -0.77264    0.37799
 72 N     0.00000   -0.83764   -0.71679
 73 N    -0.00000    0.51439    0.60235
 74 O    -0.00000    0.29365    0.35142

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.220810   24.368575    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.473932   23.499699    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.992392   25.270665    ( 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  17:05:28  -4.20   +inf  -609.358937    3      1      
iter:   2  17:07:23  -4.86  -3.94  -609.363549    2      1      
iter:   3  17:09:18  -4.92  -4.06  -609.359657    3      1      
iter:   4  17:11:12  -4.68  -4.15  -609.361038    3      1      
iter:   5  17:13:05  -5.59  -4.50  -609.361452    3      1      
iter:   6  17:15:00  -6.09  -4.57  -609.361340    2      1      
iter:   7  17:16:54  -5.79  -4.68  -609.361314    2      1      
iter:   8  17:18:48  -6.10  -4.82  -609.361339    2      1      
iter:   9  17:20:42  -6.67  -4.98  -609.361198    2      1      
iter:  10  17:22:38  -6.89  -5.13  -609.361370    2      1      
iter:  11  17:24:32  -6.99  -5.26  -609.361284    2      1      
iter:  12  17:26:27  -7.23  -5.34  -609.361300    2      1      
iter:  13  17:28:21  -7.57  -5.45  -609.361295    2      1      

Converged after 13 iterations.

Dipole moment: (-53.284119, -25.138873, 1.236650) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +665.905082
Potential:     -812.564050
External:        +0.000000
XC:            -493.559564
Entropy (-ST):   -0.375508
Local:          +31.044991
--------------------------
Free energy:   -609.549049
Extrapolated:  -609.361295

Fermi level: -5.49220

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79798    0.21225
  0   296     -5.59816    0.16502
  0   297     -5.53509    0.13458
  0   298     -5.27972    0.02371

  1   295     -5.83227    0.43010
  1   296     -5.59466    0.32705
  1   297     -5.53244    0.26634
  1   298     -5.30583    0.05967



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16896
  1 Ti    0.00000   -0.04605   -3.46309
  2 Ti    0.00000   -0.00317    3.06800
  3 O    -2.45932    0.00268   -0.96831
  4 O     2.45932    0.00268   -0.96831
  5 O     0.00000   -0.00170    1.25504
  6 O    -0.00000    0.00657   -1.59113
  7 Ti    0.00000   -0.01041    1.96513
  8 Ti   -0.00000    0.02048   -1.11701
  9 O    -0.76766    0.06670    0.09494
 10 O     0.76766    0.06670    0.09494
 11 O     0.00000   -0.01011   -0.88723
 12 O    -0.00000    0.03614    0.13093
 13 Ti   -0.00000    0.48279    0.02347
 14 Ti    0.00000   -0.03886   -0.53612
 15 O    -0.13877   -0.07287    0.07894
 16 O     0.13877   -0.07287    0.07894
 17 O    -0.00000    0.29200   -1.24661
 18 O    -0.00000    0.15684    0.66423
 19 Ti   -0.00000    0.38200   -0.79386
 20 Ir    0.00000   -1.58189    1.04219
 21 O     0.25193   -0.94645   -0.03106
 22 O    -0.25193   -0.94645   -0.03106
 23 O    -0.00000    0.34370    0.24440
 24 O     0.00000   -0.00947    2.15971
 25 Ti   -0.00000    0.02035   -3.47521
 26 Ti   -0.00000    0.00391    3.06720
 27 O    -2.45655   -0.00087   -0.96664
 28 O     2.45655   -0.00087   -0.96664
 29 O     0.00000   -0.01510    1.17161
 30 O     0.00000   -0.00914   -1.59212
 31 Ti   -0.00000    0.02570    1.98848
 32 Ti   -0.00000    0.09955   -1.34300
 33 O    -0.82479   -0.04023    0.13813
 34 O     0.82479   -0.04023    0.13813
 35 O     0.00000   -0.01489   -0.86285
 36 O    -0.00000    0.07881    0.24989
 37 Ti    0.00000   -0.65543    0.01833
 38 Ti    0.00000   -0.10321   -0.62654
 39 O    -0.14831    0.09336    0.06120
 40 O     0.14831    0.09336    0.06120
 41 O    -0.00000    0.19878    0.65502
 42 O    -0.00000    0.24252    0.75654
 43 Ti    0.00000   -0.81363   -0.98774
 44 Ti    0.00000   -0.76891   -3.39490
 45 O    -0.45313    2.33542    0.89012
 46 O     0.45313    2.33542    0.89012
 47 O    -0.00000    0.27128    0.92722
 48 O    -0.00000    0.00372    2.15482
 49 Ti   -0.00000    0.02626   -3.43182
 50 Ti    0.00000   -0.00035    3.07018
 51 O    -2.46042   -0.00190   -0.96826
 52 O     2.46042   -0.00190   -0.96826
 53 O    -0.00000    0.01508    1.09949
 54 O    -0.00000    0.00410   -1.59170
 55 Ti    0.00000   -0.01219    1.98836
 56 Ti    0.00000   -0.13060   -1.20359
 57 O    -0.78868   -0.04058    0.09492
 58 O     0.78868   -0.04058    0.09492
 59 O    -0.00000    0.04201   -0.86324
 60 O     0.00000   -0.09696    0.21958
 61 Ti   -0.00000    0.01955   -0.58111
 62 Ti   -0.00000    0.18250   -0.52907
 63 O     0.00832   -0.03128    0.10719
 64 O    -0.00832   -0.03128    0.10719
 65 O     0.00000   -0.26299    0.70345
 66 O     0.00000   -0.30869    0.56107
 67 Ti   -0.00000    0.49406   -0.98291
 68 Ti   -0.00000    2.82371   -1.20355
 69 O    -0.56585   -1.70374    1.07699
 70 O     0.56585   -1.70374    1.07699
 71 O     0.00000   -0.77218    0.37863
 72 N     0.00000   -0.63412   -0.47420
 73 N    -0.00000    0.41210    0.46530
 74 O    -0.00000    0.19174    0.22689

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.220903   24.370571    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.473470   23.501964    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.994541   25.270948    ( 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  17:59:38  -4.36   +inf  -609.358944    3      1      
iter:   2  18:01:33  -5.06  -4.20  -609.362950    3      1      
iter:   3  18:03:29  -5.49  -4.36  -609.361442    3      1      
iter:   4  18:05:24  -5.39  -4.57  -609.361593    3      1      
iter:   5  18:07:20  -5.76  -4.72  -609.361595    2      1      
iter:   6  18:09:18  -6.45  -4.85  -609.361709    2      1      
iter:   7  18:11:14  -6.39  -5.00  -609.361625    2      1      
iter:   8  18:13:09  -6.57  -5.03  -609.361722    2      1      
iter:   9  18:15:04  -7.03  -5.14  -609.361538    2      1      
iter:  10  18:16:59  -7.24  -5.28  -609.361638    2      1      
iter:  11  18:18:52  -7.69  -5.35  -609.361631    2      1      

Converged after 11 iterations.

Dipole moment: (-53.284133, -25.138663, 1.237103) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +665.859826
Potential:     -812.533628
External:        +0.000000
XC:            -493.546566
Entropy (-ST):   -0.375525
Local:          +31.046500
--------------------------
Free energy:   -609.549394
Extrapolated:  -609.361631

Fermi level: -5.49169

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79758    0.21226
  0   296     -5.59762    0.16501
  0   297     -5.53457    0.13457
  0   298     -5.27908    0.02368

  1   295     -5.83185    0.43011
  1   296     -5.59400    0.32692
  1   297     -5.53193    0.26634
  1   298     -5.30546    0.05975



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16911
  1 Ti    0.00000   -0.04606   -3.46344
  2 Ti    0.00000   -0.00317    3.06768
  3 O    -2.45925    0.00268   -0.96819
  4 O     2.45925    0.00268   -0.96819
  5 O     0.00000   -0.00170    1.25528
  6 O    -0.00000    0.00657   -1.59081
  7 Ti    0.00000   -0.01042    1.96481
  8 Ti   -0.00000    0.02048   -1.11761
  9 O    -0.76771    0.06671    0.09501
 10 O     0.76771    0.06671    0.09501
 11 O     0.00000   -0.01012   -0.88714
 12 O    -0.00000    0.03614    0.13143
 13 Ti   -0.00000    0.48174    0.02290
 14 Ti    0.00000   -0.03887   -0.53608
 15 O    -0.13863   -0.07284    0.07890
 16 O     0.13863   -0.07284    0.07890
 17 O    -0.00000    0.29089   -1.24542
 18 O    -0.00000    0.15674    0.66396
 19 Ti   -0.00000    0.38243   -0.79332
 20 Ir    0.00000   -1.57907    1.04085
 21 O     0.25042   -0.94436   -0.02959
 22 O    -0.25042   -0.94436   -0.02959
 23 O    -0.00000    0.34378    0.24439
 24 O     0.00000   -0.00947    2.15986
 25 Ti   -0.00000    0.02037   -3.47556
 26 Ti   -0.00000    0.00390    3.06689
 27 O    -2.45648   -0.00087   -0.96652
 28 O     2.45648   -0.00087   -0.96652
 29 O     0.00000   -0.01510    1.17181
 30 O     0.00000   -0.00915   -1.59179
 31 Ti   -0.00000    0.02572    1.98816
 32 Ti   -0.00000    0.09956   -1.34349
 33 O    -0.82483   -0.04024    0.13819
 34 O     0.82483   -0.04024    0.13819
 35 O     0.00000   -0.01489   -0.86278
 36 O    -0.00000    0.07854    0.25008
 37 Ti    0.00000   -0.65412    0.01791
 38 Ti    0.00000   -0.10310   -0.62649
 39 O    -0.14817    0.09333    0.06116
 40 O     0.14817    0.09333    0.06116
 41 O    -0.00000    0.19863    0.65473
 42 O    -0.00000    0.24250    0.75619
 43 Ti    0.00000   -0.81415   -0.98705
 44 Ti    0.00000   -0.77057   -3.39295
 45 O    -0.45468    2.33313    0.89203
 46 O     0.45468    2.33313    0.89203
 47 O    -0.00000    0.27115    0.92722
 48 O    -0.00000    0.00373    2.15497
 49 Ti   -0.00000    0.02626   -3.43216
 50 Ti    0.00000   -0.00035    3.06986
 51 O    -2.46036   -0.00190   -0.96814
 52 O     2.46036   -0.00190   -0.96814
 53 O    -0.00000    0.01508    1.09969
 54 O    -0.00000    0.00411   -1.59137
 55 Ti    0.00000   -0.01220    1.98807
 56 Ti    0.00000   -0.13061   -1.20407
 57 O    -0.78873   -0.04058    0.09499
 58 O     0.78873   -0.04058    0.09499
 59 O    -0.00000    0.04201   -0.86317
 60 O     0.00000   -0.09679    0.21977
 61 Ti   -0.00000    0.01945   -0.58091
 62 Ti   -0.00000    0.18238   -0.52899
 63 O     0.00836   -0.03128    0.10714
 64 O    -0.00836   -0.03128    0.10714
 65 O     0.00000   -0.26281    0.70331
 66 O     0.00000   -0.30863    0.56080
 67 Ti   -0.00000    0.49423   -0.98297
 68 Ti   -0.00000    2.82336   -1.20280
 69 O    -0.56602   -1.70349    1.07679
 70 O     0.56602   -1.70349    1.07679
 71 O     0.00000   -0.77212    0.37853
 72 N     0.00000   -0.63781   -0.50811
 73 N    -0.00000    0.43288    0.47143
 74 O    -0.00000    0.19760    0.23813

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.217159   24.369552    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.475620   23.506843    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.998573   25.272336    ( 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  18:53:02  -3.31   +inf  -609.389929    3      1      
iter:   2  18:54:57  -3.89  -3.39  -609.367970    3      1      
iter:   3  18:56:53  -3.85  -3.57  -609.369722    3      1      
iter:   4  18:58:48  -3.68  -3.76  -609.362700    3      1      
iter:   5  19:00:43  -4.61  -3.90  -609.365740    3      1      
iter:   6  19:02:37  -4.86  -3.95  -609.366190    3      1      
iter:   7  19:04:30  -4.69  -4.03  -609.363926    2      1      
iter:   8  19:06:25  -5.09  -4.12  -609.364360    3      1      
iter:   9  19:08:19  -5.20  -4.26  -609.363746    2      1      
iter:  10  19:10:13  -5.45  -4.39  -609.363903    2      1      
iter:  11  19:12:08  -5.95  -4.57  -609.364055    2      1      
iter:  12  19:13:57  -6.17  -4.66  -609.363704    2      1      
iter:  13  19:15:46  -6.33  -4.78  -609.364020    2      1      
iter:  14  19:17:31  -6.66  -4.85  -609.363901    2      1      
iter:  15  19:19:15  -6.76  -4.99  -609.363993    2      1      
iter:  16  19:20:58  -7.38  -5.15  -609.363907    2      1      
iter:  17  19:22:41  -7.32  -5.18  -609.363965    2      1      
iter:  18  19:24:24  -7.65  -5.47  -609.363979    2      1      

Converged after 18 iterations.

Dipole moment: (-53.284157, -25.142489, 1.225073) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +666.326387
Potential:     -812.926723
External:        +0.000000
XC:            -493.623083
Entropy (-ST):   -0.375072
Local:          +31.046975
--------------------------
Free energy:   -609.551515
Extrapolated:  -609.363979

Fermi level: -5.50277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80863    0.21226
  0   296     -5.60900    0.16514
  0   297     -5.54592    0.13472
  0   298     -5.28899    0.02344

  1   295     -5.84292    0.43011
  1   296     -5.60520    0.32703
  1   297     -5.54329    0.26664
  1   298     -5.31581    0.05938



Forces in eV/Ang:
  0 O    -0.00000    0.00520    2.16959
  1 Ti    0.00000   -0.04610   -3.46353
  2 Ti    0.00000   -0.00317    3.06749
  3 O    -2.45923    0.00268   -0.96801
  4 O     2.45923    0.00268   -0.96801
  5 O     0.00000   -0.00168    1.25596
  6 O    -0.00000    0.00657   -1.59053
  7 Ti    0.00000   -0.01042    1.96479
  8 Ti   -0.00000    0.02046   -1.11833
  9 O    -0.76776    0.06675    0.09526
 10 O     0.76776    0.06675    0.09526
 11 O     0.00000   -0.01011   -0.88649
 12 O    -0.00000    0.03622    0.13293
 13 Ti   -0.00000    0.48071    0.02225
 14 Ti    0.00000   -0.03897   -0.53743
 15 O    -0.13867   -0.07275    0.07900
 16 O     0.13867   -0.07275    0.07900
 17 O    -0.00000    0.29047   -1.24247
 18 O    -0.00000    0.15704    0.66491
 19 Ti   -0.00000    0.37944   -0.79478
 20 Ir    0.00000   -1.58709    1.01269
 21 O     0.24971   -0.94204   -0.02615
 22 O    -0.24971   -0.94204   -0.02615
 23 O    -0.00000    0.34341    0.24688
 24 O     0.00000   -0.00947    2.16035
 25 Ti   -0.00000    0.02038   -3.47567
 26 Ti   -0.00000    0.00390    3.06670
 27 O    -2.45646   -0.00087   -0.96634
 28 O     2.45646   -0.00087   -0.96634
 29 O     0.00000   -0.01510    1.17244
 30 O     0.00000   -0.00915   -1.59151
 31 Ti   -0.00000    0.02571    1.98813
 32 Ti   -0.00000    0.09954   -1.34413
 33 O    -0.82488   -0.04026    0.13843
 34 O     0.82488   -0.04026    0.13843
 35 O     0.00000   -0.01491   -0.86222
 36 O    -0.00000    0.07825    0.25100
 37 Ti    0.00000   -0.65339    0.01664
 38 Ti    0.00000   -0.10306   -0.62757
 39 O    -0.14819    0.09325    0.06128
 40 O     0.14819    0.09325    0.06128
 41 O    -0.00000    0.19849    0.65546
 42 O    -0.00000    0.24184    0.75669
 43 Ti    0.00000   -0.80990   -0.98704
 44 Ti    0.00000   -0.76474   -3.38619
 45 O    -0.45728    2.33051    0.89816
 46 O     0.45728    2.33051    0.89816
 47 O    -0.00000    0.26990    0.92369
 48 O    -0.00000    0.00373    2.15545
 49 Ti   -0.00000    0.02627   -3.43225
 50 Ti    0.00000   -0.00035    3.06967
 51 O    -2.46034   -0.00190   -0.96796
 52 O     2.46034   -0.00190   -0.96796
 53 O    -0.00000    0.01509    1.10029
 54 O    -0.00000    0.00411   -1.59109
 55 Ti    0.00000   -0.01218    1.98805
 56 Ti    0.00000   -0.13059   -1.20468
 57 O    -0.78878   -0.04059    0.09523
 58 O     0.78878   -0.04059    0.09523
 59 O    -0.00000    0.04201   -0.86262
 60 O     0.00000   -0.09651    0.22054
 61 Ti   -0.00000    0.01970   -0.58179
 62 Ti   -0.00000    0.18251   -0.52980
 63 O     0.00844   -0.03132    0.10719
 64 O    -0.00844   -0.03132    0.10719
 65 O     0.00000   -0.26272    0.70402
 66 O     0.00000   -0.30813    0.56119
 67 Ti   -0.00000    0.49260   -0.98133
 68 Ti   -0.00000    2.82153   -1.20381
 69 O    -0.56684   -1.70371    1.07633
 70 O     0.56684   -1.70371    1.07633
 71 O     0.00000   -0.77027    0.37807
 72 N    -0.00000    0.23243    0.52184
 73 N     0.00000   -0.12830   -0.19571
 74 O     0.00000   -0.09978   -0.13076

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.219592   24.378012    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.473789   23.506409    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.000491   25.270772    ( 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  19:47:12  -3.20   +inf  -609.351649    3      1      
iter:   2  19:49:08  -3.68  -3.20  -609.386510    4      1      
iter:   3  19:51:03  -4.06  -3.35  -609.368818    3      1      
iter:   4  19:52:58  -3.74  -3.55  -609.357577    3      1      
iter:   5  19:54:52  -4.09  -3.54  -609.357997    3      1      
iter:   6  19:56:45  -4.33  -3.74  -609.377167    3      1      
iter:   7  19:58:40  -4.37  -3.55  -609.361449    3      1      
iter:   8  20:00:36  -4.77  -4.10  -609.361562    3      1      
iter:   9  20:02:30  -4.95  -4.15  -609.362472    2      1      
iter:  10  20:04:24  -5.25  -4.37  -609.361020    3      1      
iter:  11  20:06:19  -5.80  -4.39  -609.361979    3      1      
iter:  12  20:08:15  -6.01  -4.53  -609.361750    2      1      
iter:  13  20:10:04  -6.27  -4.71  -609.361424    2      1      
iter:  14  20:11:54  -6.76  -4.83  -609.361605    2      1      
iter:  15  20:13:44  -6.74  -4.93  -609.361608    2      1      
iter:  16  20:15:33  -7.13  -5.02  -609.361613    2      1      
iter:  17  20:17:18  -7.31  -5.11  -609.361549    2      1      
iter:  18  20:19:02  -7.52  -5.33  -609.361568    2      1      

Converged after 18 iterations.

Dipole moment: (-53.284096, -25.137822, 1.240131) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +665.760226
Potential:     -812.460277
External:        +0.000000
XC:            -493.521327
Entropy (-ST):   -0.375599
Local:          +31.047609
--------------------------
Free energy:   -609.549367
Extrapolated:  -609.361568

Fermi level: -5.48870

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79477    0.21228
  0   296     -5.59471    0.16505
  0   297     -5.53151    0.13454
  0   298     -5.27545    0.02355

  1   295     -5.82902    0.43014
  1   296     -5.59064    0.32660
  1   297     -5.52891    0.26631
  1   298     -5.30305    0.06005



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16927
  1 Ti    0.00000   -0.04613   -3.46352
  2 Ti    0.00000   -0.00317    3.06755
  3 O    -2.45950    0.00268   -0.96839
  4 O     2.45950    0.00268   -0.96839
  5 O     0.00000   -0.00169    1.25597
  6 O    -0.00000    0.00657   -1.59052
  7 Ti    0.00000   -0.01046    1.96484
  8 Ti   -0.00000    0.02048   -1.11812
  9 O    -0.76768    0.06674    0.09523
 10 O     0.76768    0.06674    0.09523
 11 O     0.00000   -0.01012   -0.88673
 12 O    -0.00000    0.03608    0.13274
 13 Ti   -0.00000    0.47979    0.02173
 14 Ti    0.00000   -0.03884   -0.53651
 15 O    -0.13854   -0.07274    0.07903
 16 O     0.13854   -0.07274    0.07903
 17 O    -0.00000    0.28858   -1.24068
 18 O    -0.00000    0.15665    0.66385
 19 Ti   -0.00000    0.38300   -0.79277
 20 Ir    0.00000   -1.57442    1.02506
 21 O     0.24838   -0.94125   -0.02775
 22 O    -0.24838   -0.94125   -0.02775
 23 O    -0.00000    0.34360    0.24227
 24 O     0.00000   -0.00948    2.16001
 25 Ti   -0.00000    0.02042   -3.47564
 26 Ti   -0.00000    0.00391    3.06676
 27 O    -2.45673   -0.00088   -0.96672
 28 O     2.45673   -0.00088   -0.96672
 29 O     0.00000   -0.01511    1.17240
 30 O     0.00000   -0.00915   -1.59149
 31 Ti   -0.00000    0.02577    1.98819
 32 Ti   -0.00000    0.09957   -1.34370
 33 O    -0.82479   -0.04026    0.13840
 34 O     0.82479   -0.04026    0.13840
 35 O     0.00000   -0.01489   -0.86239
 36 O    -0.00000    0.07791    0.25043
 37 Ti    0.00000   -0.65131    0.01660
 38 Ti    0.00000   -0.10284   -0.62689
 39 O    -0.14817    0.09318    0.06124
 40 O     0.14817    0.09318    0.06124
 41 O    -0.00000    0.19862    0.65313
 42 O    -0.00000    0.24260    0.75611
 43 Ti    0.00000   -0.81466   -0.98694
 44 Ti    0.00000   -0.77088   -3.38973
 45 O    -0.45456    2.33117    0.89214
 46 O     0.45456    2.33117    0.89214
 47 O    -0.00000    0.27150    0.92755
 48 O    -0.00000    0.00374    2.15512
 49 Ti   -0.00000    0.02627   -3.43220
 50 Ti    0.00000   -0.00036    3.06973
 51 O    -2.46062   -0.00190   -0.96833
 52 O     2.46062   -0.00190   -0.96833
 53 O    -0.00000    0.01510    1.10032
 54 O    -0.00000    0.00411   -1.59107
 55 Ti    0.00000   -0.01220    1.98814
 56 Ti    0.00000   -0.13066   -1.20443
 57 O    -0.78870   -0.04057    0.09522
 58 O     0.78870   -0.04057    0.09522
 59 O    -0.00000    0.04201   -0.86278
 60 O     0.00000   -0.09626    0.22034
 61 Ti   -0.00000    0.01914   -0.58065
 62 Ti   -0.00000    0.18209   -0.52937
 63 O     0.00816   -0.03124    0.10724
 64 O    -0.00816   -0.03124    0.10724
 65 O     0.00000   -0.26250    0.70327
 66 O     0.00000   -0.30860    0.56075
 67 Ti   -0.00000    0.49433   -0.98261
 68 Ti   -0.00000    2.82152   -1.20198
 69 O    -0.56629   -1.70331    1.07678
 70 O     0.56629   -1.70331    1.07678
 71 O     0.00000   -0.77272    0.37795
 72 N     0.00000   -0.73661   -0.78671
 73 N    -0.00000    0.50140    0.60455
 74 O    -0.00000    0.25146    0.32938

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.216416   24.379432    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.475625   23.510419    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.004511   25.271531    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:50:53  -3.53   +inf  -609.379105    3      1      
iter:   2  20:52:48  -4.09  -3.56  -609.366483    3      1      
iter:   3  20:54:44  -4.11  -3.74  -609.368315    3      1      
iter:   4  20:56:41  -3.98  -3.93  -609.365514    3      1      
iter:   5  20:58:36  -4.93  -4.12  -609.365678    3      1      
iter:   6  21:00:31  -5.09  -4.17  -609.366451    3      1      
iter:   7  21:02:25  -5.03  -4.23  -609.365006    2      1      
iter:   8  21:04:20  -5.42  -4.32  -609.365879    2      1      
iter:   9  21:06:14  -5.67  -4.48  -609.365120    2      1      
iter:  10  21:08:05  -5.85  -4.60  -609.365464    2      1      
iter:  11  21:09:56  -6.32  -4.74  -609.365459    2      1      
iter:  12  21:11:48  -6.50  -4.83  -609.365323    2      1      
iter:  13  21:13:37  -6.64  -4.95  -609.365391    2      1      
iter:  14  21:15:27  -6.97  -5.06  -609.365363    2      1      
iter:  15  21:17:17  -7.26  -5.17  -609.365422    2      1      
iter:  16  21:19:07  -7.65  -5.30  -609.365339    2      1      

Converged after 16 iterations.

Dipole moment: (-53.284149, -25.139949, 1.232551) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +666.026673
Potential:     -812.685665
External:        +0.000000
XC:            -493.565303
Entropy (-ST):   -0.375492
Local:          +31.046702
--------------------------
Free energy:   -609.553085
Extrapolated:  -609.365339

Fermi level: -5.49588

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80179    0.21226
  0   296     -5.60212    0.16515
  0   297     -5.53885    0.13462
  0   298     -5.28180    0.02338

  1   295     -5.83602    0.43011
  1   296     -5.59778    0.32657
  1   297     -5.53625    0.26648
  1   298     -5.31005    0.05996



Forces in eV/Ang:
  0 O    -0.00000    0.00520    2.16921
  1 Ti    0.00000   -0.04616   -3.46475
  2 Ti    0.00000   -0.00317    3.06680
  3 O    -2.45927    0.00268   -0.96838
  4 O     2.45927    0.00268   -0.96838
  5 O     0.00000   -0.00167    1.25607
  6 O    -0.00000    0.00657   -1.59025
  7 Ti    0.00000   -0.01049    1.96390
  8 Ti   -0.00000    0.02046   -1.11961
  9 O    -0.76776    0.06677    0.09514
 10 O     0.76776    0.06677    0.09514
 11 O     0.00000   -0.01012   -0.88647
 12 O    -0.00000    0.03609    0.13370
 13 Ti   -0.00000    0.47826    0.02101
 14 Ti    0.00000   -0.03889   -0.53675
 15 O    -0.13840   -0.07268    0.07914
 16 O     0.13840   -0.07268    0.07914
 17 O    -0.00000    0.28697   -1.23740
 18 O    -0.00000    0.15676    0.66437
 19 Ti   -0.00000    0.38165   -0.79220
 20 Ir    0.00000   -1.57663    1.01207
 21 O     0.24672   -0.93797   -0.02347
 22 O    -0.24672   -0.93797   -0.02347
 23 O    -0.00000    0.34346    0.24494
 24 O     0.00000   -0.00948    2.15993
 25 Ti   -0.00000    0.02043   -3.47687
 26 Ti   -0.00000    0.00391    3.06602
 27 O    -2.45650   -0.00088   -0.96671
 28 O     2.45650   -0.00088   -0.96671
 29 O     0.00000   -0.01511    1.17245
 30 O     0.00000   -0.00915   -1.59122
 31 Ti   -0.00000    0.02579    1.98724
 32 Ti   -0.00000    0.09961   -1.34504
 33 O    -0.82486   -0.04028    0.13830
 34 O     0.82486   -0.04028    0.13830
 35 O     0.00000   -0.01490   -0.86220
 36 O    -0.00000    0.07751    0.25089
 37 Ti    0.00000   -0.64961    0.01612
 38 Ti    0.00000   -0.10271   -0.62704
 39 O    -0.14801    0.09312    0.06138
 40 O     0.14801    0.09312    0.06138
 41 O    -0.00000    0.19836    0.65323
 42 O    -0.00000    0.24202    0.75638
 43 Ti    0.00000   -0.81252   -0.98510
 44 Ti    0.00000   -0.76986   -3.38138
 45 O    -0.45757    2.32828    0.89758
 46 O     0.45757    2.32828    0.89758
 47 O    -0.00000    0.27010    0.92551
 48 O    -0.00000    0.00374    2.15503
 49 Ti   -0.00000    0.02628   -3.43342
 50 Ti    0.00000   -0.00036    3.06899
 51 O    -2.46038   -0.00190   -0.96833
 52 O     2.46038   -0.00190   -0.96833
 53 O    -0.00000    0.01511    1.10037
 54 O    -0.00000    0.00412   -1.59080
 55 Ti    0.00000   -0.01218    1.98724
 56 Ti    0.00000   -0.13069   -1.20570
 57 O    -0.78879   -0.04056    0.09514
 58 O     0.78879   -0.04056    0.09514
 59 O    -0.00000    0.04202   -0.86258
 60 O     0.00000   -0.09603    0.22074
 61 Ti   -0.00000    0.01902   -0.58075
 62 Ti   -0.00000    0.18203   -0.52935
 63 O     0.00831   -0.03126    0.10726
 64 O    -0.00831   -0.03126    0.10726
 65 O     0.00000   -0.26218    0.70376
 66 O     0.00000   -0.30809    0.56096
 67 Ti   -0.00000    0.49341   -0.98095
 68 Ti   -0.00000    2.82074   -1.20145
 69 O    -0.56699   -1.70325    1.07628
 70 O     0.56699   -1.70325    1.07628
 71 O     0.00000   -0.77100    0.37826
 72 N     0.00000   -0.16872   -0.19189
 73 N    -0.00000    0.14362    0.21468
 74 O    -0.00000    0.04336    0.11316

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.213128   24.380900    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.477809   23.514368    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.008081   25.272110    ( 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  21:41:50  -3.53   +inf  -609.384016    3      1      
iter:   2  21:43:49  -4.09  -3.49  -609.365377    3      1      
iter:   3  21:45:48  -4.18  -3.71  -609.369013    3      1      
iter:   4  21:47:48  -4.02  -3.87  -609.363372    3      1      
iter:   5  21:49:47  -4.75  -4.01  -609.365564    2      1      
iter:   6  21:51:46  -5.13  -4.13  -609.366921    3      1      
iter:   7  21:53:45  -5.01  -4.18  -609.365170    2      1      
iter:   8  21:55:42  -5.29  -4.28  -609.365403    2      1      
iter:   9  21:57:40  -5.50  -4.39  -609.365049    2      1      
iter:  10  21:59:39  -5.77  -4.53  -609.365121    2      1      
iter:  11  22:01:37  -6.26  -4.69  -609.365312    2      1      
iter:  12  22:03:28  -6.49  -4.77  -609.365042    2      1      
iter:  13  22:05:16  -6.56  -4.86  -609.365238    2      1      
iter:  14  22:07:07  -6.91  -5.04  -609.365157    2      1      
iter:  15  22:08:55  -7.14  -5.11  -609.365231    2      1      
iter:  16  22:10:46  -7.41  -5.34  -609.365177    2      1      

Converged after 16 iterations.

Dipole moment: (-53.284163, -25.142097, 1.225523) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +666.389324
Potential:     -812.987381
External:        +0.000000
XC:            -493.627867
Entropy (-ST):   -0.375192
Local:          +31.048343
--------------------------
Free energy:   -609.552772
Extrapolated:  -609.365177

Fermi level: -5.50216

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80823    0.21228
  0   296     -5.60864    0.16525
  0   297     -5.54521    0.13467
  0   298     -5.28725    0.02320

  1   295     -5.84246    0.43013
  1   296     -5.60406    0.32657
  1   297     -5.54263    0.26658
  1   298     -5.31609    0.05983



Forces in eV/Ang:
  0 O    -0.00000    0.00520    2.16962
  1 Ti    0.00000   -0.04618   -3.46488
  2 Ti    0.00000   -0.00316    3.06679
  3 O    -2.45928    0.00268   -0.96813
  4 O     2.45928    0.00268   -0.96813
  5 O     0.00000   -0.00166    1.25666
  6 O    -0.00000    0.00657   -1.59000
  7 Ti    0.00000   -0.01050    1.96389
  8 Ti   -0.00000    0.02045   -1.12002
  9 O    -0.76778    0.06680    0.09540
 10 O     0.76778    0.06680    0.09540
 11 O     0.00000   -0.01011   -0.88606
 12 O    -0.00000    0.03614    0.13483
 13 Ti   -0.00000    0.47731    0.02041
 14 Ti    0.00000   -0.03895   -0.53772
 15 O    -0.13834   -0.07257    0.07918
 16 O     0.13834   -0.07257    0.07918
 17 O    -0.00000    0.28560   -1.23522
 18 O    -0.00000    0.15695    0.66462
 19 Ti   -0.00000    0.37991   -0.79298
 20 Ir    0.00000   -1.57897    0.99566
 21 O     0.24524   -0.93519   -0.02018
 22 O    -0.24524   -0.93519   -0.02018
 23 O    -0.00000    0.34326    0.24624
 24 O     0.00000   -0.00948    2.16034
 25 Ti   -0.00000    0.02044   -3.47701
 26 Ti   -0.00000    0.00391    3.06599
 27 O    -2.45651   -0.00088   -0.96646
 28 O     2.45651   -0.00088   -0.96646
 29 O     0.00000   -0.01512    1.17300
 30 O     0.00000   -0.00916   -1.59098
 31 Ti   -0.00000    0.02579    1.98722
 32 Ti   -0.00000    0.09959   -1.34534
 33 O    -0.82488   -0.04030    0.13855
 34 O     0.82488   -0.04030    0.13855
 35 O     0.00000   -0.01492   -0.86186
 36 O    -0.00000    0.07710    0.25147
 37 Ti    0.00000   -0.64844    0.01516
 38 Ti    0.00000   -0.10262   -0.62779
 39 O    -0.14794    0.09301    0.06142
 40 O     0.14794    0.09301    0.06142
 41 O    -0.00000    0.19826    0.65323
 42 O    -0.00000    0.24168    0.75647
 43 Ti    0.00000   -0.80998   -0.98498
 44 Ti    0.00000   -0.76732   -3.37508
 45 O    -0.45906    2.32600    0.90154
 46 O     0.45906    2.32600    0.90154
 47 O    -0.00000    0.26933    0.92347
 48 O    -0.00000    0.00374    2.15544
 49 Ti   -0.00000    0.02628   -3.43355
 50 Ti    0.00000   -0.00035    3.06896
 51 O    -2.46040   -0.00190   -0.96808
 52 O     2.46040   -0.00190   -0.96808
 53 O    -0.00000    0.01512    1.10090
 54 O    -0.00000    0.00412   -1.59055
 55 Ti    0.00000   -0.01218    1.98724
 56 Ti    0.00000   -0.13068   -1.20598
 57 O    -0.78881   -0.04057    0.09537
 58 O     0.78881   -0.04057    0.09537
 59 O    -0.00000    0.04203   -0.86227
 60 O     0.00000   -0.09576    0.22130
 61 Ti   -0.00000    0.01908   -0.58110
 62 Ti   -0.00000    0.18204   -0.52994
 63 O     0.00832   -0.03127    0.10728
 64 O    -0.00832   -0.03127    0.10728
 65 O     0.00000   -0.26204    0.70392
 66 O     0.00000   -0.30786    0.56096
 67 Ti   -0.00000    0.49246   -0.98006
 68 Ti   -0.00000    2.81920   -1.20155
 69 O    -0.56751   -1.70333    1.07579
 70 O     0.56751   -1.70333    1.07579
 71 O     0.00000   -0.77000    0.37785
 72 N    -0.00000    0.40036    0.41516
 73 N     0.00000   -0.21636   -0.16554
 74 O     0.00000   -0.14479   -0.06392

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.212237   24.383659    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.478871   23.517850    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.010997   25.272557    ( 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  22:40:16  -3.93   +inf  -609.370508    3      1      
iter:   2  22:42:15  -4.55  -3.87  -609.363471    3      1      
iter:   3  22:44:12  -4.78  -4.07  -609.365776    3      1      
iter:   4  22:46:09  -4.62  -4.25  -609.363979    2      1      
iter:   5  22:48:08  -5.39  -4.43  -609.364783    2      1      
iter:   6  22:50:07  -5.85  -4.52  -609.364907    2      1      
iter:   7  22:52:06  -5.75  -4.63  -609.364552    2      1      
iter:   8  22:54:04  -5.82  -4.69  -609.364769    2      1      
iter:   9  22:56:03  -6.34  -4.86  -609.364455    2      1      
iter:  10  22:58:01  -6.58  -4.93  -609.364616    2      1      
iter:  11  22:59:50  -6.90  -5.06  -609.364518    2      1      
iter:  12  23:01:39  -7.06  -5.24  -609.364567    2      1      
iter:  13  23:03:30  -7.24  -5.37  -609.364561    2      1      
iter:  14  23:05:22  -7.81  -5.50  -609.364601    2      1      

Converged after 14 iterations.

Dipole moment: (-53.284137, -25.142689, 1.224296) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +666.548606
Potential:     -813.120816
External:        +0.000000
XC:            -493.654674
Entropy (-ST):   -0.375083
Local:          +31.049825
--------------------------
Free energy:   -609.552142
Extrapolated:  -609.364601

Fermi level: -5.50308

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80938    0.21230
  0   296     -5.60961    0.16527
  0   297     -5.54610    0.13465
  0   298     -5.28784    0.02314

  1   295     -5.84360    0.43016
  1   296     -5.60487    0.32647
  1   297     -5.54354    0.26657
  1   298     -5.31712    0.05989



Forces in eV/Ang:
  0 O    -0.00000    0.00520    2.16994
  1 Ti    0.00000   -0.04621   -3.46513
  2 Ti    0.00000   -0.00317    3.06639
  3 O    -2.45945    0.00268   -0.96811
  4 O     2.45945    0.00268   -0.96811
  5 O     0.00000   -0.00166    1.25695
  6 O    -0.00000    0.00657   -1.58966
  7 Ti    0.00000   -0.01054    1.96368
  8 Ti   -0.00000    0.02046   -1.12065
  9 O    -0.76779    0.06681    0.09552
 10 O     0.76779    0.06681    0.09552
 11 O     0.00000   -0.01011   -0.88575
 12 O    -0.00000    0.03618    0.13573
 13 Ti   -0.00000    0.47630    0.01994
 14 Ti    0.00000   -0.03896   -0.53806
 15 O    -0.13831   -0.07248    0.07935
 16 O     0.13831   -0.07248    0.07935
 17 O    -0.00000    0.28441   -1.23261
 18 O    -0.00000    0.15704    0.66501
 19 Ti   -0.00000    0.37949   -0.79262
 20 Ir    0.00000   -1.57767    0.98668
 21 O     0.24371   -0.93263   -0.01770
 22 O    -0.24371   -0.93263   -0.01770
 23 O    -0.00000    0.34318    0.24601
 24 O     0.00000   -0.00948    2.16067
 25 Ti   -0.00000    0.02046   -3.47727
 26 Ti   -0.00000    0.00392    3.06560
 27 O    -2.45667   -0.00088   -0.96644
 28 O     2.45667   -0.00088   -0.96644
 29 O     0.00000   -0.01512    1.17326
 30 O     0.00000   -0.00916   -1.59064
 31 Ti   -0.00000    0.02582    1.98701
 32 Ti   -0.00000    0.09959   -1.34587
 33 O    -0.82489   -0.04031    0.13868
 34 O     0.82489   -0.04031    0.13868
 35 O     0.00000   -0.01492   -0.86160
 36 O    -0.00000    0.07674    0.25186
 37 Ti    0.00000   -0.64690    0.01443
 38 Ti    0.00000   -0.10250   -0.62795
 39 O    -0.14788    0.09293    0.06160
 40 O     0.14788    0.09293    0.06160
 41 O    -0.00000    0.19810    0.65291
 42 O    -0.00000    0.24149    0.75674
 43 Ti    0.00000   -0.80934   -0.98476
 44 Ti    0.00000   -0.76624   -3.37250
 45 O    -0.45966    2.32392    0.90296
 46 O     0.45966    2.32392    0.90296
 47 O    -0.00000    0.26926    0.92274
 48 O    -0.00000    0.00375    2.15576
 49 Ti   -0.00000    0.02629   -3.43378
 50 Ti    0.00000   -0.00036    3.06857
 51 O    -2.46056   -0.00190   -0.96806
 52 O     2.46056   -0.00190   -0.96806
 53 O    -0.00000    0.01513    1.10118
 54 O    -0.00000    0.00412   -1.59021
 55 Ti    0.00000   -0.01217    1.98703
 56 Ti    0.00000   -0.13070   -1.20654
 57 O    -0.78883   -0.04057    0.09550
 58 O     0.78883   -0.04057    0.09550
 59 O    -0.00000    0.04203   -0.86201
 60 O     0.00000   -0.09554    0.22162
 61 Ti   -0.00000    0.01901   -0.58082
 62 Ti   -0.00000    0.18193   -0.53010
 63 O     0.00827   -0.03128    0.10745
 64 O    -0.00827   -0.03128    0.10745
 65 O     0.00000   -0.26193    0.70411
 66 O     0.00000   -0.30773    0.56122
 67 Ti   -0.00000    0.49215   -0.97949
 68 Ti   -0.00000    2.81792   -1.20098
 69 O    -0.56759   -1.70316    1.07554
 70 O     0.56759   -1.70316    1.07554
 71 O     0.00000   -0.76984    0.37744
 72 N    -0.00000    0.57764    0.59010
 73 N     0.00000   -0.34986   -0.29372
 74 O     0.00000   -0.19826   -0.08664

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.213976   24.387064    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.478570   23.521700    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.013953   25.273784    ( 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  23:32:34  -3.94   +inf  -609.360097    3      1      
iter:   2  23:34:32  -4.68  -3.95  -609.368851    3      1      
iter:   3  23:36:31  -5.22  -4.11  -609.366011    3      1      
iter:   4  23:38:29  -5.50  -4.33  -609.365789    3      1      
iter:   5  23:40:27  -5.45  -4.52  -609.365561    3      1      
iter:   6  23:42:25  -6.06  -4.59  -609.366077    2      1      
iter:   7  23:44:22  -6.01  -4.74  -609.365704    3      1      
iter:   8  23:46:20  -6.50  -4.83  -609.365826    2      1      
iter:   9  23:48:18  -6.47  -4.88  -609.365708    2      1      
iter:  10  23:50:16  -6.88  -5.06  -609.365782    2      1      
iter:  11  23:52:06  -7.29  -5.11  -609.365773    2      1      
iter:  12  23:53:55  -7.40  -5.25  -609.365773    2      1      

Converged after 12 iterations.

Dipole moment: (-53.284136, -25.141522, 1.226286) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +666.469846
Potential:     -813.065171
External:        +0.000000
XC:            -493.632982
Entropy (-ST):   -0.375179
Local:          +31.050124
--------------------------
Free energy:   -609.553362
Extrapolated:  -609.365773

Fermi level: -5.50099

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80746    0.21231
  0   296     -5.60742    0.16522
  0   297     -5.54391    0.13460
  0   298     -5.28590    0.02317

  1   295     -5.84169    0.43019
  1   296     -5.60263    0.32635
  1   297     -5.54136    0.26648
  1   298     -5.31534    0.06005



Forces in eV/Ang:
  0 O    -0.00000    0.00520    2.17059
  1 Ti    0.00000   -0.04623   -3.46418
  2 Ti    0.00000   -0.00317    3.06742
  3 O    -2.45954    0.00268   -0.96745
  4 O     2.45954    0.00268   -0.96745
  5 O     0.00000   -0.00165    1.25739
  6 O    -0.00000    0.00657   -1.58965
  7 Ti    0.00000   -0.01050    1.96374
  8 Ti   -0.00000    0.02048   -1.12090
  9 O    -0.76786    0.06685    0.09559
 10 O     0.76786    0.06685    0.09559
 11 O     0.00000   -0.01011   -0.88576
 12 O    -0.00000    0.03624    0.13641
 13 Ti   -0.00000    0.47521    0.01886
 14 Ti    0.00000   -0.03896   -0.53873
 15 O    -0.13795   -0.07237    0.07919
 16 O     0.13795   -0.07237    0.07919
 17 O    -0.00000    0.28348   -1.23003
 18 O    -0.00000    0.15700    0.66403
 19 Ti   -0.00000    0.37953   -0.79389
 20 Ir    0.00000   -1.57155    0.98053
 21 O     0.24181   -0.93013   -0.01758
 22 O    -0.24181   -0.93013   -0.01758
 23 O    -0.00000    0.34311    0.24408
 24 O     0.00000   -0.00949    2.16131
 25 Ti   -0.00000    0.02048   -3.47632
 26 Ti   -0.00000    0.00391    3.06662
 27 O    -2.45677   -0.00088   -0.96579
 28 O     2.45677   -0.00088   -0.96579
 29 O     0.00000   -0.01513    1.17368
 30 O     0.00000   -0.00916   -1.59063
 31 Ti   -0.00000    0.02579    1.98707
 32 Ti   -0.00000    0.09955   -1.34603
 33 O    -0.82497   -0.04033    0.13875
 34 O     0.82497   -0.04033    0.13875
 35 O     0.00000   -0.01495   -0.86161
 36 O    -0.00000    0.07643    0.25214
 37 Ti    0.00000   -0.64504    0.01312
 38 Ti    0.00000   -0.10234   -0.62851
 39 O    -0.14742    0.09284    0.06141
 40 O     0.14742    0.09284    0.06141
 41 O    -0.00000    0.19777    0.65264
 42 O    -0.00000    0.24158    0.75607
 43 Ti    0.00000   -0.80971   -0.98642
 44 Ti    0.00000   -0.76774   -3.37263
 45 O    -0.46117    2.32148    0.90216
 46 O     0.46117    2.32148    0.90216
 47 O    -0.00000    0.26960    0.92180
 48 O    -0.00000    0.00375    2.15639
 49 Ti   -0.00000    0.02630   -3.43283
 50 Ti    0.00000   -0.00036    3.06959
 51 O    -2.46066   -0.00190   -0.96740
 52 O     2.46066   -0.00190   -0.96740
 53 O    -0.00000    0.01513    1.10158
 54 O    -0.00000    0.00412   -1.59021
 55 Ti    0.00000   -0.01218    1.98707
 56 Ti    0.00000   -0.13069   -1.20667
 57 O    -0.78890   -0.04058    0.09557
 58 O     0.78890   -0.04058    0.09557
 59 O    -0.00000    0.04205   -0.86204
 60 O     0.00000   -0.09532    0.22173
 61 Ti   -0.00000    0.01880   -0.58111
 62 Ti   -0.00000    0.18175   -0.53076
 63 O     0.00845   -0.03128    0.10723
 64 O    -0.00845   -0.03128    0.10723
 65 O     0.00000   -0.26173    0.70402
 66 O     0.00000   -0.30770    0.56057
 67 Ti   -0.00000    0.49244   -0.98140
 68 Ti   -0.00000    2.81670   -1.20212
 69 O    -0.56786   -1.70324    1.07401
 70 O     0.56786   -1.70324    1.07401
 71 O     0.00000   -0.77013    0.37622
 72 N    -0.00000    0.44914    0.46421
 73 N     0.00000   -0.27836   -0.20793
 74 O     0.00000   -0.17042   -0.02937

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.216899   24.388024    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.477250   23.523148    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.014140   25.274473    ( 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  00:33:43  -4.12   +inf  -609.360493    3      1      
iter:   2  00:35:42  -4.65  -3.79  -609.371251    3      1      
iter:   3  00:37:40  -5.00  -3.97  -609.367154    3      1      
iter:   4  00:39:39  -4.82  -4.19  -609.367035    3      1      
iter:   5  00:41:38  -5.15  -4.26  -609.366645    2      1      
iter:   6  00:43:37  -5.74  -4.41  -609.368288    3      1      
iter:   7  00:45:35  -5.64  -4.37  -609.366938    3      1      
iter:   8  00:47:33  -6.01  -4.65  -609.367135    2      1      
iter:   9  00:49:29  -6.14  -4.70  -609.366864    2      1      
iter:  10  00:51:26  -6.53  -4.92  -609.367067    2      1      
iter:  11  00:53:24  -6.95  -4.95  -609.366952    2      1      
iter:  12  00:55:12  -7.16  -5.02  -609.366978    2      1      
iter:  13  00:57:01  -7.41  -5.22  -609.367071    2      1      

Converged after 13 iterations.

Dipole moment: (-53.284132, -25.140068, 1.230122) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +666.326277
Potential:     -812.950822
External:        +0.000000
XC:            -493.605030
Entropy (-ST):   -0.375231
Local:          +31.050119
--------------------------
Free energy:   -609.554686
Extrapolated:  -609.367071

Fermi level: -5.49715

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80395    0.21235
  0   296     -5.60333    0.16512
  0   297     -5.53997    0.13454
  0   298     -5.28254    0.02327

  1   295     -5.83815    0.43023
  1   296     -5.59864    0.32621
  1   297     -5.53742    0.26637
  1   298     -5.31173    0.06017



Forces in eV/Ang:
  0 O    -0.00000    0.00520    2.17064
  1 Ti    0.00000   -0.04625   -3.46468
  2 Ti    0.00000   -0.00317    3.06710
  3 O    -2.45964    0.00268   -0.96754
  4 O     2.45964    0.00268   -0.96754
  5 O     0.00000   -0.00165    1.25768
  6 O    -0.00000    0.00657   -1.58954
  7 Ti    0.00000   -0.01051    1.96366
  8 Ti   -0.00000    0.02048   -1.12111
  9 O    -0.76788    0.06685    0.09564
 10 O     0.76788    0.06685    0.09564
 11 O     0.00000   -0.01011   -0.88577
 12 O    -0.00000    0.03620    0.13661
 13 Ti   -0.00000    0.47469    0.01873
 14 Ti    0.00000   -0.03896   -0.53823
 15 O    -0.13790   -0.07233    0.07929
 16 O     0.13790   -0.07233    0.07929
 17 O    -0.00000    0.28269   -1.22865
 18 O    -0.00000    0.15696    0.66391
 19 Ti   -0.00000    0.38067   -0.79280
 20 Ir    0.00000   -1.56696    0.97894
 21 O     0.24149   -0.92942   -0.01727
 22 O    -0.24149   -0.92942   -0.01727
 23 O    -0.00000    0.34337    0.24377
 24 O     0.00000   -0.00948    2.16137
 25 Ti   -0.00000    0.02049   -3.47682
 26 Ti   -0.00000    0.00391    3.06630
 27 O    -2.45686   -0.00088   -0.96587
 28 O     2.45686   -0.00088   -0.96587
 29 O     0.00000   -0.01514    1.17394
 30 O     0.00000   -0.00916   -1.59053
 31 Ti   -0.00000    0.02580    1.98699
 32 Ti   -0.00000    0.09956   -1.34620
 33 O    -0.82499   -0.04034    0.13881
 34 O     0.82499   -0.04034    0.13881
 35 O     0.00000   -0.01495   -0.86161
 36 O    -0.00000    0.07637    0.25228
 37 Ti    0.00000   -0.64454    0.01302
 38 Ti    0.00000   -0.10230   -0.62812
 39 O    -0.14738    0.09277    0.06151
 40 O     0.14738    0.09277    0.06151
 41 O    -0.00000    0.19762    0.65247
 42 O    -0.00000    0.24164    0.75606
 43 Ti    0.00000   -0.81129   -0.98571
 44 Ti    0.00000   -0.76845   -3.37521
 45 O    -0.46175    2.31984    0.90289
 46 O     0.46175    2.31984    0.90289
 47 O    -0.00000    0.26987    0.92334
 48 O    -0.00000    0.00375    2.15645
 49 Ti   -0.00000    0.02630   -3.43332
 50 Ti    0.00000   -0.00035    3.06927
 51 O    -2.46075   -0.00190   -0.96749
 52 O     2.46075   -0.00190   -0.96749
 53 O    -0.00000    0.01514    1.10184
 54 O    -0.00000    0.00413   -1.59010
 55 Ti    0.00000   -0.01218    1.98700
 56 Ti    0.00000   -0.13070   -1.20685
 57 O    -0.78893   -0.04058    0.09563
 58 O     0.78893   -0.04058    0.09563
 59 O    -0.00000    0.04205   -0.86202
 60 O     0.00000   -0.09523    0.22179
 61 Ti   -0.00000    0.01880   -0.58077
 62 Ti   -0.00000    0.18167   -0.53046
 63 O     0.00839   -0.03126    0.10727
 64 O    -0.00839   -0.03126    0.10727
 65 O     0.00000   -0.26158    0.70387
 66 O     0.00000   -0.30775    0.56060
 67 Ti   -0.00000    0.49299   -0.98128
 68 Ti   -0.00000    2.81666   -1.20148
 69 O    -0.56749   -1.70292    1.07457
 70 O     0.56749   -1.70292    1.07457
 71 O     0.00000   -0.77071    0.37661
 72 N    -0.00000    0.16945    0.19177
 73 N     0.00000   -0.09972   -0.01303
 74 O     0.00000   -0.07028    0.06804

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.221426   24.388454    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.475373   23.525556    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.013688   25.276069    ( 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  01:16:18  -3.73   +inf  -609.359124    3      1      
iter:   2  01:18:16  -4.28  -3.68  -609.373067    3      1      
iter:   3  01:20:15  -4.65  -3.87  -609.368007    3      1      
iter:   4  01:22:14  -4.57  -4.09  -609.367374    3      1      
iter:   5  01:24:13  -4.85  -4.18  -609.366823    2      1      
iter:   6  01:26:13  -5.40  -4.31  -609.369795    3      1      
iter:   7  01:28:11  -5.36  -4.19  -609.367196    3      1      
iter:   8  01:30:10  -5.78  -4.56  -609.367548    2      1      
iter:   9  01:32:09  -5.90  -4.60  -609.367289    2      1      
iter:  10  01:34:07  -6.31  -4.87  -609.367523    2      1      
iter:  11  01:35:57  -6.71  -4.89  -609.367366    2      1      
iter:  12  01:37:46  -6.94  -4.96  -609.367404    2      1      
iter:  13  01:39:35  -7.15  -5.22  -609.367482    2      1      
iter:  14  01:41:17  -7.42  -5.29  -609.367392    2      1      

Converged after 14 iterations.

Dipole moment: (-53.284114, -25.138376, 1.235499) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +666.177846
Potential:     -812.830804
External:        +0.000000
XC:            -493.575634
Entropy (-ST):   -0.375638
Local:          +31.049018
--------------------------
Free energy:   -609.555211
Extrapolated:  -609.367392

Fermi level: -5.49238

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79899    0.21233
  0   296     -5.59827    0.16499
  0   297     -5.53510    0.13449
  0   298     -5.27873    0.02347

  1   295     -5.83317    0.43020
  1   296     -5.59382    0.32617
  1   297     -5.53254    0.26625
  1   298     -5.30732    0.06035



Forces in eV/Ang:
  0 O    -0.00000    0.00520    2.17038
  1 Ti    0.00000   -0.04626   -3.46501
  2 Ti    0.00000   -0.00317    3.06688
  3 O    -2.45965    0.00268   -0.96779
  4 O     2.45965    0.00268   -0.96779
  5 O     0.00000   -0.00166    1.25767
  6 O    -0.00000    0.00657   -1.58936
  7 Ti    0.00000   -0.01050    1.96341
  8 Ti   -0.00000    0.02048   -1.12164
  9 O    -0.76791    0.06686    0.09561
 10 O     0.76791    0.06686    0.09561
 11 O     0.00000   -0.01011   -0.88564
 12 O    -0.00000    0.03618    0.13697
 13 Ti   -0.00000    0.47415    0.01813
 14 Ti    0.00000   -0.03898   -0.53836
 15 O    -0.13787   -0.07228    0.07923
 16 O     0.13787   -0.07228    0.07923
 17 O    -0.00000    0.28202   -1.22717
 18 O    -0.00000    0.15692    0.66379
 19 Ti   -0.00000    0.38172   -0.79205
 20 Ir    0.00000   -1.56258    0.98013
 21 O     0.24103   -0.92845   -0.01674
 22 O    -0.24103   -0.92845   -0.01674
 23 O    -0.00000    0.34350    0.24297
 24 O     0.00000   -0.00949    2.16108
 25 Ti   -0.00000    0.02050   -3.47716
 26 Ti   -0.00000    0.00392    3.06608
 27 O    -2.45688   -0.00088   -0.96612
 28 O     2.45688   -0.00088   -0.96612
 29 O     0.00000   -0.01515    1.17393
 30 O     0.00000   -0.00916   -1.59034
 31 Ti   -0.00000    0.02579    1.98674
 32 Ti   -0.00000    0.09956   -1.34674
 33 O    -0.82502   -0.04034    0.13877
 34 O     0.82502   -0.04034    0.13877
 35 O     0.00000   -0.01495   -0.86147
 36 O    -0.00000    0.07637    0.25256
 37 Ti    0.00000   -0.64394    0.01200
 38 Ti    0.00000   -0.10220   -0.62827
 39 O    -0.14730    0.09269    0.06145
 40 O     0.14730    0.09269    0.06145
 41 O    -0.00000    0.19743    0.65221
 42 O    -0.00000    0.24179    0.75615
 43 Ti    0.00000   -0.81310   -0.98590
 44 Ti    0.00000   -0.76816   -3.38052
 45 O    -0.46225    2.31756    0.90331
 46 O     0.46225    2.31756    0.90331
 47 O    -0.00000    0.27023    0.92500
 48 O    -0.00000    0.00376    2.15617
 49 Ti   -0.00000    0.02630   -3.43365
 50 Ti    0.00000   -0.00036    3.06906
 51 O    -2.46077   -0.00190   -0.96774
 52 O     2.46077   -0.00190   -0.96774
 53 O    -0.00000    0.01514    1.10181
 54 O    -0.00000    0.00412   -1.58992
 55 Ti    0.00000   -0.01217    1.98673
 56 Ti    0.00000   -0.13068   -1.20734
 57 O    -0.78895   -0.04059    0.09559
 58 O     0.78895   -0.04059    0.09559
 59 O    -0.00000    0.04206   -0.86188
 60 O     0.00000   -0.09511    0.22189
 61 Ti   -0.00000    0.01892   -0.58099
 62 Ti   -0.00000    0.18158   -0.53074
 63 O     0.00833   -0.03125    0.10724
 64 O    -0.00833   -0.03125    0.10724
 65 O     0.00000   -0.26150    0.70371
 66 O     0.00000   -0.30786    0.56071
 67 Ti   -0.00000    0.49380   -0.98188
 68 Ti   -0.00000    2.81637   -1.20125
 69 O    -0.56689   -1.70241    1.07499
 70 O     0.56689   -1.70241    1.07499
 71 O     0.00000   -0.77126    0.37693
 72 N     0.00000   -0.15319   -0.11099
 73 N    -0.00000    0.09993    0.17824
 74 O    -0.00000    0.06204    0.18274

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.223057   24.389527    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.474548   23.527510    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.014750   25.277427    ( 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  02:12:32  -4.38   +inf  -609.362075    3      1      
iter:   2  02:14:30  -5.02  -3.97  -609.370539    3      1      
iter:   3  02:16:28  -5.53  -4.13  -609.367892    3      1      
iter:   4  02:18:27  -5.73  -4.35  -609.367719    3      1      
iter:   5  02:20:26  -5.60  -4.52  -609.367439    3      1      
iter:   6  02:22:25  -6.00  -4.69  -609.367879    2      1      
iter:   7  02:24:23  -6.02  -4.81  -609.367524    3      1      
iter:   8  02:26:22  -6.55  -4.93  -609.367608    2      1      
iter:   9  02:28:21  -6.70  -4.96  -609.367534    2      1      
iter:  10  02:30:19  -7.01  -5.15  -609.367605    2      1      
iter:  11  02:32:18  -7.38  -5.16  -609.367573    2      1      
iter:  12  02:34:08  -7.46  -5.26  -609.367566    2      1      

Converged after 12 iterations.

Dipole moment: (-53.284129, -25.137751, 1.235959) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +666.049136
Potential:     -812.731619
External:        +0.000000
XC:            -493.545225
Entropy (-ST):   -0.375613
Local:          +31.047948
--------------------------
Free energy:   -609.555372
Extrapolated:  -609.367566

Fermi level: -5.49178

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79857    0.21234
  0   296     -5.59758    0.16496
  0   297     -5.53445    0.13446
  0   298     -5.27829    0.02350

  1   295     -5.83273    0.43022
  1   296     -5.59317    0.32613
  1   297     -5.53189    0.26620
  1   298     -5.30675    0.06037



Forces in eV/Ang:
  0 O    -0.00000    0.00520    2.17029
  1 Ti    0.00000   -0.04627   -3.46537
  2 Ti    0.00000   -0.00317    3.06686
  3 O    -2.45959    0.00268   -0.96780
  4 O     2.45959    0.00268   -0.96780
  5 O     0.00000   -0.00165    1.25771
  6 O    -0.00000    0.00657   -1.58941
  7 Ti    0.00000   -0.01047    1.96355
  8 Ti   -0.00000    0.02049   -1.12166
  9 O    -0.76789    0.06687    0.09566
 10 O     0.76789    0.06687    0.09566
 11 O     0.00000   -0.01011   -0.88566
 12 O    -0.00000    0.03620    0.13740
 13 Ti   -0.00000    0.47360    0.01789
 14 Ti    0.00000   -0.03902   -0.53817
 15 O    -0.13767   -0.07221    0.07928
 16 O     0.13767   -0.07221    0.07928
 17 O    -0.00000    0.28116   -1.22584
 18 O    -0.00000    0.15681    0.66349
 19 Ti   -0.00000    0.38210   -0.79127
 20 Ir    0.00000   -1.56037    0.97945
 21 O     0.24005   -0.92694   -0.01555
 22 O    -0.24005   -0.92694   -0.01555
 23 O    -0.00000    0.34352    0.24296
 24 O     0.00000   -0.00949    2.16098
 25 Ti   -0.00000    0.02052   -3.47753
 26 Ti   -0.00000    0.00392    3.06604
 27 O    -2.45681   -0.00088   -0.96613
 28 O     2.45681   -0.00088   -0.96613
 29 O     0.00000   -0.01515    1.17395
 30 O     0.00000   -0.00916   -1.59039
 31 Ti   -0.00000    0.02576    1.98688
 32 Ti   -0.00000    0.09952   -1.34674
 33 O    -0.82500   -0.04035    0.13882
 34 O     0.82500   -0.04035    0.13882
 35 O     0.00000   -0.01496   -0.86150
 36 O    -0.00000    0.07624    0.25283
 37 Ti    0.00000   -0.64332    0.01173
 38 Ti    0.00000   -0.10217   -0.62812
 39 O    -0.14706    0.09263    0.06150
 40 O     0.14706    0.09263    0.06150
 41 O    -0.00000    0.19726    0.65224
 42 O    -0.00000    0.24180    0.75589
 43 Ti    0.00000   -0.81363   -0.98502
 44 Ti    0.00000   -0.76911   -3.37896
 45 O    -0.46364    2.31582    0.90446
 46 O     0.46364    2.31582    0.90446
 47 O    -0.00000    0.27016    0.92535
 48 O    -0.00000    0.00375    2.15607
 49 Ti   -0.00000    0.02630   -3.43402
 50 Ti    0.00000   -0.00036    3.06902
 51 O    -2.46070   -0.00190   -0.96776
 52 O     2.46070   -0.00190   -0.96776
 53 O    -0.00000    0.01514    1.10181
 54 O    -0.00000    0.00412   -1.58997
 55 Ti    0.00000   -0.01217    1.98684
 56 Ti    0.00000   -0.13065   -1.20731
 57 O    -0.78893   -0.04059    0.09564
 58 O     0.78893   -0.04059    0.09564
 59 O    -0.00000    0.04207   -0.86191
 60 O     0.00000   -0.09503    0.22201
 61 Ti   -0.00000    0.01894   -0.58085
 62 Ti   -0.00000    0.18156   -0.53061
 63 O     0.00844   -0.03124    0.10724
 64 O    -0.00844   -0.03124    0.10724
 65 O     0.00000   -0.26134    0.70379
 66 O     0.00000   -0.30779    0.56051
 67 Ti   -0.00000    0.49391   -0.98162
 68 Ti   -0.00000    2.81611   -1.20088
 69 O    -0.56699   -1.70229    1.07471
 70 O     0.56699   -1.70229    1.07471
 71 O     0.00000   -0.77115    0.37715
 72 N     0.00000   -0.21806   -0.16098
 73 N    -0.00000    0.16092    0.23175
 74 O    -0.00000    0.05756    0.17790

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.230092   24.397288    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.472449   23.542234    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.022098   25.284708    ( 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  02:49:55  -2.92   +inf  -609.357495    3      1      
iter:   2  02:51:54  -3.66  -3.47  -609.379485    3      1      
iter:   3  02:53:52  -4.15  -3.62  -609.369578    3      1      
iter:   4  02:55:50  -4.01  -3.85  -609.366749    3      1      
iter:   5  02:57:47  -4.34  -3.93  -609.367633    3      1      
iter:   6  02:59:45  -5.11  -4.11  -609.370273    3      1      
iter:   7  03:01:43  -5.07  -4.24  -609.368351    3      1      
iter:   8  03:03:41  -5.43  -4.40  -609.368818    2      1      
iter:   9  03:05:38  -5.65  -4.43  -609.368524    2      1      
iter:  10  03:07:36  -5.92  -4.60  -609.368719    2      1      
iter:  11  03:09:34  -6.28  -4.66  -609.368700    2      1      
iter:  12  03:11:33  -6.50  -4.77  -609.368586    2      1      
iter:  13  03:13:32  -6.72  -4.84  -609.368814    2      1      
iter:  14  03:15:31  -6.87  -5.08  -609.368617    2      1      
iter:  15  03:17:30  -7.24  -5.17  -609.368684    2      1      
iter:  16  03:19:21  -7.39  -5.19  -609.368661    2      1      
iter:  17  03:21:10  -7.62  -5.49  -609.368643    2      1      

Converged after 17 iterations.

Dipole moment: (-53.284090, -25.135441, 1.238487) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +665.890539
Potential:     -812.631993
External:        +0.000000
XC:            -493.487315
Entropy (-ST):   -0.375822
Local:          +31.048038
--------------------------
Free energy:   -609.556554
Extrapolated:  -609.368643

Fermi level: -5.48903

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79625    0.21239
  0   296     -5.59436    0.16476
  0   297     -5.53157    0.13439
  0   298     -5.27630    0.02366

  1   295     -5.83038    0.43028
  1   296     -5.59006    0.32581
  1   297     -5.52903    0.26608
  1   298     -5.30448    0.06062



Forces in eV/Ang:
  0 O    -0.00000    0.00521    2.17082
  1 Ti    0.00000   -0.04636   -3.46673
  2 Ti    0.00000   -0.00317    3.06604
  3 O    -2.46003    0.00269   -0.96801
  4 O     2.46003    0.00269   -0.96801
  5 O     0.00000   -0.00164    1.25864
  6 O    -0.00000    0.00657   -1.58868
  7 Ti    0.00000   -0.01059    1.96242
  8 Ti   -0.00000    0.02047   -1.12417
  9 O    -0.76797    0.06692    0.09587
 10 O     0.76797    0.06692    0.09587
 11 O     0.00000   -0.01010   -0.88492
 12 O    -0.00000    0.03623    0.14042
 13 Ti   -0.00000    0.46899    0.01535
 14 Ti    0.00000   -0.03919   -0.53854
 15 O    -0.13733   -0.07199    0.07959
 16 O     0.13733   -0.07199    0.07959
 17 O    -0.00000    0.27737   -1.21518
 18 O    -0.00000    0.15668    0.66366
 19 Ti   -0.00000    0.38343   -0.78932
 20 Ir    0.00000   -1.55082    0.95310
 21 O     0.23532   -0.91865   -0.00839
 22 O    -0.23532   -0.91865   -0.00839
 23 O    -0.00000    0.34328    0.24055
 24 O     0.00000   -0.00951    2.16150
 25 Ti   -0.00000    0.02058   -3.47892
 26 Ti   -0.00000    0.00392    3.06524
 27 O    -2.45726   -0.00088   -0.96635
 28 O     2.45726   -0.00088   -0.96635
 29 O     0.00000   -0.01519    1.17477
 30 O     0.00000   -0.00916   -1.58965
 31 Ti   -0.00000    0.02586    1.98574
 32 Ti   -0.00000    0.09960   -1.34887
 33 O    -0.82505   -0.04037    0.13900
 34 O     0.82505   -0.04037    0.13900
 35 O     0.00000   -0.01497   -0.86079
 36 O    -0.00000    0.07542    0.25458
 37 Ti    0.00000   -0.63775    0.00778
 38 Ti    0.00000   -0.10153   -0.62844
 39 O    -0.14662    0.09238    0.06182
 40 O     0.14662    0.09238    0.06182
 41 O    -0.00000    0.19636    0.65220
 42 O    -0.00000    0.24158    0.75601
 43 Ti    0.00000   -0.81560   -0.98409
 44 Ti    0.00000   -0.76751   -3.38002
 45 O    -0.46848    2.30520    0.91067
 46 O     0.46848    2.30520    0.91067
 47 O    -0.00000    0.27033    0.92511
 48 O    -0.00000    0.00377    2.15659
 49 Ti   -0.00000    0.02633   -3.43532
 50 Ti    0.00000   -0.00036    3.06822
 51 O    -2.46116   -0.00191   -0.96796
 52 O     2.46116   -0.00191   -0.96796
 53 O    -0.00000    0.01517    1.10260
 54 O    -0.00000    0.00412   -1.58923
 55 Ti    0.00000   -0.01216    1.98582
 56 Ti    0.00000   -0.13072   -1.20932
 57 O    -0.78902   -0.04061    0.09587
 58 O     0.78902   -0.04061    0.09587
 59 O    -0.00000    0.04206   -0.86123
 60 O     0.00000   -0.09423    0.22329
 61 Ti   -0.00000    0.01915   -0.58095
 62 Ti   -0.00000    0.18103   -0.53099
 63 O     0.00837   -0.03128    0.10749
 64 O    -0.00837   -0.03128    0.10749
 65 O     0.00000   -0.26067    0.70409
 66 O     0.00000   -0.30750    0.56080
 67 Ti   -0.00000    0.49450   -0.98140
 68 Ti   -0.00000    2.81310   -1.19956
 69 O    -0.56687   -1.70105    1.07493
 70 O     0.56687   -1.70105    1.07493
 71 O     0.00000   -0.77107    0.37623
 72 N     0.00000   -0.33272   -0.14284
 73 N    -0.00000    0.25124    0.17712
 74 O    -0.00000    0.05594    0.17278

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.230957   24.401230    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.473051   23.548192    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.026556   25.287528    ( 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  03:41:12  -3.62   +inf  -609.368116    3      1      
iter:   2  03:43:08  -4.37  -3.82  -609.372561    3      1      
iter:   3  03:45:06  -4.57  -3.94  -609.367905    3      1      
iter:   4  03:47:04  -4.30  -4.03  -609.369496    3      1      
iter:   5  03:49:02  -5.31  -4.42  -609.369876    3      1      
iter:   6  03:51:01  -5.68  -4.52  -609.369434    2      1      
iter:   7  03:53:00  -5.56  -4.62  -609.369768    2      1      
iter:   8  03:54:58  -5.86  -4.71  -609.369652    2      1      
iter:   9  03:56:55  -6.48  -4.82  -609.369467    2      1      
iter:  10  03:58:54  -6.64  -4.95  -609.369763    2      1      
iter:  11  04:00:53  -6.64  -5.04  -609.369592    2      1      
iter:  12  04:02:52  -6.91  -5.13  -609.369618    2      1      
iter:  13  04:04:42  -7.33  -5.40  -609.369618    2      1      
iter:  14  04:06:32  -7.44  -5.38  -609.369630    2      1      

Converged after 14 iterations.

Dipole moment: (-53.284109, -25.135019, 1.235949) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +665.864322
Potential:     -812.620349
External:        +0.000000
XC:            -493.473572
Entropy (-ST):   -0.375683
Local:          +31.047811
--------------------------
Free energy:   -609.557471
Extrapolated:  -609.369630

Fermi level: -5.49106

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79862    0.21242
  0   296     -5.59640    0.16476
  0   297     -5.53355    0.13437
  0   298     -5.27809    0.02361

  1   295     -5.83272    0.43032
  1   296     -5.59199    0.32573
  1   297     -5.53102    0.26604
  1   298     -5.30655    0.06065



Forces in eV/Ang:
  0 O    -0.00000    0.00521    2.17124
  1 Ti    0.00000   -0.04639   -3.46717
  2 Ti    0.00000   -0.00317    3.06586
  3 O    -2.46008    0.00269   -0.96760
  4 O     2.46008    0.00269   -0.96760
  5 O     0.00000   -0.00163    1.25939
  6 O    -0.00000    0.00657   -1.58831
  7 Ti    0.00000   -0.01058    1.96221
  8 Ti   -0.00000    0.02050   -1.12495
  9 O    -0.76801    0.06695    0.09605
 10 O     0.76801    0.06695    0.09605
 11 O     0.00000   -0.01010   -0.88469
 12 O    -0.00000    0.03630    0.14177
 13 Ti   -0.00000    0.46744    0.01477
 14 Ti    0.00000   -0.03914   -0.53827
 15 O    -0.13698   -0.07181    0.07972
 16 O     0.13698   -0.07181    0.07972
 17 O    -0.00000    0.27516   -1.21272
 18 O    -0.00000    0.15664    0.66298
 19 Ti   -0.00000    0.38321   -0.78807
 20 Ir    0.00000   -1.54642    0.94522
 21 O     0.23252   -0.91397   -0.00369
 22 O    -0.23252   -0.91397   -0.00369
 23 O    -0.00000    0.34326    0.24037
 24 O     0.00000   -0.00951    2.16191
 25 Ti   -0.00000    0.02059   -3.47937
 26 Ti   -0.00000    0.00392    3.06505
 27 O    -2.45731   -0.00088   -0.96593
 28 O     2.45731   -0.00088   -0.96593
 29 O     0.00000   -0.01520    1.17548
 30 O     0.00000   -0.00917   -1.58928
 31 Ti   -0.00000    0.02586    1.98554
 32 Ti   -0.00000    0.09957   -1.34949
 33 O    -0.82510   -0.04040    0.13920
 34 O     0.82510   -0.04040    0.13920
 35 O     0.00000   -0.01498   -0.86063
 36 O    -0.00000    0.07496    0.25531
 37 Ti    0.00000   -0.63561    0.00724
 38 Ti    0.00000   -0.10140   -0.62797
 39 O    -0.14620    0.09220    0.06196
 40 O     0.14620    0.09220    0.06196
 41 O    -0.00000    0.19607    0.65223
 42 O    -0.00000    0.24139    0.75546
 43 Ti    0.00000   -0.81509   -0.98244
 44 Ti    0.00000   -0.76846   -3.37484
 45 O    -0.47157    2.30090    0.91485
 46 O     0.47157    2.30090    0.91485
 47 O    -0.00000    0.26973    0.92438
 48 O    -0.00000    0.00376    2.15698
 49 Ti   -0.00000    0.02634   -3.43576
 50 Ti    0.00000   -0.00036    3.06803
 51 O    -2.46121   -0.00191   -0.96755
 52 O     2.46121   -0.00191   -0.96755
 53 O    -0.00000    0.01518    1.10329
 54 O    -0.00000    0.00412   -1.58886
 55 Ti    0.00000   -0.01216    1.98560
 56 Ti    0.00000   -0.13073   -1.20991
 57 O    -0.78907   -0.04061    0.09605
 58 O     0.78907   -0.04061    0.09605
 59 O    -0.00000    0.04208   -0.86106
 60 O     0.00000   -0.09392    0.22378
 61 Ti   -0.00000    0.01884   -0.58031
 62 Ti   -0.00000    0.18083   -0.53062
 63 O     0.00854   -0.03127    0.10755
 64 O    -0.00854   -0.03127    0.10755
 65 O     0.00000   -0.26042    0.70396
 66 O     0.00000   -0.30734    0.56023
 67 Ti   -0.00000    0.49411   -0.98068
 68 Ti   -0.00000    2.81163   -1.19857
 69 O    -0.56719   -1.70088    1.07403
 70 O     0.56719   -1.70088    1.07403
 71 O     0.00000   -0.77045    0.37591
 72 N     0.00000   -0.16002    0.02441
 73 N    -0.00000    0.13587    0.07945
 74 O     0.00000   -0.01144    0.06461

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.230508   24.408523    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.475267   23.556697    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.033101   25.289994    ( 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  04:20:25  -3.24   +inf  -609.378394    3      1      
iter:   2  04:22:24  -3.95  -3.72  -609.371849    3      1      
iter:   3  04:24:23  -4.06  -3.85  -609.372887    3      1      
iter:   4  04:26:21  -4.03  -4.01  -609.371767    3      1      
iter:   5  04:28:20  -4.94  -4.24  -609.370493    2      1      
iter:   6  04:30:19  -5.33  -4.30  -609.371392    3      1      
iter:   7  04:32:18  -5.18  -4.41  -609.370834    2      1      
iter:   8  04:34:17  -5.12  -4.49  -609.370929    2      1      
iter:   9  04:36:16  -5.84  -4.65  -609.370921    2      1      
iter:  10  04:38:15  -6.15  -4.82  -609.371085    2      1      
iter:  11  04:40:14  -6.31  -4.85  -609.370980    2      1      
iter:  12  04:42:12  -6.68  -5.09  -609.371074    1      1      
iter:  13  04:44:11  -7.06  -5.20  -609.371043    2      1      
iter:  14  04:46:10  -7.37  -5.28  -609.371129    2      1      
iter:  15  04:48:09  -7.37  -5.41  -609.371039    2      1      
iter:  16  04:50:08  -7.78  -5.45  -609.371047    2      1      

Converged after 16 iterations.

Dipole moment: (-53.284139, -25.134496, 1.234054) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +666.095959
Potential:     -812.819935
External:        +0.000000
XC:            -493.507868
Entropy (-ST):   -0.375764
Local:          +31.048678
--------------------------
Free energy:   -609.558929
Extrapolated:  -609.371047

Fermi level: -5.49273

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80036    0.21242
  0   296     -5.59813    0.16479
  0   297     -5.53518    0.13435
  0   298     -5.27933    0.02352

  1   295     -5.83443    0.43033
  1   296     -5.59343    0.32553
  1   297     -5.53268    0.26602
  1   298     -5.30862    0.06085



Forces in eV/Ang:
  0 O    -0.00000    0.00521    2.17118
  1 Ti    0.00000   -0.04647   -3.46815
  2 Ti    0.00000   -0.00317    3.06534
  3 O    -2.46005    0.00269   -0.96771
  4 O     2.46005    0.00269   -0.96771
  5 O     0.00000   -0.00161    1.25989
  6 O    -0.00000    0.00657   -1.58792
  7 Ti    0.00000   -0.01063    1.96150
  8 Ti   -0.00000    0.02046   -1.12649
  9 O    -0.76806    0.06699    0.09620
 10 O     0.76806    0.06699    0.09620
 11 O     0.00000   -0.01010   -0.88416
 12 O    -0.00000    0.03627    0.14360
 13 Ti   -0.00000    0.46459    0.01297
 14 Ti    0.00000   -0.03927   -0.53893
 15 O    -0.13674   -0.07166    0.07987
 16 O     0.13674   -0.07166    0.07987
 17 O    -0.00000    0.27026   -1.20552
 18 O    -0.00000    0.15667    0.66336
 19 Ti   -0.00000    0.38309   -0.78703
 20 Ir    0.00000   -1.53806    0.92043
 21 O     0.22928   -0.90853    0.00155
 22 O    -0.22928   -0.90853    0.00155
 23 O    -0.00000    0.34346    0.24113
 24 O     0.00000   -0.00951    2.16184
 25 Ti   -0.00000    0.02064   -3.48035
 26 Ti   -0.00000    0.00393    3.06453
 27 O    -2.45728   -0.00088   -0.96604
 28 O     2.45728   -0.00088   -0.96604
 29 O     0.00000   -0.01521    1.17588
 30 O     0.00000   -0.00917   -1.58889
 31 Ti   -0.00000    0.02590    1.98480
 32 Ti   -0.00000    0.09963   -1.35075
 33 O    -0.82513   -0.04042    0.13932
 34 O     0.82513   -0.04042    0.13932
 35 O     0.00000   -0.01500   -0.86016
 36 O    -0.00000    0.07415    0.25624
 37 Ti    0.00000   -0.63206    0.00527
 38 Ti    0.00000   -0.10100   -0.62856
 39 O    -0.14593    0.09202    0.06211
 40 O     0.14593    0.09202    0.06211
 41 O    -0.00000    0.19566    0.65158
 42 O    -0.00000    0.24110    0.75573
 43 Ti    0.00000   -0.81482   -0.98091
 44 Ti    0.00000   -0.76812   -3.36893
 45 O    -0.47434    2.29568    0.92000
 46 O     0.47434    2.29568    0.92000
 47 O    -0.00000    0.26904    0.92444
 48 O    -0.00000    0.00378    2.15691
 49 Ti   -0.00000    0.02636   -3.43671
 50 Ti    0.00000   -0.00037    3.06750
 51 O    -2.46119   -0.00191   -0.96767
 52 O     2.46119   -0.00191   -0.96767
 53 O    -0.00000    0.01520    1.10368
 54 O    -0.00000    0.00413   -1.58845
 55 Ti    0.00000   -0.01214    1.98495
 56 Ti    0.00000   -0.13077   -1.21108
 57 O    -0.78912   -0.04061    0.09620
 58 O     0.78912   -0.04061    0.09620
 59 O    -0.00000    0.04209   -0.86061
 60 O     0.00000   -0.09345    0.22454
 61 Ti   -0.00000    0.01879   -0.58049
 62 Ti   -0.00000    0.18056   -0.53109
 63 O     0.00854   -0.03128    0.10763
 64 O    -0.00854   -0.03128    0.10763
 65 O     0.00000   -0.25988    0.70433
 66 O     0.00000   -0.30704    0.56049
 67 Ti   -0.00000    0.49405   -0.97942
 68 Ti   -0.00000    2.80976   -1.19735
 69 O    -0.56772   -1.70050    1.07413
 70 O     0.56772   -1.70050    1.07413
 71 O     0.00000   -0.77002    0.37618
 72 N    -0.00000    0.08251    0.24663
 73 N     0.00000   -0.08489   -0.02667
 74 O     0.00000   -0.01365    0.01866

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.232318   24.421287    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.476769   23.571992    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.043824   25.295371    ( 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  05:02:00  -2.81   +inf  -609.376863    3      1      
iter:   2  05:03:58  -3.57  -3.64  -609.377891    3      1      
iter:   3  05:05:54  -3.79  -3.74  -609.371254    3      1      
iter:   4  05:07:51  -3.71  -3.77  -609.374374    3      1      
iter:   5  05:09:47  -4.69  -4.15  -609.372629    2      1      
iter:   6  05:11:41  -5.04  -4.21  -609.373534    3      1      
iter:   7  05:13:36  -4.87  -4.33  -609.372954    2      1      
iter:   8  05:15:30  -5.18  -4.47  -609.373331    2      1      
iter:   9  05:17:24  -5.70  -4.55  -609.373037    2      1      
iter:  10  05:19:19  -5.89  -4.63  -609.373341    2      1      
iter:  11  05:21:13  -6.26  -4.83  -609.373310    2      1      
iter:  12  05:23:08  -6.41  -4.86  -609.373299    2      1      
iter:  13  05:25:02  -6.90  -5.07  -609.373271    2      1      
iter:  14  05:26:56  -7.00  -5.19  -609.373289    2      1      
iter:  15  05:28:46  -7.04  -5.29  -609.373191    2      1      
iter:  16  05:30:36  -7.20  -5.31  -609.373289    2      1      
iter:  17  05:32:27  -7.41  -5.49  -609.373264    2      1      

Converged after 17 iterations.

Dipole moment: (-53.284115, -25.132375, 1.233458) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +666.204255
Potential:     -812.928498
External:        +0.000000
XC:            -493.508367
Entropy (-ST):   -0.375878
Local:          +31.047285
--------------------------
Free energy:   -609.561203
Extrapolated:  -609.373264

Fermi level: -5.49276

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80090    0.21247
  0   296     -5.59809    0.16476
  0   297     -5.53497    0.13422
  0   298     -5.27918    0.02348

  1   295     -5.83493    0.43039
  1   296     -5.59306    0.32518
  1   297     -5.53250    0.26581
  1   298     -5.30944    0.06127



Forces in eV/Ang:
  0 O    -0.00000    0.00522    2.17184
  1 Ti    0.00000   -0.04656   -3.46918
  2 Ti    0.00000   -0.00317    3.06482
  3 O    -2.46040    0.00269   -0.96750
  4 O     2.46040    0.00269   -0.96750
  5 O     0.00000   -0.00159    1.26113
  6 O    -0.00000    0.00657   -1.58715
  7 Ti    0.00000   -0.01062    1.96095
  8 Ti   -0.00000    0.02049   -1.12836
  9 O    -0.76815    0.06709    0.09658
 10 O     0.76815    0.06709    0.09658
 11 O     0.00000   -0.01009   -0.88336
 12 O    -0.00000    0.03637    0.14687
 13 Ti   -0.00000    0.46063    0.01068
 14 Ti    0.00000   -0.03928   -0.53959
 15 O    -0.13614   -0.07124    0.08013
 16 O     0.13614   -0.07124    0.08013
 17 O    -0.00000    0.26459   -1.19533
 18 O    -0.00000    0.15678    0.66296
 19 Ti   -0.00000    0.38358   -0.78496
 20 Ir    0.00000   -1.52490    0.88473
 21 O     0.22373   -0.89907    0.00959
 22 O    -0.22373   -0.89907    0.00959
 23 O    -0.00000    0.34342    0.23910
 24 O     0.00000   -0.00952    2.16248
 25 Ti   -0.00000    0.02069   -3.48140
 26 Ti   -0.00000    0.00392    3.06400
 27 O    -2.45762   -0.00089   -0.96583
 28 O     2.45762   -0.00089   -0.96583
 29 O     0.00000   -0.01525    1.17698
 30 O     0.00000   -0.00918   -1.58812
 31 Ti   -0.00000    0.02589    1.98427
 32 Ti   -0.00000    0.09954   -1.35231
 33 O    -0.82522   -0.04048    0.13970
 34 O     0.82522   -0.04048    0.13970
 35 O     0.00000   -0.01506   -0.85947
 36 O    -0.00000    0.07283    0.25781
 37 Ti    0.00000   -0.62639    0.00218
 38 Ti    0.00000   -0.10057   -0.62886
 39 O    -0.14517    0.09160    0.06241
 40 O     0.14517    0.09160    0.06241
 41 O    -0.00000    0.19483    0.65035
 42 O    -0.00000    0.24070    0.75555
 43 Ti    0.00000   -0.81527   -0.97940
 44 Ti    0.00000   -0.76806   -3.36288
 45 O    -0.47886    2.28621    0.92559
 46 O     0.47886    2.28621    0.92559
 47 O    -0.00000    0.26880    0.92307
 48 O    -0.00000    0.00379    2.15753
 49 Ti   -0.00000    0.02639   -3.43771
 50 Ti    0.00000   -0.00036    3.06696
 51 O    -2.46155   -0.00191   -0.96746
 52 O     2.46155   -0.00191   -0.96746
 53 O    -0.00000    0.01523    1.10477
 54 O    -0.00000    0.00413   -1.58769
 55 Ti    0.00000   -0.01214    1.98439
 56 Ti    0.00000   -0.13074   -1.21260
 57 O    -0.78922   -0.04063    0.09656
 58 O     0.78922   -0.04063    0.09656
 59 O    -0.00000    0.04213   -0.85995
 60 O     0.00000   -0.09252    0.22569
 61 Ti   -0.00000    0.01851   -0.58003
 62 Ti   -0.00000    0.18010   -0.53150
 63 O     0.00859   -0.03130    0.10778
 64 O    -0.00859   -0.03130    0.10778
 65 O     0.00000   -0.25911    0.70453
 66 O     0.00000   -0.30671    0.56023
 67 Ti   -0.00000    0.49399   -0.97858
 68 Ti   -0.00000    2.80569   -1.19573
 69 O    -0.56822   -1.69995    1.07305
 70 O     0.56822   -1.69995    1.07305
 71 O     0.00000   -0.76984    0.37508
 72 N    -0.00000    0.24889    0.38526
 73 N     0.00000   -0.21848   -0.19109
 74 O     0.00000   -0.07788   -0.00395

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.234870   24.435883    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.477695   23.587848    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.055781   25.301094    ( 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  05:52:03  -2.74   +inf  -609.370629    3      1      
iter:   2  05:54:01  -3.51  -3.54  -609.382644    3      1      
iter:   3  05:56:00  -3.89  -3.67  -609.373044    3      1      
iter:   4  05:57:58  -3.71  -3.80  -609.374203    3      1      
iter:   5  05:59:57  -4.51  -4.00  -609.375417    3      1      
iter:   6  06:01:55  -4.94  -4.14  -609.375623    3      1      
iter:   7  06:03:54  -4.82  -4.25  -609.375173    3      1      
iter:   8  06:05:53  -5.05  -4.32  -609.375507    3      1      
iter:   9  06:07:52  -5.70  -4.42  -609.374663    2      1      
iter:  10  06:09:50  -5.77  -4.56  -609.375291    2      1      
iter:  11  06:11:49  -6.17  -4.61  -609.375105    2      1      
iter:  12  06:13:39  -6.35  -4.67  -609.375086    2      1      
iter:  13  06:15:29  -6.75  -4.95  -609.375119    2      1      
iter:  14  06:17:19  -6.74  -5.03  -609.375196    2      1      
iter:  15  06:19:10  -6.84  -5.13  -609.375092    2      1      
iter:  16  06:21:02  -7.04  -5.22  -609.375132    2      1      
iter:  17  06:22:52  -7.45  -5.41  -609.375142    2      1      

Converged after 17 iterations.

Dipole moment: (-53.284095, -25.129190, 1.233705) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +666.121545
Potential:     -812.885100
External:        +0.000000
XC:            -493.468037
Entropy (-ST):   -0.375950
Local:          +31.044425
--------------------------
Free energy:   -609.563117
Extrapolated:  -609.375142

Fermi level: -5.49203

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80066    0.21252
  0   296     -5.59729    0.16473
  0   297     -5.53404    0.13411
  0   298     -5.27815    0.02342

  1   295     -5.83465    0.43045
  1   296     -5.59192    0.32482
  1   297     -5.53162    0.26564
  1   298     -5.30945    0.06166



Forces in eV/Ang:
  0 O    -0.00000    0.00522    2.17257
  1 Ti    0.00000   -0.04668   -3.47005
  2 Ti    0.00000   -0.00318    3.06439
  3 O    -2.46064    0.00270   -0.96730
  4 O     2.46064    0.00270   -0.96730
  5 O     0.00000   -0.00157    1.26228
  6 O    -0.00000    0.00658   -1.58641
  7 Ti    0.00000   -0.01073    1.96009
  8 Ti   -0.00000    0.02048   -1.13072
  9 O    -0.76823    0.06715    0.09681
 10 O     0.76823    0.06715    0.09681
 11 O     0.00000   -0.01009   -0.88287
 12 O    -0.00000    0.03641    0.14971
 13 Ti   -0.00000    0.45574    0.00785
 14 Ti    0.00000   -0.03947   -0.53997
 15 O    -0.13560   -0.07097    0.08031
 16 O     0.13560   -0.07097    0.08031
 17 O    -0.00000    0.25884   -1.18603
 18 O    -0.00000    0.15656    0.66205
 19 Ti   -0.00000    0.38486   -0.78225
 20 Ir    0.00000   -1.51064    0.85383
 21 O     0.21755   -0.88922    0.01727
 22 O    -0.21755   -0.88922    0.01727
 23 O    -0.00000    0.34320    0.23561
 24 O     0.00000   -0.00954    2.16319
 25 Ti   -0.00000    0.02078   -3.48230
 26 Ti   -0.00000    0.00394    3.06358
 27 O    -2.45786   -0.00089   -0.96563
 28 O     2.45786   -0.00089   -0.96563
 29 O     0.00000   -0.01527    1.17798
 30 O     0.00000   -0.00918   -1.58737
 31 Ti   -0.00000    0.02598    1.98340
 32 Ti   -0.00000    0.09961   -1.35417
 33 O    -0.82529   -0.04052    0.13992
 34 O     0.82529   -0.04052    0.13992
 35 O     0.00000   -0.01507   -0.85903
 36 O    -0.00000    0.07164    0.25908
 37 Ti    0.00000   -0.61992   -0.00147
 38 Ti    0.00000   -0.09986   -0.62919
 39 O    -0.14452    0.09130    0.06254
 40 O     0.14452    0.09130    0.06254
 41 O    -0.00000    0.19402    0.64912
 42 O    -0.00000    0.24045    0.75472
 43 Ti    0.00000   -0.81678   -0.97693
 44 Ti    0.00000   -0.77022   -3.35437
 45 O    -0.48376    2.27643    0.93025
 46 O     0.48376    2.27643    0.93025
 47 O    -0.00000    0.26890    0.92169
 48 O    -0.00000    0.00380    2.15823
 49 Ti   -0.00000    0.02642   -3.43853
 50 Ti    0.00000   -0.00037    3.06655
 51 O    -2.46179   -0.00191   -0.96725
 52 O     2.46179   -0.00191   -0.96725
 53 O    -0.00000    0.01526    1.10577
 54 O    -0.00000    0.00414   -1.58694
 55 Ti    0.00000   -0.01212    1.98362
 56 Ti    0.00000   -0.13084   -1.21440
 57 O    -0.78932   -0.04064    0.09683
 58 O     0.78932   -0.04064    0.09683
 59 O    -0.00000    0.04214   -0.85953
 60 O     0.00000   -0.09168    0.22671
 61 Ti   -0.00000    0.01842   -0.57987
 62 Ti   -0.00000    0.17951   -0.53183
 63 O     0.00865   -0.03128    0.10780
 64 O    -0.00865   -0.03128    0.10780
 65 O     0.00000   -0.25829    0.70455
 66 O     0.00000   -0.30628    0.55955
 67 Ti   -0.00000    0.49416   -0.97752
 68 Ti   -0.00000    2.80205   -1.19377
 69 O    -0.56894   -1.69929    1.07178
 70 O     0.56894   -1.69929    1.07178
 71 O     0.00000   -0.76984    0.37330
 72 N    -0.00000    0.23184    0.34330
 73 N     0.00000   -0.21641   -0.10880
 74 O     0.00000   -0.13230    0.03250

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.236573   24.444372    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.477500   23.597025    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.061310   25.304076    ( 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  06:48:26  -3.27   +inf  -609.372577    3      1      
iter:   2  06:50:24  -4.04  -3.89  -609.379241    3      1      
iter:   3  06:52:22  -4.50  -4.01  -609.375917    3      1      
iter:   4  06:54:18  -4.43  -4.16  -609.376184    3      1      
iter:   5  06:56:14  -5.02  -4.28  -609.376654    3      1      
iter:   6  06:58:10  -5.51  -4.40  -609.376773    3      1      
iter:   7  07:00:04  -5.41  -4.53  -609.376593    2      1      
iter:   8  07:01:59  -5.71  -4.60  -609.376812    2      1      
iter:   9  07:03:58  -6.26  -4.73  -609.376281    2      1      
iter:  10  07:05:59  -6.37  -4.86  -609.376643    2      1      
iter:  11  07:08:02  -6.82  -4.89  -609.376561    2      1      
iter:  12  07:10:04  -6.95  -4.96  -609.376566    2      1      
iter:  13  07:12:03  -7.26  -5.24  -609.376577    2      1      
iter:  14  07:13:58  -7.27  -5.35  -609.376609    2      1      
iter:  15  07:15:57  -7.31  -5.39  -609.376598    2      1      
iter:  16  07:17:45  -7.81  -5.52  -609.376567    2      1      

Converged after 16 iterations.

Dipole moment: (-53.284102, -25.127097, 1.235970) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +666.094882
Potential:     -812.872097
External:        +0.000000
XC:            -493.455238
Entropy (-ST):   -0.376158
Local:          +31.043965
--------------------------
Free energy:   -609.564646
Extrapolated:  -609.376567

Fermi level: -5.48959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79855    0.21255
  0   296     -5.59474    0.16468
  0   297     -5.53136    0.13398
  0   298     -5.27592    0.02346

  1   295     -5.83252    0.43049
  1   296     -5.58921    0.32457
  1   297     -5.52896    0.26541
  1   298     -5.30773    0.06204



Forces in eV/Ang:
  0 O    -0.00000    0.00523    2.17277
  1 Ti    0.00000   -0.04675   -3.47062
  2 Ti    0.00000   -0.00318    3.06434
  3 O    -2.46070    0.00270   -0.96719
  4 O     2.46070    0.00270   -0.96719
  5 O     0.00000   -0.00156    1.26281
  6 O    -0.00000    0.00658   -1.58618
  7 Ti    0.00000   -0.01075    1.95987
  8 Ti   -0.00000    0.02048   -1.13168
  9 O    -0.76830    0.06719    0.09700
 10 O     0.76830    0.06719    0.09700
 11 O     0.00000   -0.01009   -0.88253
 12 O    -0.00000    0.03639    0.15134
 13 Ti   -0.00000    0.45323    0.00629
 14 Ti    0.00000   -0.03949   -0.54015
 15 O    -0.13520   -0.07075    0.08043
 16 O     0.13520   -0.07075    0.08043
 17 O    -0.00000    0.25475   -1.18110
 18 O    -0.00000    0.15649    0.66157
 19 Ti   -0.00000    0.38591   -0.78019
 20 Ir    0.00000   -1.50050    0.83647
 21 O     0.21394   -0.88321    0.02242
 22 O    -0.21394   -0.88321    0.02242
 23 O    -0.00000    0.34334    0.23450
 24 O     0.00000   -0.00955    2.16338
 25 Ti   -0.00000    0.02082   -3.48288
 26 Ti   -0.00000    0.00395    3.06352
 27 O    -2.45792   -0.00089   -0.96552
 28 O     2.45792   -0.00089   -0.96552
 29 O     0.00000   -0.01529    1.17843
 30 O     0.00000   -0.00918   -1.58713
 31 Ti   -0.00000    0.02600    1.98317
 32 Ti   -0.00000    0.09960   -1.35491
 33 O    -0.82535   -0.04055    0.14009
 34 O     0.82535   -0.04055    0.14009
 35 O     0.00000   -0.01510   -0.85874
 36 O    -0.00000    0.07093    0.25983
 37 Ti    0.00000   -0.61664   -0.00318
 38 Ti    0.00000   -0.09952   -0.62928
 39 O    -0.14408    0.09103    0.06264
 40 O     0.14408    0.09103    0.06264
 41 O    -0.00000    0.19360    0.64807
 42 O    -0.00000    0.24036    0.75444
 43 Ti    0.00000   -0.81814   -0.97502
 44 Ti    0.00000   -0.77190   -3.35067
 45 O    -0.48688    2.27014    0.93458
 46 O     0.48688    2.27014    0.93458
 47 O    -0.00000    0.26866    0.92247
 48 O    -0.00000    0.00381    2.15841
 49 Ti   -0.00000    0.02644   -3.43908
 50 Ti    0.00000   -0.00038    3.06649
 51 O    -2.46186   -0.00191   -0.96715
 52 O     2.46186   -0.00191   -0.96715
 53 O    -0.00000    0.01527    1.10621
 54 O    -0.00000    0.00414   -1.58670
 55 Ti    0.00000   -0.01211    1.98340
 56 Ti    0.00000   -0.13085   -1.21512
 57 O    -0.78939   -0.04064    0.09701
 58 O     0.78939   -0.04064    0.09701
 59 O    -0.00000    0.04217   -0.85924
 60 O     0.00000   -0.09120    0.22725
 61 Ti   -0.00000    0.01824   -0.57958
 62 Ti   -0.00000    0.17916   -0.53200
 63 O     0.00866   -0.03125    0.10781
 64 O    -0.00866   -0.03125    0.10781
 65 O     0.00000   -0.25781    0.70449
 66 O     0.00000   -0.30614    0.55928
 67 Ti   -0.00000    0.49459   -0.97697
 68 Ti   -0.00000    2.80001   -1.19225
 69 O    -0.56912   -1.69880    1.07145
 70 O     0.56912   -1.69880    1.07145
 71 O     0.00000   -0.76989    0.37318
 72 N    -0.00000    0.14279    0.21139
 73 N     0.00000   -0.17717   -0.11545
 74 O     0.00000   -0.03419    0.11177

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.237409   24.453322    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.475519   23.603580    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.067878   25.308003    ( 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  07:37:24  -3.19   +inf  -609.356242    3      1      
iter:   2  07:39:29  -3.76  -3.24  -609.403161    4      1      
iter:   3  07:41:34  -4.36  -3.41  -609.385121    3      1      
iter:   4  07:43:39  -4.60  -3.62  -609.380706    3      1      
iter:   5  07:45:44  -4.25  -3.80  -609.371565    3      1      
iter:   6  07:47:49  -4.55  -3.83  -609.387019    3      1      
iter:   7  07:49:53  -4.79  -3.76  -609.377563    3      1      
iter:   8  07:51:57  -5.01  -4.14  -609.373889    3      1      
iter:   9  07:54:01  -5.11  -4.10  -609.380345    3      1      
iter:  10  07:56:05  -5.40  -4.12  -609.377664    3      1      
iter:  11  07:58:10  -5.78  -4.44  -609.377220    2      1      
iter:  12  08:00:16  -6.03  -4.51  -609.377388    2      1      
iter:  13  08:02:21  -6.29  -4.54  -609.377331    2      1      
iter:  14  08:04:25  -6.43  -4.76  -609.377226    2      1      
iter:  15  08:06:29  -6.55  -4.89  -609.377263    2      1      
iter:  16  08:08:25  -6.88  -5.07  -609.377132    2      1      
iter:  17  08:10:21  -7.09  -5.12  -609.377304    2      1      
iter:  18  08:12:14  -7.17  -5.23  -609.377242    2      1      
iter:  19  08:14:02  -7.34  -5.39  -609.377234    2      1      
iter:  20  08:15:48  -7.68  -5.48  -609.377252    2      1      

Converged after 20 iterations.

Dipole moment: (-53.284083, -25.124632, 1.236104) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +665.519330
Potential:     -812.431254
External:        +0.000000
XC:            -493.320312
Entropy (-ST):   -0.376177
Local:          +31.043072
--------------------------
Free energy:   -609.565340
Extrapolated:  -609.377252

Fermi level: -5.48927

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79842    0.21256
  0   296     -5.59443    0.16469
  0   297     -5.53099    0.13396
  0   298     -5.27527    0.02339

  1   295     -5.83236    0.43051
  1   296     -5.58865    0.32438
  1   297     -5.52861    0.26538
  1   298     -5.30774    0.06222



Forces in eV/Ang:
  0 O    -0.00000    0.00523    2.17323
  1 Ti    0.00000   -0.04680   -3.47082
  2 Ti    0.00000   -0.00318    3.06425
  3 O    -2.46090    0.00270   -0.96696
  4 O     2.46090    0.00270   -0.96696
  5 O     0.00000   -0.00155    1.26355
  6 O    -0.00000    0.00657   -1.58584
  7 Ti    0.00000   -0.01077    1.95987
  8 Ti   -0.00000    0.02050   -1.13220
  9 O    -0.76829    0.06722    0.09724
 10 O     0.76829    0.06722    0.09724
 11 O     0.00000   -0.01009   -0.88232
 12 O    -0.00000    0.03640    0.15259
 13 Ti   -0.00000    0.45102    0.00521
 14 Ti    0.00000   -0.03943   -0.53958
 15 O    -0.13480   -0.07061    0.08039
 16 O     0.13480   -0.07061    0.08039
 17 O    -0.00000    0.25371   -1.17834
 18 O    -0.00000    0.15628    0.66024
 19 Ti   -0.00000    0.38753   -0.77800
 20 Ir    0.00000   -1.49432    0.82597
 21 O     0.21143   -0.87953    0.02437
 22 O    -0.21143   -0.87953    0.02437
 23 O    -0.00000    0.34306    0.23033
 24 O     0.00000   -0.00955    2.16383
 25 Ti   -0.00000    0.02087   -3.48307
 26 Ti   -0.00000    0.00395    3.06343
 27 O    -2.45811   -0.00089   -0.96529
 28 O     2.45811   -0.00089   -0.96529
 29 O     0.00000   -0.01530    1.17910
 30 O     0.00000   -0.00918   -1.58679
 31 Ti   -0.00000    0.02602    1.98318
 32 Ti   -0.00000    0.09958   -1.35518
 33 O    -0.82534   -0.04057    0.14033
 34 O     0.82534   -0.04057    0.14033
 35 O     0.00000   -0.01510   -0.85857
 36 O    -0.00000    0.07043    0.26027
 37 Ti    0.00000   -0.61376   -0.00426
 38 Ti    0.00000   -0.09931   -0.62865
 39 O    -0.14368    0.09091    0.06257
 40 O     0.14368    0.09091    0.06257
 41 O    -0.00000    0.19338    0.64717
 42 O    -0.00000    0.24042    0.75336
 43 Ti    0.00000   -0.81960   -0.97277
 44 Ti    0.00000   -0.77610   -3.34537
 45 O    -0.48910    2.26639    0.93513
 46 O     0.48910    2.26639    0.93513
 47 O    -0.00000    0.26946    0.92095
 48 O    -0.00000    0.00382    2.15885
 49 Ti   -0.00000    0.02645   -3.43925
 50 Ti    0.00000   -0.00038    3.06640
 51 O    -2.46206   -0.00191   -0.96691
 52 O     2.46206   -0.00191   -0.96691
 53 O    -0.00000    0.01529    1.10690
 54 O    -0.00000    0.00414   -1.58635
 55 Ti    0.00000   -0.01212    1.98342
 56 Ti    0.00000   -0.13088   -1.21549
 57 O    -0.78940   -0.04063    0.09725
 58 O     0.78940   -0.04063    0.09725
 59 O    -0.00000    0.04218   -0.85905
 60 O     0.00000   -0.09069    0.22770
 61 Ti   -0.00000    0.01798   -0.57899
 62 Ti   -0.00000    0.17881   -0.53150
 63 O     0.00878   -0.03123    0.10774
 64 O    -0.00878   -0.03123    0.10774
 65 O     0.00000   -0.25750    0.70418
 66 O     0.00000   -0.30611    0.55829
 67 Ti   -0.00000    0.49447   -0.97621
 68 Ti   -0.00000    2.79799   -1.19127
 69 O    -0.56974   -1.69877    1.07043
 70 O     0.56974   -1.69877    1.07043
 71 O     0.00000   -0.77041    0.37160
 72 N     0.00000   -0.07911   -0.15651
 73 N    -0.00000    0.07607    0.21496
 74 O     0.00000   -0.06185    0.07449

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.240067   24.472941    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.473667   23.623710    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.082591   25.316804    ( 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  08:27:38  -2.52   +inf  -609.360550    4      1      
iter:   2  08:29:40  -3.23  -3.15  -609.409047    4      1      
iter:   3  08:31:44  -3.73  -3.30  -609.386301    3      1      
iter:   4  08:33:47  -3.69  -3.53  -609.374079    4      1      
iter:   5  08:35:50  -3.79  -3.63  -609.372387    3      1      
iter:   6  08:37:54  -4.48  -3.73  -609.388016    3      1      
iter:   7  08:39:59  -4.43  -3.72  -609.373058    3      1      
iter:   8  08:42:04  -4.91  -3.96  -609.378595    3      1      
iter:   9  08:44:08  -5.12  -4.10  -609.377496    3      1      
iter:  10  08:46:13  -5.23  -4.26  -609.377960    3      1      
iter:  11  08:48:18  -5.70  -4.33  -609.377818    2      1      
iter:  12  08:50:22  -5.94  -4.40  -609.377872    3      1      
iter:  13  08:52:27  -6.03  -4.65  -609.377985    2      1      
iter:  14  08:54:33  -6.51  -4.79  -609.377685    2      1      
iter:  15  08:56:37  -6.64  -4.87  -609.377879    2      1      
iter:  16  08:58:32  -6.98  -5.06  -609.377837    2      1      
iter:  17  09:00:28  -7.12  -5.12  -609.377911    2      1      
iter:  18  09:02:21  -7.24  -5.30  -609.377888    2      1      
iter:  19  09:04:09  -7.49  -5.38  -609.377893    2      1      

Converged after 19 iterations.

Dipole moment: (-53.284084, -25.120252, 1.235079) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +664.996065
Potential:     -812.048878
External:        +0.000000
XC:            -493.178199
Entropy (-ST):   -0.376346
Local:          +31.041293
--------------------------
Free energy:   -609.566066
Extrapolated:  -609.377893

Fermi level: -5.48983

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79940    0.21260
  0   296     -5.59494    0.16467
  0   297     -5.53132    0.13384
  0   298     -5.27555    0.02333

  1   295     -5.83328    0.43056
  1   296     -5.58878    0.32400
  1   297     -5.52899    0.26519
  1   298     -5.30920    0.06270



Forces in eV/Ang:
  0 O    -0.00000    0.00524    2.17364
  1 Ti    0.00000   -0.04695   -3.47248
  2 Ti    0.00000   -0.00318    3.06317
  3 O    -2.46104    0.00270   -0.96712
  4 O     2.46104    0.00270   -0.96712
  5 O     0.00000   -0.00152    1.26457
  6 O    -0.00000    0.00657   -1.58513
  7 Ti    0.00000   -0.01083    1.95898
  8 Ti   -0.00000    0.02050   -1.13467
  9 O    -0.76847    0.06729    0.09749
 10 O     0.76847    0.06729    0.09749
 11 O     0.00000   -0.01009   -0.88181
 12 O    -0.00000    0.03639    0.15607
 13 Ti   -0.00000    0.44519    0.00169
 14 Ti    0.00000   -0.03948   -0.53971
 15 O    -0.13388   -0.07022    0.08053
 16 O     0.13388   -0.07022    0.08053
 17 O    -0.00000    0.24732   -1.16956
 18 O    -0.00000    0.15597    0.65874
 19 Ti   -0.00000    0.39021   -0.77219
 20 Ir    0.00000   -1.47854    0.78986
 21 O     0.20449   -0.86798    0.03454
 22 O    -0.20449   -0.86798    0.03454
 23 O    -0.00000    0.34312    0.22659
 24 O     0.00000   -0.00957    2.16420
 25 Ti   -0.00000    0.02096   -3.48474
 26 Ti   -0.00000    0.00395    3.06235
 27 O    -2.45824   -0.00090   -0.96545
 28 O     2.45824   -0.00090   -0.96545
 29 O     0.00000   -0.01534    1.17997
 30 O     0.00000   -0.00918   -1.58607
 31 Ti   -0.00000    0.02610    1.98229
 32 Ti   -0.00000    0.09956   -1.35716
 33 O    -0.82549   -0.04062    0.14055
 34 O     0.82549   -0.04062    0.14055
 35 O     0.00000   -0.01513   -0.85814
 36 O    -0.00000    0.06897    0.26179
 37 Ti    0.00000   -0.60661   -0.00851
 38 Ti    0.00000   -0.09861   -0.62857
 39 O    -0.14275    0.09049    0.06272
 40 O     0.14275    0.09049    0.06272
 41 O    -0.00000    0.19246    0.64574
 42 O    -0.00000    0.24019    0.75204
 43 Ti    0.00000   -0.82234   -0.96653
 44 Ti    0.00000   -0.78084   -3.33183
 45 O    -0.49603    2.25365    0.94405
 46 O     0.49603    2.25365    0.94405
 47 O    -0.00000    0.26939    0.92015
 48 O    -0.00000    0.00384    2.15921
 49 Ti   -0.00000    0.02648   -3.44084
 50 Ti    0.00000   -0.00038    3.06532
 51 O    -2.46220   -0.00191   -0.96707
 52 O     2.46220   -0.00191   -0.96707
 53 O    -0.00000    0.01534    1.10778
 54 O    -0.00000    0.00414   -1.58562
 55 Ti    0.00000   -0.01213    1.98259
 56 Ti    0.00000   -0.13090   -1.21748
 57 O    -0.78958   -0.04062    0.09750
 58 O     0.78958   -0.04062    0.09750
 59 O    -0.00000    0.04221   -0.85863
 60 O     0.00000   -0.08948    0.22899
 61 Ti   -0.00000    0.01796   -0.57865
 62 Ti   -0.00000    0.17804   -0.53152
 63 O     0.00891   -0.03120    0.10777
 64 O    -0.00891   -0.03120    0.10777
 65 O     0.00000   -0.25643    0.70398
 66 O     0.00000   -0.30579    0.55708
 67 Ti   -0.00000    0.49464   -0.97326
 68 Ti   -0.00000    2.79333   -1.18700
 69 O    -0.57079   -1.69781    1.07007
 70 O     0.57079   -1.69781    1.07007
 71 O     0.00000   -0.77035    0.37046
 72 N     0.00000   -0.19126   -0.34140
 73 N    -0.00000    0.20017    0.43518
 74 O     0.00000   -0.14760    0.04726

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.242086   24.482402    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.472987   23.637508    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.088653   25.321168    ( 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  09:27:09  -3.06   +inf  -609.384472    3      1      
iter:   2  09:29:13  -3.84  -3.78  -609.379971    3      1      
iter:   3  09:31:17  -4.08  -3.90  -609.380634    3      1      
iter:   4  09:33:21  -4.06  -4.03  -609.379870    3      1      
iter:   5  09:35:26  -5.00  -4.26  -609.378518    2      1      
iter:   6  09:37:30  -5.29  -4.32  -609.379424    3      1      
iter:   7  09:39:34  -5.18  -4.44  -609.378978    2      1      
iter:   8  09:41:38  -5.39  -4.58  -609.378983    2      1      
iter:   9  09:43:42  -5.90  -4.69  -609.379135    2      1      
iter:  10  09:45:46  -6.33  -4.79  -609.379126    2      1      
iter:  11  09:47:49  -6.41  -4.88  -609.379110    2      1      
iter:  12  09:49:43  -6.84  -5.15  -609.379190    2      1      
iter:  13  09:51:38  -7.30  -5.18  -609.379105    2      1      
iter:  14  09:53:32  -7.51  -5.25  -609.379163    2      1      

Converged after 14 iterations.

Dipole moment: (-53.284110, -25.118921, 1.235862) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +665.192895
Potential:     -812.215389
External:        +0.000000
XC:            -493.209147
Entropy (-ST):   -0.376429
Local:          +31.040691
--------------------------
Free energy:   -609.567378
Extrapolated:  -609.379163

Fermi level: -5.48871

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79867    0.21264
  0   296     -5.59366    0.16459
  0   297     -5.53000    0.13373
  0   298     -5.27462    0.02337

  1   295     -5.83251    0.43061
  1   296     -5.58745    0.32380
  1   297     -5.52770    0.26500
  1   298     -5.30857    0.06297



Forces in eV/Ang:
  0 O    -0.00000    0.00524    2.17367
  1 Ti    0.00000   -0.04702   -3.47361
  2 Ti    0.00000   -0.00318    3.06265
  3 O    -2.46105    0.00271   -0.96700
  4 O     2.46105    0.00271   -0.96700
  5 O     0.00000   -0.00150    1.26538
  6 O    -0.00000    0.00657   -1.58452
  7 Ti    0.00000   -0.01088    1.95816
  8 Ti   -0.00000    0.02050   -1.13668
  9 O    -0.76857    0.06736    0.09768
 10 O     0.76857    0.06736    0.09768
 11 O     0.00000   -0.01009   -0.88129
 12 O    -0.00000    0.03642    0.15832
 13 Ti   -0.00000    0.44181    0.00022
 14 Ti    0.00000   -0.03962   -0.53936
 15 O    -0.13346   -0.06995    0.08088
 16 O     0.13346   -0.06995    0.08088
 17 O    -0.00000    0.24218   -1.16420
 18 O    -0.00000    0.15597    0.65832
 19 Ti   -0.00000    0.39040   -0.76968
 20 Ir    0.00000   -1.46816    0.76677
 21 O     0.19999   -0.86022    0.04154
 22 O    -0.19999   -0.86022    0.04154
 23 O    -0.00000    0.34329    0.22640
 24 O     0.00000   -0.00958    2.16423
 25 Ti   -0.00000    0.02100   -3.48591
 26 Ti   -0.00000    0.00397    3.06182
 27 O    -2.45826   -0.00090   -0.96533
 28 O     2.45826   -0.00090   -0.96533
 29 O     0.00000   -0.01537    1.18064
 30 O     0.00000   -0.00919   -1.58546
 31 Ti   -0.00000    0.02612    1.98144
 32 Ti   -0.00000    0.09963   -1.35880
 33 O    -0.82559   -0.04067    0.14073
 34 O     0.82559   -0.04067    0.14073
 35 O     0.00000   -0.01515   -0.85769
 36 O    -0.00000    0.06817    0.26305
 37 Ti    0.00000   -0.60207   -0.01027
 38 Ti    0.00000   -0.09809   -0.62812
 39 O    -0.14221    0.09016    0.06309
 40 O     0.14221    0.09016    0.06309
 41 O    -0.00000    0.19169    0.64578
 42 O    -0.00000    0.23974    0.75189
 43 Ti    0.00000   -0.82299   -0.96405
 44 Ti    0.00000   -0.78131   -3.32637
 45 O    -0.50100    2.24476    0.95097
 46 O     0.50100    2.24476    0.95097
 47 O    -0.00000    0.26873    0.92086
 48 O    -0.00000    0.00384    2.15922
 49 Ti   -0.00000    0.02652   -3.44196
 50 Ti    0.00000   -0.00039    3.06479
 51 O    -2.46222   -0.00191   -0.96696
 52 O     2.46222   -0.00191   -0.96696
 53 O    -0.00000    0.01535    1.10843
 54 O    -0.00000    0.00415   -1.58501
 55 Ti    0.00000   -0.01209    1.98183
 56 Ti    0.00000   -0.13098   -1.21898
 57 O    -0.78970   -0.04064    0.09772
 58 O     0.78970   -0.04064    0.09772
 59 O    -0.00000    0.04222   -0.85817
 60 O     0.00000   -0.08897    0.22982
 61 Ti   -0.00000    0.01767   -0.57796
 62 Ti   -0.00000    0.17764   -0.53112
 63 O     0.00898   -0.03119    0.10794
 64 O    -0.00898   -0.03119    0.10794
 65 O     0.00000   -0.25577    0.70412
 66 O     0.00000   -0.30537    0.55695
 67 Ti   -0.00000    0.49491   -0.97192
 68 Ti   -0.00000    2.79124   -1.18519
 69 O    -0.57100   -1.69712    1.06953
 70 O     0.57100   -1.69712    1.06953
 71 O     0.00000   -0.76985    0.37054
 72 N     0.00000   -0.12748   -0.21032
 73 N    -0.00000    0.14042    0.27670
 74 O     0.00000   -0.11665    0.08964

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.243715   24.484091    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.472840   23.644909    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.088734   25.322840    ( 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  10:19:24  -3.59   +inf  -609.399672    3      1      
iter:   2  10:21:28  -4.26  -3.53  -609.379438    3      1      
iter:   3  10:23:33  -4.71  -3.74  -609.382887    3      1      
iter:   4  10:25:45  -4.84  -3.89  -609.380886    3      1      
iter:   5  10:27:49  -4.51  -4.05  -609.380547    3      1      
iter:   6  10:29:50  -5.09  -4.15  -609.381418    3      1      
iter:   7  10:31:51  -5.15  -4.41  -609.380581    3      1      
iter:   8  10:33:52  -5.49  -4.47  -609.380665    3      1      
iter:   9  10:35:53  -5.92  -4.50  -609.380567    2      1      
iter:  10  10:37:54  -6.04  -4.65  -609.380345    2      1      
iter:  11  10:39:55  -6.55  -4.66  -609.380545    2      1      
iter:  12  10:41:57  -6.71  -4.71  -609.380360    2      1      
iter:  13  10:43:58  -6.62  -4.93  -609.380517    2      1      
iter:  14  10:46:00  -7.08  -5.08  -609.380473    2      1      
iter:  15  10:48:00  -7.17  -5.16  -609.380510    2      1      
iter:  16  10:49:59  -7.42  -5.31  -609.380505    2      1      

Converged after 16 iterations.

Dipole moment: (-53.284120, -25.118930, 1.236668) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +665.706037
Potential:     -812.626579
External:        +0.000000
XC:            -493.313394
Entropy (-ST):   -0.376515
Local:          +31.041689
--------------------------
Free energy:   -609.568762
Extrapolated:  -609.380505

Fermi level: -5.48776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79788    0.21265
  0   296     -5.59253    0.16452
  0   297     -5.52893    0.13366
  0   298     -5.27412    0.02347

  1   295     -5.83172    0.43063
  1   296     -5.58646    0.32377
  1   297     -5.52663    0.26487
  1   298     -5.30780    0.06306



Forces in eV/Ang:
  0 O    -0.00000    0.00525    2.17374
  1 Ti    0.00000   -0.04704   -3.47426
  2 Ti    0.00000   -0.00318    3.06245
  3 O    -2.46098    0.00271   -0.96711
  4 O     2.46098    0.00271   -0.96711
  5 O     0.00000   -0.00149    1.26543
  6 O    -0.00000    0.00658   -1.58438
  7 Ti    0.00000   -0.01085    1.95788
  8 Ti   -0.00000    0.02048   -1.13749
  9 O    -0.76863    0.06739    0.09771
 10 O     0.76863    0.06739    0.09771
 11 O     0.00000   -0.01008   -0.88091
 12 O    -0.00000    0.03644    0.15946
 13 Ti   -0.00000    0.44076   -0.00055
 14 Ti    0.00000   -0.03969   -0.54009
 15 O    -0.13344   -0.06984    0.08103
 16 O     0.13344   -0.06984    0.08103
 17 O    -0.00000    0.23880   -1.16119
 18 O    -0.00000    0.15616    0.65902
 19 Ti   -0.00000    0.39011   -0.76917
 20 Ir    0.00000   -1.46328    0.74679
 21 O     0.19860   -0.85698    0.04562
 22 O    -0.19860   -0.85698    0.04562
 23 O    -0.00000    0.34388    0.22789
 24 O     0.00000   -0.00958    2.16429
 25 Ti   -0.00000    0.02101   -3.48657
 26 Ti   -0.00000    0.00396    3.06161
 27 O    -2.45818   -0.00090   -0.96544
 28 O     2.45818   -0.00090   -0.96544
 29 O     0.00000   -0.01538    1.18067
 30 O     0.00000   -0.00920   -1.58532
 31 Ti   -0.00000    0.02608    1.98115
 32 Ti   -0.00000    0.09959   -1.35964
 33 O    -0.82565   -0.04068    0.14075
 34 O     0.82565   -0.04068    0.14075
 35 O     0.00000   -0.01518   -0.85734
 36 O    -0.00000    0.06780    0.26395
 37 Ti    0.00000   -0.60092   -0.01154
 38 Ti    0.00000   -0.09791   -0.62865
 39 O    -0.14211    0.09003    0.06329
 40 O     0.14211    0.09003    0.06329
 41 O    -0.00000    0.19143    0.64610
 42 O    -0.00000    0.23962    0.75248
 43 Ti    0.00000   -0.82317   -0.96356
 44 Ti    0.00000   -0.77799   -3.32793
 45 O    -0.50359    2.23998    0.95766
 46 O     0.50359    2.23998    0.95766
 47 O    -0.00000    0.26777    0.92239
 48 O    -0.00000    0.00384    2.15928
 49 Ti   -0.00000    0.02653   -3.44263
 50 Ti    0.00000   -0.00038    3.06458
 51 O    -2.46215   -0.00191   -0.96707
 52 O     2.46215   -0.00191   -0.96707
 53 O    -0.00000    0.01535    1.10842
 54 O    -0.00000    0.00415   -1.58487
 55 Ti    0.00000   -0.01208    1.98150
 56 Ti    0.00000   -0.13092   -1.21968
 57 O    -0.78975   -0.04066    0.09772
 58 O     0.78975   -0.04066    0.09772
 59 O    -0.00000    0.04223   -0.85786
 60 O     0.00000   -0.08881    0.23026
 61 Ti   -0.00000    0.01778   -0.57797
 62 Ti   -0.00000    0.17759   -0.53157
 63 O     0.00893   -0.03123    0.10810
 64 O    -0.00893   -0.03123    0.10810
 65 O     0.00000   -0.25565    0.70434
 66 O     0.00000   -0.30535    0.55743
 67 Ti   -0.00000    0.49538   -0.97152
 68 Ti   -0.00000    2.79020   -1.18426
 69 O    -0.57084   -1.69678    1.07038
 70 O     0.57084   -1.69678    1.07038
 71 O     0.00000   -0.76957    0.37139
 72 N     0.00000   -0.01466    0.00416
 73 N     0.00000   -0.08464    0.08997
 74 O     0.00000   -0.03804    0.14627

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.249862   24.498433    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.468506   23.674063    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.097319   25.333681    ( 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  11:08:59  -2.48   +inf  -609.398700    2      1      
iter:   2  11:11:04  -3.25  -3.46  -609.386083    3      1      
iter:   3  11:13:08  -3.50  -3.59  -609.386203    3      1      
iter:   4  11:15:14  -3.45  -3.77  -609.381217    3      1      
iter:   5  11:17:18  -4.38  -3.98  -609.382716    3      1      
iter:   6  11:19:23  -4.36  -4.06  -609.380218    3      1      
iter:   7  11:21:29  -4.60  -4.17  -609.381501    3      1      
iter:   8  11:23:32  -4.79  -4.25  -609.381161    3      1      
iter:   9  11:25:36  -5.45  -4.37  -609.380924    2      1      
iter:  10  11:27:39  -5.59  -4.50  -609.381247    2      1      
iter:  11  11:29:43  -6.04  -4.54  -609.380912    2      1      
iter:  12  11:31:47  -6.14  -4.68  -609.381259    2      1      
iter:  13  11:33:51  -6.41  -4.91  -609.381150    2      1      
iter:  14  11:35:55  -6.73  -4.93  -609.381252    2      1      
iter:  15  11:37:59  -6.91  -5.01  -609.381236    2      1      
iter:  16  11:40:04  -6.98  -5.19  -609.381199    2      1      
iter:  17  11:42:08  -7.49  -5.22  -609.381263    2      1      

Converged after 17 iterations.

Dipole moment: (-53.284143, -25.115923, 1.234762) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +666.277383
Potential:     -813.121971
External:        +0.000000
XC:            -493.392309
Entropy (-ST):   -0.376571
Local:          +31.043919
--------------------------
Free energy:   -609.569549
Extrapolated:  -609.381263

Fermi level: -5.48871

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79965    0.21273
  0   296     -5.59303    0.16432
  0   297     -5.52959    0.13351
  0   298     -5.27577    0.02361

  1   295     -5.83343    0.43073
  1   296     -5.58711    0.32351
  1   297     -5.52730    0.26458
  1   298     -5.30924    0.06333



Forces in eV/Ang:
  0 O    -0.00000    0.00526    2.17492
  1 Ti    0.00000   -0.04717   -3.47502
  2 Ti    0.00000   -0.00318    3.06228
  3 O    -2.46138    0.00271   -0.96639
  4 O     2.46138    0.00271   -0.96639
  5 O     0.00000   -0.00146    1.26753
  6 O    -0.00000    0.00659   -1.58341
  7 Ti    0.00000   -0.01089    1.95696
  8 Ti   -0.00000    0.02045   -1.14032
  9 O    -0.76878    0.06751    0.09827
 10 O     0.76878    0.06751    0.09827
 11 O     0.00000   -0.01005   -0.87995
 12 O    -0.00000    0.03669    0.16378
 13 Ti   -0.00000    0.43524   -0.00368
 14 Ti    0.00000   -0.04021   -0.54095
 15 O    -0.13270   -0.06934    0.08121
 16 O     0.13270   -0.06934    0.08121
 17 O    -0.00000    0.23066   -1.15029
 18 O    -0.00000    0.15636    0.65802
 19 Ti   -0.00000    0.39067   -0.76685
 20 Ir    0.00000   -1.44722    0.68400
 21 O     0.19110   -0.84416    0.05572
 22 O    -0.19110   -0.84416    0.05572
 23 O    -0.00000    0.34418    0.22483
 24 O     0.00000   -0.00959    2.16545
 25 Ti   -0.00000    0.02108   -3.48739
 26 Ti   -0.00000    0.00396    3.06144
 27 O    -2.45858   -0.00090   -0.96472
 28 O     2.45858   -0.00090   -0.96472
 29 O     0.00000   -0.01543    1.18265
 30 O     0.00000   -0.00921   -1.58435
 31 Ti   -0.00000    0.02608    1.98018
 32 Ti   -0.00000    0.09961   -1.36215
 33 O    -0.82578   -0.04072    0.14130
 34 O     0.82578   -0.04072    0.14130
 35 O     0.00000   -0.01525   -0.85646
 36 O    -0.00000    0.06639    0.26664
 37 Ti    0.00000   -0.59383   -0.01692
 38 Ti    0.00000   -0.09702   -0.62938
 39 O    -0.14090    0.08956    0.06350
 40 O     0.14090    0.08956    0.06350
 41 O    -0.00000    0.18981    0.64635
 42 O    -0.00000    0.23888    0.75174
 43 Ti    0.00000   -0.82488   -0.96215
 44 Ti    0.00000   -0.77586   -3.32367
 45 O    -0.51351    2.22307    0.96875
 46 O     0.51351    2.22307    0.96875
 47 O    -0.00000    0.26740    0.92031
 48 O    -0.00000    0.00385    2.16041
 49 Ti   -0.00000    0.02658   -3.44336
 50 Ti    0.00000   -0.00038    3.06440
 51 O    -2.46256   -0.00191   -0.96635
 52 O     2.46256   -0.00191   -0.96635
 53 O    -0.00000    0.01538    1.11024
 54 O    -0.00000    0.00415   -1.58390
 55 Ti    0.00000   -0.01204    1.98061
 56 Ti    0.00000   -0.13091   -1.22171
 57 O    -0.78991   -0.04073    0.09828
 58 O     0.78991   -0.04073    0.09828
 59 O    -0.00000    0.04226   -0.85708
 60 O     0.00000   -0.08805    0.23173
 61 Ti   -0.00000    0.01845   -0.57845
 62 Ti   -0.00000    0.17715   -0.53214
 63 O     0.00922   -0.03135    0.10806
 64 O    -0.00922   -0.03135    0.10806
 65 O     0.00000   -0.25472    0.70437
 66 O     0.00000   -0.30491    0.55662
 67 Ti   -0.00000    0.49631   -0.97153
 68 Ti   -0.00000    2.78619   -1.18269
 69 O    -0.57146   -1.69611    1.06855
 70 O     0.57146   -1.69611    1.06855
 71 O     0.00000   -0.76922    0.36926
 72 N    -0.00000    0.14939    0.20559
 73 N     0.00000   -0.33167   -0.25096
 74 O     0.00000   -0.01556    0.15036

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.256013   24.514272    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.464061   23.703500    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.107431   25.344801    ( 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  12:15:40  -2.44   +inf  -609.389406    3      1      
iter:   2  12:17:47  -3.23  -3.56  -609.386995    3      1      
iter:   3  12:19:50  -3.38  -3.63  -609.378918    2      1      
iter:   4  12:21:52  -3.47  -3.65  -609.382650    3      1      
iter:   5  12:23:53  -4.43  -3.98  -609.379847    2      1      
iter:   6  12:25:55  -4.65  -4.06  -609.381111    3      1      
iter:   7  12:27:55  -4.52  -4.18  -609.380271    3      1      
iter:   8  12:29:58  -4.96  -4.35  -609.380519    2      1      
iter:   9  12:31:59  -5.36  -4.43  -609.380557    2      1      
iter:  10  12:34:01  -5.63  -4.59  -609.380760    2      1      
iter:  11  12:36:02  -5.83  -4.67  -609.380379    2      1      
iter:  12  12:38:03  -6.38  -4.83  -609.380728    2      1      
iter:  13  12:40:05  -6.61  -4.91  -609.380571    2      1      
iter:  14  12:42:07  -6.83  -4.98  -609.380619    2      1      
iter:  15  12:44:09  -6.78  -5.05  -609.380675    2      1      
iter:  16  12:46:10  -7.01  -5.28  -609.380600    2      1      
iter:  17  12:48:06  -7.29  -5.39  -609.380632    1      1      
iter:  18  12:49:53  -7.46  -5.49  -609.380578    2      1      

Converged after 18 iterations.

Dipole moment: (-53.284114, -25.112354, 1.232257) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +666.630161
Potential:     -813.434791
External:        +0.000000
XC:            -493.431084
Entropy (-ST):   -0.376757
Local:          +31.043514
--------------------------
Free energy:   -609.568957
Extrapolated:  -609.380578

Fermi level: -5.49071

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80197    0.21276
  0   296     -5.59478    0.16422
  0   297     -5.53136    0.13338
  0   298     -5.27823    0.02371

  1   295     -5.83567    0.43076
  1   296     -5.58893    0.32335
  1   297     -5.52909    0.26435
  1   298     -5.31171    0.06358



Forces in eV/Ang:
  0 O    -0.00000    0.00526    2.17544
  1 Ti    0.00000   -0.04731   -3.47712
  2 Ti    0.00000   -0.00319    3.06094
  3 O    -2.46167    0.00271   -0.96641
  4 O     2.46167    0.00271   -0.96641
  5 O     0.00000   -0.00144    1.26883
  6 O    -0.00000    0.00659   -1.58234
  7 Ti    0.00000   -0.01105    1.95562
  8 Ti   -0.00000    0.02043   -1.14344
  9 O    -0.76887    0.06758    0.09850
 10 O     0.76887    0.06758    0.09850
 11 O     0.00000   -0.01003   -0.87925
 12 O    -0.00000    0.03688    0.16768
 13 Ti   -0.00000    0.42984   -0.00664
 14 Ti    0.00000   -0.04053   -0.54121
 15 O    -0.13209   -0.06897    0.08142
 16 O     0.13209   -0.06897    0.08142
 17 O    -0.00000    0.22318   -1.14333
 18 O    -0.00000    0.15634    0.65718
 19 Ti   -0.00000    0.39196   -0.76177
 20 Ir    0.00000   -1.43209    0.62832
 21 O     0.18418   -0.83166    0.06671
 22 O    -0.18418   -0.83166    0.06671
 23 O    -0.00000    0.34485    0.22106
 24 O     0.00000   -0.00961    2.16594
 25 Ti   -0.00000    0.02116   -3.48954
 26 Ti   -0.00000    0.00398    3.06011
 27 O    -2.45887   -0.00090   -0.96473
 28 O     2.45887   -0.00090   -0.96473
 29 O     0.00000   -0.01547    1.18380
 30 O     0.00000   -0.00920   -1.58327
 31 Ti   -0.00000    0.02620    1.97883
 32 Ti   -0.00000    0.09969   -1.36487
 33 O    -0.82587   -0.04075    0.14153
 34 O     0.82587   -0.04075    0.14153
 35 O     0.00000   -0.01528   -0.85582
 36 O    -0.00000    0.06512    0.26894
 37 Ti    0.00000   -0.58714   -0.02175
 38 Ti    0.00000   -0.09622   -0.62940
 39 O    -0.13995    0.08920    0.06376
 40 O     0.13995    0.08920    0.06376
 41 O    -0.00000    0.18858    0.64622
 42 O    -0.00000    0.23830    0.75106
 43 Ti    0.00000   -0.82714   -0.95723
 44 Ti    0.00000   -0.77526   -3.31749
 45 O    -0.52294    2.20699    0.98112
 46 O     0.52294    2.20699    0.98112
 47 O    -0.00000    0.26714    0.91911
 48 O    -0.00000    0.00386    2.16089
 49 Ti   -0.00000    0.02664   -3.44539
 50 Ti    0.00000   -0.00040    3.06307
 51 O    -2.46285   -0.00192   -0.96636
 52 O     2.46285   -0.00192   -0.96636
 53 O    -0.00000    0.01541    1.11134
 54 O    -0.00000    0.00414   -1.58282
 55 Ti    0.00000   -0.01198    1.97935
 56 Ti    0.00000   -0.13100   -1.22412
 57 O    -0.79003   -0.04077    0.09855
 58 O     0.79003   -0.04077    0.09855
 59 O    -0.00000    0.04226   -0.85652
 60 O     0.00000   -0.08728    0.23305
 61 Ti   -0.00000    0.01893   -0.57834
 62 Ti   -0.00000    0.17659   -0.53217
 63 O     0.00943   -0.03143    0.10819
 64 O    -0.00943   -0.03143    0.10819
 65 O     0.00000   -0.25395    0.70443
 66 O     0.00000   -0.30451    0.55587
 67 Ti   -0.00000    0.49693   -0.96892
 68 Ti   -0.00000    2.78185   -1.17958
 69 O    -0.57187   -1.69528    1.06755
 70 O     0.57187   -1.69528    1.06755
 71 O     0.00000   -0.76922    0.36745
 72 N    -0.00000    0.28774    0.48628
 73 N     0.00000   -0.47673   -0.47199
 74 O    -0.00000    0.12192    0.17025

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.262378   24.532136    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.459557   23.734182    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.119340   25.357365    ( 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  13:08:03  -2.38   +inf  -609.385694    3      1      
iter:   2  13:10:07  -3.18  -3.48  -609.391719    3      1      
iter:   3  13:12:12  -3.48  -3.57  -609.377445    3      1      
iter:   4  13:14:17  -3.35  -3.58  -609.381608    3      1      
iter:   5  13:16:22  -4.32  -3.95  -609.382365    3      1      
iter:   6  13:18:27  -4.61  -4.04  -609.381083    3      1      
iter:   7  13:20:30  -4.48  -4.14  -609.381623    2      1      
iter:   8  13:22:35  -4.85  -4.30  -609.381587    3      1      
iter:   9  13:24:39  -5.33  -4.41  -609.381193    2      1      
iter:  10  13:26:44  -5.47  -4.52  -609.381661    2      1      
iter:  11  13:28:48  -5.87  -4.57  -609.381235    2      1      
iter:  12  13:30:53  -6.05  -4.65  -609.381321    2      1      
iter:  13  13:32:57  -6.57  -4.88  -609.381388    2      1      
iter:  14  13:35:01  -6.65  -4.94  -609.381336    2      1      
iter:  15  13:36:57  -6.65  -5.02  -609.381492    2      1      
iter:  16  13:38:53  -6.67  -5.17  -609.381416    2      1      
iter:  17  13:40:47  -7.15  -5.33  -609.381358    2      1      
iter:  18  13:42:34  -7.46  -5.43  -609.381435    2      1      

Converged after 18 iterations.

Dipole moment: (-53.284100, -25.107658, 1.227541) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +666.786350
Potential:     -813.595126
External:        +0.000000
XC:            -493.424380
Entropy (-ST):   -0.376637
Local:          +31.040041
--------------------------
Free energy:   -609.569753
Extrapolated:  -609.381435

Fermi level: -5.49452

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80635    0.21281
  0   296     -5.59843    0.16415
  0   297     -5.53498    0.13329
  0   298     -5.28211    0.02373

  1   295     -5.84000    0.43083
  1   296     -5.59262    0.32325
  1   297     -5.53273    0.26417
  1   298     -5.31569    0.06368



Forces in eV/Ang:
  0 O    -0.00000    0.00528    2.17630
  1 Ti    0.00000   -0.04742   -3.47832
  2 Ti    0.00000   -0.00318    3.06014
  3 O    -2.46201    0.00272   -0.96620
  4 O     2.46201    0.00272   -0.96620
  5 O     0.00000   -0.00140    1.27040
  6 O    -0.00000    0.00660   -1.58147
  7 Ti    0.00000   -0.01107    1.95495
  8 Ti   -0.00000    0.02044   -1.14586
  9 O    -0.76898    0.06769    0.09893
 10 O     0.76898    0.06769    0.09893
 11 O     0.00000   -0.01001   -0.87857
 12 O    -0.00000    0.03710    0.17156
 13 Ti   -0.00000    0.42463   -0.00941
 14 Ti    0.00000   -0.04077   -0.54126
 15 O    -0.13129   -0.06852    0.08162
 16 O     0.13129   -0.06852    0.08162
 17 O    -0.00000    0.21633   -1.13624
 18 O    -0.00000    0.15643    0.65552
 19 Ti   -0.00000    0.39337   -0.75703
 20 Ir    0.00000   -1.41708    0.57006
 21 O     0.17730   -0.81973    0.07683
 22 O    -0.17730   -0.81973    0.07683
 23 O    -0.00000    0.34526    0.21576
 24 O     0.00000   -0.00963    2.16679
 25 Ti   -0.00000    0.02122   -3.49078
 26 Ti   -0.00000    0.00398    3.05930
 27 O    -2.45921   -0.00091   -0.96452
 28 O     2.45921   -0.00091   -0.96452
 29 O     0.00000   -0.01552    1.18524
 30 O     0.00000   -0.00922   -1.58241
 31 Ti   -0.00000    0.02620    1.97817
 32 Ti   -0.00000    0.09965   -1.36696
 33 O    -0.82597   -0.04080    0.14197
 34 O     0.82597   -0.04080    0.14197
 35 O     0.00000   -0.01533   -0.85520
 36 O    -0.00000    0.06382    0.27124
 37 Ti    0.00000   -0.58078   -0.02635
 38 Ti    0.00000   -0.09556   -0.62923
 39 O    -0.13885    0.08881    0.06402
 40 O     0.13885    0.08881    0.06402
 41 O    -0.00000    0.18727    0.64650
 42 O    -0.00000    0.23770    0.74975
 43 Ti    0.00000   -0.82913   -0.95276
 44 Ti    0.00000   -0.77539   -3.30988
 45 O    -0.53193    2.19207    0.99166
 46 O     0.53193    2.19207    0.99166
 47 O    -0.00000    0.26729    0.91682
 48 O    -0.00000    0.00387    2.16171
 49 Ti   -0.00000    0.02668   -3.44657
 50 Ti    0.00000   -0.00040    3.06226
 51 O    -2.46320   -0.00192   -0.96616
 52 O     2.46320   -0.00192   -0.96616
 53 O    -0.00000    0.01544    1.11269
 54 O    -0.00000    0.00415   -1.58194
 55 Ti    0.00000   -0.01197    1.97871
 56 Ti    0.00000   -0.13098   -1.22595
 57 O    -0.79016   -0.04082    0.09899
 58 O     0.79016   -0.04082    0.09899
 59 O    -0.00000    0.04228   -0.85597
 60 O     0.00000   -0.08642    0.23439
 61 Ti   -0.00000    0.01943   -0.57833
 62 Ti   -0.00000    0.17608   -0.53203
 63 O     0.00971   -0.03154    0.10826
 64 O    -0.00971   -0.03154    0.10826
 65 O     0.00000   -0.25309    0.70433
 66 O     0.00000   -0.30418    0.55448
 67 Ti   -0.00000    0.49720   -0.96642
 68 Ti   -0.00000    2.77737   -1.17667
 69 O    -0.57282   -1.69479    1.06636
 70 O     0.57282   -1.69479    1.06636
 71 O     0.00000   -0.76937    0.36487
 72 N    -0.00000    0.37090    0.58084
 73 N     0.00000   -0.60687   -0.59858
 74 O    -0.00000    0.12826    0.07004

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.268538   24.549027    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.453234   23.763143    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.130695   25.369625    ( 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  13:58:57  -2.42   +inf  -609.373405    3      1      
iter:   2  14:01:00  -3.20  -3.29  -609.402277    3      1      
iter:   3  14:03:03  -3.69  -3.42  -609.385649    3      1      
iter:   4  14:05:05  -3.48  -3.63  -609.378621    3      1      
iter:   5  14:07:08  -3.86  -3.69  -609.381749    3      1      
iter:   6  14:09:10  -4.65  -3.90  -609.385724    3      1      
iter:   7  14:11:12  -4.52  -4.00  -609.382863    3      1      
iter:   8  14:13:14  -4.75  -4.14  -609.383369    3      1      
iter:   9  14:15:15  -5.19  -4.21  -609.383026    2      1      
iter:  10  14:17:19  -5.52  -4.32  -609.383083    2      1      
iter:  11  14:19:23  -5.78  -4.47  -609.383178    2      1      
iter:  12  14:21:19  -5.93  -4.58  -609.382863    2      1      
iter:  13  14:23:14  -6.30  -4.64  -609.383154    2      1      
iter:  14  14:25:11  -6.59  -4.79  -609.382961    2      1      
iter:  15  14:27:08  -6.56  -4.85  -609.383237    2      1      
iter:  16  14:29:04  -6.60  -4.94  -609.383042    2      1      
iter:  17  14:31:00  -7.05  -5.20  -609.382984    2      1      
iter:  18  14:32:46  -7.32  -5.35  -609.383008    2      1      
iter:  19  14:34:34  -7.59  -5.47  -609.383000    2      1      

Converged after 19 iterations.

Dipole moment: (-53.284079, -25.103292, 1.223349) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +666.646535
Potential:     -813.521529
External:        +0.000000
XC:            -493.357982
Entropy (-ST):   -0.376708
Local:          +31.038330
--------------------------
Free energy:   -609.571355
Extrapolated:  -609.383000

Fermi level: -5.49802

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.81011    0.21283
  0   296     -5.60183    0.16411
  0   297     -5.53833    0.13321
  0   298     -5.28576    0.02376

  1   295     -5.84372    0.43086
  1   296     -5.59602    0.32316
  1   297     -5.53609    0.26402
  1   298     -5.31945    0.06382



Forces in eV/Ang:
  0 O    -0.00000    0.00528    2.17696
  1 Ti    0.00000   -0.04755   -3.47929
  2 Ti    0.00000   -0.00319    3.05983
  3 O    -2.46212    0.00272   -0.96598
  4 O     2.46212    0.00272   -0.96598
  5 O     0.00000   -0.00138    1.27159
  6 O    -0.00000    0.00661   -1.58080
  7 Ti    0.00000   -0.01114    1.95435
  8 Ti   -0.00000    0.02043   -1.14789
  9 O    -0.76910    0.06776    0.09926
 10 O     0.76910    0.06776    0.09926
 11 O     0.00000   -0.00999   -0.87812
 12 O    -0.00000    0.03723    0.17479
 13 Ti   -0.00000    0.41998   -0.01204
 14 Ti    0.00000   -0.04101   -0.54143
 15 O    -0.13056   -0.06818    0.08164
 16 O     0.13056   -0.06818    0.08164
 17 O    -0.00000    0.21053   -1.13149
 18 O    -0.00000    0.15624    0.65366
 19 Ti   -0.00000    0.39505   -0.75238
 20 Ir    0.00000   -1.40429    0.51800
 21 O     0.17113   -0.80894    0.08605
 22 O    -0.17113   -0.80894    0.08605
 23 O    -0.00000    0.34563    0.20952
 24 O     0.00000   -0.00965    2.16741
 25 Ti   -0.00000    0.02129   -3.49179
 26 Ti   -0.00000    0.00399    3.05898
 27 O    -2.45931   -0.00091   -0.96430
 28 O     2.45931   -0.00091   -0.96430
 29 O     0.00000   -0.01555    1.18633
 30 O     0.00000   -0.00922   -1.58173
 31 Ti   -0.00000    0.02625    1.97755
 32 Ti   -0.00000    0.09966   -1.36868
 33 O    -0.82607   -0.04084    0.14227
 34 O     0.82607   -0.04084    0.14227
 35 O     0.00000   -0.01537   -0.85481
 36 O    -0.00000    0.06274    0.27312
 37 Ti    0.00000   -0.57540   -0.03058
 38 Ti    0.00000   -0.09491   -0.62922
 39 O    -0.13792    0.08848    0.06404
 40 O     0.13792    0.08848    0.06404
 41 O    -0.00000    0.18629    0.64627
 42 O    -0.00000    0.23736    0.74822
 43 Ti    0.00000   -0.83165   -0.94802
 44 Ti    0.00000   -0.77698   -3.30437
 45 O    -0.54052    2.17839    1.00202
 46 O     0.54052    2.17839    1.00202
 47 O    -0.00000    0.26762    0.91440
 48 O    -0.00000    0.00389    2.16232
 49 Ti   -0.00000    0.02673   -3.44750
 50 Ti    0.00000   -0.00040    3.06194
 51 O    -2.46331   -0.00192   -0.96594
 52 O     2.46331   -0.00192   -0.96594
 53 O    -0.00000    0.01547    1.11371
 54 O    -0.00000    0.00414   -1.58125
 55 Ti    0.00000   -0.01193    1.97813
 56 Ti    0.00000   -0.13100   -1.22746
 57 O    -0.79029   -0.04085    0.09931
 58 O     0.79029   -0.04085    0.09931
 59 O    -0.00000    0.04230   -0.85561
 60 O     0.00000   -0.08562    0.23546
 61 Ti   -0.00000    0.01991   -0.57842
 62 Ti   -0.00000    0.17560   -0.53204
 63 O     0.00999   -0.03157    0.10818
 64 O    -0.00999   -0.03157    0.10818
 65 O     0.00000   -0.25239    0.70417
 66 O     0.00000   -0.30385    0.55298
 67 Ti   -0.00000    0.49765   -0.96418
 68 Ti   -0.00000    2.77325   -1.17425
 69 O    -0.57372   -1.69436    1.06503
 70 O     0.57372   -1.69436    1.06503
 71 O     0.00000   -0.76971    0.36181
 72 N    -0.00000    0.29930    0.59356
 73 N     0.00000   -0.58620   -0.58390
 74 O    -0.00000    0.16954    0.06856

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 O                
            O                     
                 N                
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   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      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.274466   24.567170    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.446433   23.793248    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.142917   25.382453    ( 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  14:54:19  -2.39   +inf  -609.372853    3      1      
iter:   2  14:56:22  -3.18  -3.24  -609.406372    3      1      
iter:   3  14:58:27  -3.67  -3.37  -609.387983    3      1      
iter:   4  15:00:30  -3.49  -3.59  -609.379164    4      1      
iter:   5  15:02:34  -3.74  -3.62  -609.381451    3      1      
iter:   6  15:04:37  -4.61  -3.83  -609.387733    3      1      
iter:   7  15:06:39  -4.49  -3.91  -609.383146    3      1      
iter:   8  15:08:42  -4.76  -4.12  -609.384105    3      1      
iter:   9  15:10:42  -5.11  -4.16  -609.383735    2      1      
iter:  10  15:12:41  -5.44  -4.27  -609.383864    2      1      
iter:  11  15:14:40  -5.75  -4.42  -609.383883    2      1      
iter:  12  15:16:40  -5.84  -4.52  -609.383546    2      1      
iter:  13  15:18:36  -6.24  -4.57  -609.384022    2      1      
iter:  14  15:20:31  -6.39  -4.80  -609.383683    2      1      
iter:  15  15:22:27  -6.72  -4.87  -609.383839    2      1      
iter:  16  15:24:24  -6.76  -4.88  -609.383786    2      1      
iter:  17  15:26:20  -7.12  -5.15  -609.383727    2      1      
iter:  18  15:28:07  -7.30  -5.23  -609.383733    2      1      
iter:  19  15:29:54  -7.50  -5.33  -609.383743    2      1      

Converged after 19 iterations.

Dipole moment: (-53.284079, -25.098736, 1.217690) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +666.393306
Potential:     -813.359894
External:        +0.000000
XC:            -493.267477
Entropy (-ST):   -0.376568
Local:          +31.038605
--------------------------
Free energy:   -609.572027
Extrapolated:  -609.383743

Fermi level: -5.50290

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.81533    0.21286
  0   296     -5.60667    0.16409
  0   297     -5.54314    0.13317
  0   298     -5.29046    0.02372

  1   295     -5.84889    0.43090
  1   296     -5.60085    0.32312
  1   297     -5.54091    0.26396
  1   298     -5.32432    0.06382



Forces in eV/Ang:
  0 O    -0.00000    0.00529    2.17775
  1 Ti    0.00000   -0.04766   -3.48059
  2 Ti    0.00000   -0.00319    3.05892
  3 O    -2.46233    0.00273   -0.96583
  4 O     2.46233    0.00273   -0.96583
  5 O     0.00000   -0.00135    1.27278
  6 O    -0.00000    0.00661   -1.58001
  7 Ti    0.00000   -0.01119    1.95359
  8 Ti   -0.00000    0.02043   -1.15021
  9 O    -0.76923    0.06785    0.09953
 10 O     0.76923    0.06785    0.09953
 11 O     0.00000   -0.00998   -0.87767
 12 O    -0.00000    0.03740    0.17799
 13 Ti   -0.00000    0.41536   -0.01437
 14 Ti    0.00000   -0.04120   -0.54085
 15 O    -0.12978   -0.06785    0.08174
 16 O     0.12978   -0.06785    0.08174
 17 O    -0.00000    0.20503   -1.12846
 18 O    -0.00000    0.15618    0.65173
 19 Ti   -0.00000    0.39709   -0.74671
 20 Ir    0.00000   -1.39147    0.47107
 21 O     0.16491   -0.79843    0.09494
 22 O    -0.16491   -0.79843    0.09494
 23 O    -0.00000    0.34606    0.20336
 24 O     0.00000   -0.00966    2.16817
 25 Ti   -0.00000    0.02135   -3.49313
 26 Ti   -0.00000    0.00400    3.05807
 27 O    -2.45951   -0.00091   -0.96416
 28 O     2.45951   -0.00091   -0.96416
 29 O     0.00000   -0.01559    1.18740
 30 O     0.00000   -0.00922   -1.58093
 31 Ti   -0.00000    0.02629    1.97678
 32 Ti   -0.00000    0.09965   -1.37068
 33 O    -0.82620   -0.04087    0.14255
 34 O     0.82620   -0.04087    0.14255
 35 O     0.00000   -0.01540   -0.85441
 36 O    -0.00000    0.06167    0.27502
 37 Ti    0.00000   -0.56993   -0.03422
 38 Ti    0.00000   -0.09434   -0.62845
 39 O    -0.13692    0.08819    0.06419
 40 O     0.13692    0.08819    0.06419
 41 O    -0.00000    0.18523    0.64663
 42 O    -0.00000    0.23687    0.74662
 43 Ti    0.00000   -0.83419   -0.94213
 44 Ti    0.00000   -0.77965   -3.29545
 45 O    -0.54907    2.16534    1.01121
 46 O     0.54907    2.16534    1.01121
 47 O    -0.00000    0.26794    0.91180
 48 O    -0.00000    0.00390    2.16307
 49 Ti   -0.00000    0.02677   -3.44876
 50 Ti    0.00000   -0.00041    3.06103
 51 O    -2.46353   -0.00192   -0.96580
 52 O     2.46353   -0.00192   -0.96580
 53 O    -0.00000    0.01550    1.11472
 54 O    -0.00000    0.00414   -1.58045
 55 Ti    0.00000   -0.01192    1.97741
 56 Ti    0.00000   -0.13102   -1.22925
 57 O    -0.79045   -0.04088    0.09961
 58 O     0.79045   -0.04088    0.09961
 59 O    -0.00000    0.04231   -0.85526
 60 O     0.00000   -0.08487    0.23656
 61 Ti   -0.00000    0.02030   -0.57809
 62 Ti   -0.00000    0.17511   -0.53135
 63 O     0.01036   -0.03164    0.10821
 64 O    -0.01036   -0.03164    0.10821
 65 O     0.00000   -0.25168    0.70406
 66 O     0.00000   -0.30360    0.55140
 67 Ti   -0.00000    0.49785   -0.96118
 68 Ti   -0.00000    2.76921   -1.17104
 69 O    -0.57484   -1.69407    1.06374
 70 O     0.57484   -1.69407    1.06374
 71 O     0.00000   -0.76991    0.35895
 72 N    -0.00000    0.29608    0.61288
 73 N     0.00000   -0.39345   -0.54445
 74 O    -0.00000    0.03593   -0.02948

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.279716   24.586155    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.441201   23.821986    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.154092   25.393311    ( 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  15:56:01  -2.45   +inf  -609.376340    3      1      
iter:   2  15:58:05  -3.26  -3.42  -609.394856    3      1      
iter:   3  16:00:10  -3.75  -3.54  -609.383343    3      1      
iter:   4  16:02:16  -3.56  -3.70  -609.381093    3      1      
iter:   5  16:04:22  -4.14  -3.81  -609.383141    3      1      
iter:   6  16:06:27  -4.73  -3.99  -609.384582    3      1      
iter:   7  16:08:33  -4.54  -4.08  -609.383215    3      1      
iter:   8  16:10:39  -4.83  -4.21  -609.383518    3      1      
iter:   9  16:12:44  -5.35  -4.30  -609.382884    2      1      
iter:  10  16:14:48  -5.56  -4.43  -609.383252    2      1      
iter:  11  16:16:53  -5.91  -4.49  -609.383239    2      1      
iter:  12  16:18:57  -6.08  -4.59  -609.383084    2      1      
iter:  13  16:21:01  -6.43  -4.72  -609.383211    2      1      
iter:  14  16:23:04  -6.53  -4.84  -609.383019    2      1      
iter:  15  16:25:08  -6.42  -4.97  -609.383275    2      1      
iter:  16  16:27:14  -7.06  -5.03  -609.383150    2      1      
iter:  17  16:29:06  -6.93  -5.10  -609.383174    2      1      
iter:  18  16:30:52  -7.37  -5.25  -609.383184    2      1      
iter:  19  16:32:36  -7.50  -5.36  -609.383171    2      1      

Converged after 19 iterations.

Dipole moment: (-53.284092, -25.093678, 1.214947) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +666.347887
Potential:     -813.355307
External:        +0.000000
XC:            -493.228341
Entropy (-ST):   -0.376632
Local:          +31.040907
--------------------------
Free energy:   -609.571487
Extrapolated:  -609.383171

Fermi level: -5.50515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.81786    0.21289
  0   296     -5.60887    0.16407
  0   297     -5.54520    0.13307
  0   298     -5.29279    0.02374

  1   295     -5.85141    0.43094
  1   296     -5.60302    0.32304
  1   297     -5.54298    0.26376
  1   298     -5.32695    0.06402



Forces in eV/Ang:
  0 O    -0.00000    0.00530    2.17818
  1 Ti    0.00000   -0.04776   -3.48092
  2 Ti    0.00000   -0.00319    3.05886
  3 O    -2.46233    0.00273   -0.96539
  4 O     2.46233    0.00273   -0.96539
  5 O     0.00000   -0.00133    1.27387
  6 O    -0.00000    0.00661   -1.57961
  7 Ti    0.00000   -0.01125    1.95329
  8 Ti   -0.00000    0.02041   -1.15184
  9 O    -0.76942    0.06791    0.09986
 10 O     0.76942    0.06791    0.09986
 11 O     0.00000   -0.00998   -0.87727
 12 O    -0.00000    0.03747    0.18060
 13 Ti   -0.00000    0.41109   -0.01693
 14 Ti    0.00000   -0.04150   -0.54080
 15 O    -0.12909   -0.06754    0.08178
 16 O     0.12909   -0.06754    0.08178
 17 O    -0.00000    0.19907   -1.12423
 18 O    -0.00000    0.15596    0.64994
 19 Ti   -0.00000    0.39911   -0.74110
 20 Ir    0.00000   -1.37819    0.42476
 21 O     0.15910   -0.78848    0.10401
 22 O    -0.15910   -0.78848    0.10401
 23 O    -0.00000    0.34665    0.19888
 24 O     0.00000   -0.00967    2.16858
 25 Ti   -0.00000    0.02141   -3.49350
 26 Ti   -0.00000    0.00400    3.05800
 27 O    -2.45951   -0.00091   -0.96372
 28 O     2.45951   -0.00091   -0.96372
 29 O     0.00000   -0.01562    1.18839
 30 O     0.00000   -0.00922   -1.58053
 31 Ti   -0.00000    0.02632    1.97644
 32 Ti   -0.00000    0.09969   -1.37198
 33 O    -0.82638   -0.04090    0.14285
 34 O     0.82638   -0.04090    0.14285
 35 O     0.00000   -0.01543   -0.85407
 36 O    -0.00000    0.06068    0.27645
 37 Ti    0.00000   -0.56512   -0.03802
 38 Ti    0.00000   -0.09368   -0.62843
 39 O    -0.13607    0.08783    0.06415
 40 O     0.13607    0.08783    0.06415
 41 O    -0.00000    0.18435    0.64618
 42 O    -0.00000    0.23651    0.74517
 43 Ti    0.00000   -0.83724   -0.93631
 44 Ti    0.00000   -0.78197   -3.28720
 45 O    -0.55656    2.15348    1.02072
 46 O     0.55656    2.15348    1.02072
 47 O    -0.00000    0.26787    0.91121
 48 O    -0.00000    0.00391    2.16346
 49 Ti   -0.00000    0.02682   -3.44907
 50 Ti    0.00000   -0.00041    3.06096
 51 O    -2.46353   -0.00192   -0.96536
 52 O     2.46353   -0.00192   -0.96536
 53 O    -0.00000    0.01551    1.11566
 54 O    -0.00000    0.00414   -1.58004
 55 Ti    0.00000   -0.01188    1.97714
 56 Ti    0.00000   -0.13105   -1.23039
 57 O    -0.79065   -0.04090    0.09995
 58 O     0.79065   -0.04090    0.09995
 59 O    -0.00000    0.04233   -0.85493
 60 O     0.00000   -0.08419    0.23738
 61 Ti   -0.00000    0.02080   -0.57841
 62 Ti   -0.00000    0.17467   -0.53124
 63 O     0.01058   -0.03161    0.10803
 64 O    -0.01058   -0.03161    0.10803
 65 O     0.00000   -0.25089    0.70393
 66 O     0.00000   -0.30323    0.54997
 67 Ti   -0.00000    0.49872   -0.95838
 68 Ti   -0.00000    2.76585   -1.16782
 69 O    -0.57581   -1.69368    1.06275
 70 O     0.57581   -1.69368    1.06275
 71 O     0.00000   -0.77018    0.35700
 72 N    -0.00000    0.07206    0.47402
 73 N     0.00000   -0.33441   -0.46297
 74 O    -0.00000    0.16646    0.07073

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.284655   24.605010    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.436118   23.850249    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.165566   25.404240    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:47:13  -2.46   +inf  -609.376503    3      1      
iter:   2  16:49:19  -3.26  -3.38  -609.397734    3      1      
iter:   3  16:51:25  -3.75  -3.51  -609.384913    3      1      
iter:   4  16:53:31  -3.55  -3.69  -609.381806    3      1      
iter:   5  16:55:35  -4.04  -3.77  -609.383790    3      1      
iter:   6  16:57:39  -4.75  -3.97  -609.386000    3      1      
iter:   7  16:59:46  -4.56  -4.05  -609.384213    3      1      
iter:   8  17:01:50  -4.81  -4.19  -609.384546    3      1      
iter:   9  17:03:55  -5.29  -4.27  -609.384032    2      1      
iter:  10  17:05:59  -5.61  -4.38  -609.384275    2      1      
iter:  11  17:08:04  -5.88  -4.49  -609.384305    2      1      
iter:  12  17:10:10  -6.05  -4.59  -609.384073    2      1      
iter:  13  17:12:15  -6.35  -4.66  -609.384217    2      1      
iter:  14  17:14:19  -6.72  -4.81  -609.384113    2      1      
iter:  15  17:16:26  -6.41  -4.88  -609.384318    2      1      
iter:  16  17:18:23  -7.00  -5.02  -609.384153    2      1      
iter:  17  17:20:16  -6.92  -5.12  -609.384221    2      1      
iter:  18  17:22:04  -7.26  -5.45  -609.384215    2      1      
iter:  19  17:23:52  -7.61  -5.52  -609.384203    2      1      

Converged after 19 iterations.

Dipole moment: (-53.284092, -25.088728, 1.210811) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +666.237963
Potential:     -813.301870
External:        +0.000000
XC:            -493.175208
Entropy (-ST):   -0.376574
Local:          +31.043198
--------------------------
Free energy:   -609.572490
Extrapolated:  -609.384203

Fermi level: -5.50875

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.82168    0.21291
  0   296     -5.61247    0.16407
  0   297     -5.54868    0.13301
  0   298     -5.29624    0.02371

  1   295     -5.85519    0.43096
  1   296     -5.60658    0.32301
  1   297     -5.54648    0.26366
  1   298     -5.33069    0.06410



Forces in eV/Ang:
  0 O    -0.00000    0.00530    2.17852
  1 Ti    0.00000   -0.04785   -3.48204
  2 Ti    0.00000   -0.00320    3.05814
  3 O    -2.46248    0.00273   -0.96546
  4 O     2.46248    0.00273   -0.96546
  5 O     0.00000   -0.00130    1.27442
  6 O    -0.00000    0.00662   -1.57915
  7 Ti    0.00000   -0.01128    1.95267
  8 Ti   -0.00000    0.02040   -1.15361
  9 O    -0.76951    0.06797    0.09997
 10 O     0.76951    0.06797    0.09997
 11 O     0.00000   -0.00996   -0.87701
 12 O    -0.00000    0.03761    0.18308
 13 Ti   -0.00000    0.40732   -0.01881
 14 Ti    0.00000   -0.04165   -0.54011
 15 O    -0.12842   -0.06727    0.08192
 16 O     0.12842   -0.06727    0.08192
 17 O    -0.00000    0.19407   -1.12153
 18 O    -0.00000    0.15587    0.64850
 19 Ti   -0.00000    0.40114   -0.73543
 20 Ir    0.00000   -1.36595    0.38437
 21 O     0.15374   -0.77949    0.11223
 22 O    -0.15374   -0.77949    0.11223
 23 O    -0.00000    0.34732    0.19349
 24 O     0.00000   -0.00968    2.16891
 25 Ti   -0.00000    0.02145   -3.49464
 26 Ti   -0.00000    0.00401    3.05728
 27 O    -2.45966   -0.00091   -0.96379
 28 O     2.45966   -0.00091   -0.96379
 29 O     0.00000   -0.01565    1.18884
 30 O     0.00000   -0.00923   -1.58006
 31 Ti   -0.00000    0.02634    1.97583
 32 Ti   -0.00000    0.09968   -1.37350
 33 O    -0.82646   -0.04093    0.14295
 34 O     0.82646   -0.04093    0.14295
 35 O     0.00000   -0.01545   -0.85384
 36 O    -0.00000    0.05976    0.27788
 37 Ti    0.00000   -0.56063   -0.04083
 38 Ti    0.00000   -0.09319   -0.62761
 39 O    -0.13521    0.08761    0.06434
 40 O     0.13521    0.08761    0.06434
 41 O    -0.00000    0.18348    0.64641
 42 O    -0.00000    0.23606    0.74399
 43 Ti    0.00000   -0.83990   -0.93043
 44 Ti    0.00000   -0.78488   -3.27849
 45 O    -0.56361    2.14283    1.02895
 46 O     0.56361    2.14283    1.02895
 47 O    -0.00000    0.26804    0.90952
 48 O    -0.00000    0.00391    2.16377
 49 Ti   -0.00000    0.02685   -3.45016
 50 Ti    0.00000   -0.00041    3.06023
 51 O    -2.46369   -0.00192   -0.96543
 52 O     2.46369   -0.00192   -0.96543
 53 O    -0.00000    0.01554    1.11606
 54 O    -0.00000    0.00414   -1.57957
 55 Ti    0.00000   -0.01187    1.97655
 56 Ti    0.00000   -0.13106   -1.23174
 57 O    -0.79075   -0.04092    0.10007
 58 O     0.79075   -0.04092    0.10007
 59 O    -0.00000    0.04233   -0.85475
 60 O     0.00000   -0.08359    0.23819
 61 Ti   -0.00000    0.02109   -0.57801
 62 Ti   -0.00000    0.17424   -0.53048
 63 O     0.01088   -0.03168    0.10811
 64 O    -0.01088   -0.03168    0.10811
 65 O     0.00000   -0.25024    0.70402
 66 O     0.00000   -0.30297    0.54878
 67 Ti   -0.00000    0.49912   -0.95539
 68 Ti   -0.00000    2.76240   -1.16459
 69 O    -0.57686   -1.69347    1.06178
 70 O     0.57686   -1.69347    1.06178
 71 O     0.00000   -0.77055    0.35457
 72 N     0.00000   -0.06296    0.39421
 73 N     0.00000   -0.22268   -0.42393
 74 O    -0.00000    0.23679    0.12923

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.288389   24.624943    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.431381   23.877796    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.178429   25.415673    ( 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  17:50:54  -2.43   +inf  -609.376023    3      1      
iter:   2  17:53:00  -3.22  -3.24  -609.409502    3      1      
iter:   3  17:55:05  -3.72  -3.37  -609.390943    3      1      
iter:   4  17:57:11  -3.52  -3.59  -609.381787    4      1      
iter:   5  17:59:16  -3.77  -3.64  -609.384700    3      1      
iter:   6  18:01:22  -4.66  -3.84  -609.390495    3      1      
iter:   7  18:03:26  -4.51  -3.93  -609.386316    3      1      
iter:   8  18:05:31  -4.75  -4.10  -609.387112    3      1      
iter:   9  18:07:37  -5.13  -4.15  -609.386752    2      1      
iter:  10  18:09:42  -5.46  -4.25  -609.386776    2      1      
iter:  11  18:11:48  -5.80  -4.41  -609.386871    2      1      
iter:  12  18:13:54  -5.91  -4.51  -609.386501    2      1      
iter:  13  18:16:00  -6.31  -4.59  -609.386911    2      1      
iter:  14  18:18:05  -6.50  -4.77  -609.386627    2      1      
iter:  15  18:20:11  -6.74  -4.82  -609.386825    2      1      
iter:  16  18:22:09  -6.79  -4.85  -609.386727    2      1      
iter:  17  18:24:02  -6.99  -5.10  -609.386639    2      1      
iter:  18  18:25:50  -7.27  -5.16  -609.386662    2      1      
iter:  19  18:27:38  -7.49  -5.29  -609.386665    2      1      

Converged after 19 iterations.

Dipole moment: (-53.284086, -25.084241, 1.204300) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +665.940787
Potential:     -813.100059
External:        +0.000000
XC:            -493.082169
Entropy (-ST):   -0.376455
Local:          +31.043003
--------------------------
Free energy:   -609.574893
Extrapolated:  -609.386665

Fermi level: -5.51454

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.82763    0.21292
  0   296     -5.61836    0.16412
  0   297     -5.55441    0.13298
  0   298     -5.30167    0.02363

  1   295     -5.86112    0.43098
  1   296     -5.61240    0.32304
  1   297     -5.55222    0.26360
  1   298     -5.33652    0.06413



Forces in eV/Ang:
  0 O    -0.00000    0.00531    2.17925
  1 Ti    0.00000   -0.04794   -3.48281
  2 Ti    0.00000   -0.00320    3.05760
  3 O    -2.46258    0.00273   -0.96532
  4 O     2.46258    0.00273   -0.96532
  5 O     0.00000   -0.00128    1.27535
  6 O    -0.00000    0.00662   -1.57864
  7 Ti    0.00000   -0.01130    1.95230
  8 Ti   -0.00000    0.02041   -1.15502
  9 O    -0.76961    0.06803    0.10021
 10 O     0.76961    0.06803    0.10021
 11 O     0.00000   -0.00995   -0.87679
 12 O    -0.00000    0.03772    0.18532
 13 Ti   -0.00000    0.40406   -0.02048
 14 Ti    0.00000   -0.04176   -0.53954
 15 O    -0.12776   -0.06701    0.08191
 16 O     0.12776   -0.06701    0.08191
 17 O    -0.00000    0.18973   -1.12032
 18 O    -0.00000    0.15576    0.64637
 19 Ti   -0.00000    0.40297   -0.73035
 20 Ir    0.00000   -1.35518    0.34421
 21 O     0.14895   -0.77145    0.11924
 22 O    -0.14895   -0.77145    0.11924
 23 O    -0.00000    0.34748    0.18696
 24 O     0.00000   -0.00969    2.16962
 25 Ti   -0.00000    0.02150   -3.49544
 26 Ti   -0.00000    0.00401    3.05674
 27 O    -2.45976   -0.00091   -0.96364
 28 O     2.45976   -0.00091   -0.96364
 29 O     0.00000   -0.01568    1.18968
 30 O     0.00000   -0.00923   -1.57954
 31 Ti   -0.00000    0.02636    1.97545
 32 Ti   -0.00000    0.09965   -1.37470
 33 O    -0.82656   -0.04096    0.14319
 34 O     0.82656   -0.04096    0.14319
 35 O     0.00000   -0.01548   -0.85367
 36 O    -0.00000    0.05892    0.27917
 37 Ti    0.00000   -0.55682   -0.04339
 38 Ti    0.00000   -0.09282   -0.62685
 39 O    -0.13440    0.08740    0.06436
 40 O     0.13440    0.08740    0.06436
 41 O    -0.00000    0.18274    0.64652
 42 O    -0.00000    0.23568    0.74214
 43 Ti    0.00000   -0.84196   -0.92515
 44 Ti    0.00000   -0.78776   -3.27039
 45 O    -0.57016    2.13330    1.03508
 46 O     0.57016    2.13330    1.03508
 47 O    -0.00000    0.26861    0.90607
 48 O    -0.00000    0.00393    2.16446
 49 Ti   -0.00000    0.02689   -3.45090
 50 Ti    0.00000   -0.00041    3.05969
 51 O    -2.46380   -0.00192   -0.96528
 52 O     2.46380   -0.00192   -0.96528
 53 O    -0.00000    0.01556    1.11687
 54 O    -0.00000    0.00414   -1.57905
 55 Ti    0.00000   -0.01186    1.97619
 56 Ti    0.00000   -0.13105   -1.23282
 57 O    -0.79087   -0.04094    0.10031
 58 O     0.79087   -0.04094    0.10031
 59 O    -0.00000    0.04235   -0.85461
 60 O     0.00000   -0.08301    0.23890
 61 Ti   -0.00000    0.02141   -0.57781
 62 Ti   -0.00000    0.17388   -0.52981
 63 O     0.01122   -0.03172    0.10803
 64 O    -0.01122   -0.03172    0.10803
 65 O     0.00000   -0.24966    0.70384
 66 O     0.00000   -0.30274    0.54694
 67 Ti   -0.00000    0.49904   -0.95251
 68 Ti   -0.00000    2.75878   -1.16198
 69 O    -0.57816   -1.69346    1.06034
 70 O     0.57816   -1.69346    1.06034
 71 O     0.00000   -0.77083    0.35132
 72 N     0.00000   -0.10897    0.36028
 73 N     0.00000   -0.14300   -0.29289
 74 O    -0.00000    0.18747    0.08881

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.288450   24.647454    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.426207   23.902470    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.192650   25.427175    ( 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  18:49:37  -2.40   +inf  -609.374812    4      1      
iter:   2  18:51:43  -3.11  -3.03  -609.438555    4      1      
iter:   3  18:53:47  -3.62  -3.17  -609.407128    3      1      
iter:   4  18:55:53  -3.65  -3.38  -609.389996    4      1      
iter:   5  18:57:58  -3.54  -3.54  -609.380402    3      1      
iter:   6  19:00:04  -4.13  -3.53  -609.408576    3      1      
iter:   7  19:02:09  -4.12  -3.54  -609.382489    4      1      
iter:   8  19:04:14  -4.48  -3.71  -609.390669    3      1      
iter:   9  19:06:19  -4.72  -4.03  -609.391395    3      1      
iter:  10  19:08:25  -5.02  -4.12  -609.391194    3      1      
iter:  11  19:10:30  -5.51  -4.23  -609.390710    2      1      
iter:  12  19:12:33  -5.81  -4.31  -609.391221    2      1      
iter:  13  19:14:34  -6.06  -4.38  -609.390727    2      1      
iter:  14  19:16:35  -6.19  -4.50  -609.390854    2      1      
iter:  15  19:18:37  -6.33  -4.68  -609.390946    2      1      
iter:  16  19:20:33  -6.52  -4.74  -609.390802    2      1      
iter:  17  19:22:28  -6.49  -4.90  -609.390917    2      1      
iter:  18  19:24:22  -6.95  -5.02  -609.390891    2      1      
iter:  19  19:26:10  -7.33  -5.20  -609.390863    2      1      
iter:  20  19:27:58  -7.57  -5.30  -609.390906    2      1      

Converged after 20 iterations.

Dipole moment: (-53.284093, -25.081909, 1.196418) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +665.247456
Potential:     -812.588612
External:        +0.000000
XC:            -492.901563
Entropy (-ST):   -0.376235
Local:          +31.039931
--------------------------
Free energy:   -609.579024
Extrapolated:  -609.390906

Fermi level: -5.52165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.83488    0.21293
  0   296     -5.62565    0.16419
  0   297     -5.56153    0.13298
  0   298     -5.30808    0.02348

  1   295     -5.86836    0.43099
  1   296     -5.61956    0.32308
  1   297     -5.55936    0.26363
  1   298     -5.34360    0.06411



Forces in eV/Ang:
  0 O    -0.00000    0.00532    2.17974
  1 Ti    0.00000   -0.04802   -3.48336
  2 Ti    0.00000   -0.00320    3.05713
  3 O    -2.46263    0.00274   -0.96517
  4 O     2.46263    0.00274   -0.96517
  5 O     0.00000   -0.00126    1.27594
  6 O    -0.00000    0.00662   -1.57824
  7 Ti    0.00000   -0.01131    1.95195
  8 Ti   -0.00000    0.02041   -1.15637
  9 O    -0.76971    0.06809    0.10037
 10 O     0.76971    0.06809    0.10037
 11 O     0.00000   -0.00994   -0.87647
 12 O    -0.00000    0.03783    0.18741
 13 Ti   -0.00000    0.40091   -0.02189
 14 Ti    0.00000   -0.04184   -0.53859
 15 O    -0.12709   -0.06678    0.08205
 16 O     0.12709   -0.06678    0.08205
 17 O    -0.00000    0.18592   -1.11992
 18 O    -0.00000    0.15555    0.64477
 19 Ti   -0.00000    0.40443   -0.72525
 20 Ir    0.00000   -1.34421    0.30847
 21 O     0.14437   -0.76415    0.12653
 22 O    -0.14437   -0.76415    0.12653
 23 O    -0.00000    0.34746    0.18093
 24 O     0.00000   -0.00970    2.17011
 25 Ti   -0.00000    0.02153   -3.49600
 26 Ti   -0.00000    0.00401    3.05626
 27 O    -2.45980   -0.00092   -0.96349
 28 O     2.45980   -0.00092   -0.96349
 29 O     0.00000   -0.01570    1.19017
 30 O     0.00000   -0.00924   -1.57913
 31 Ti   -0.00000    0.02635    1.97510
 32 Ti   -0.00000    0.09961   -1.37577
 33 O    -0.82665   -0.04099    0.14334
 34 O     0.82665   -0.04099    0.14334
 35 O     0.00000   -0.01551   -0.85341
 36 O    -0.00000    0.05815    0.28034
 37 Ti    0.00000   -0.55320   -0.04523
 38 Ti    0.00000   -0.09243   -0.62570
 39 O    -0.13361    0.08724    0.06453
 40 O     0.13361    0.08724    0.06453
 41 O    -0.00000    0.18207    0.64723
 42 O    -0.00000    0.23518    0.74079
 43 Ti    0.00000   -0.84297   -0.91860
 44 Ti    0.00000   -0.79272   -3.25658
 45 O    -0.57658    2.12478    1.04170
 46 O     0.57658    2.12478    1.04170
 47 O    -0.00000    0.26916    0.90246
 48 O    -0.00000    0.00393    2.16493
 49 Ti   -0.00000    0.02693   -3.45143
 50 Ti    0.00000   -0.00041    3.05921
 51 O    -2.46384   -0.00193   -0.96514
 52 O     2.46384   -0.00193   -0.96514
 53 O    -0.00000    0.01558    1.11736
 54 O    -0.00000    0.00415   -1.57864
 55 Ti    0.00000   -0.01184    1.97585
 56 Ti    0.00000   -0.13105   -1.23383
 57 O    -0.79098   -0.04095    0.10047
 58 O     0.79098   -0.04095    0.10047
 59 O    -0.00000    0.04237   -0.85437
 60 O     0.00000   -0.08247    0.23968
 61 Ti   -0.00000    0.02158   -0.57730
 62 Ti   -0.00000    0.17349   -0.52874
 63 O     0.01161   -0.03177    0.10814
 64 O    -0.01161   -0.03177    0.10814
 65 O     0.00000   -0.24908    0.70409
 66 O     0.00000   -0.30235    0.54563
 67 Ti   -0.00000    0.49822   -0.94865
 68 Ti   -0.00000    2.75512   -1.15917
 69 O    -0.57973   -1.69347    1.05895
 70 O     0.57973   -1.69347    1.05895
 71 O     0.00000   -0.77093    0.34847
 72 N     0.00000   -0.10731    0.32492
 73 N    -0.00000    0.03215   -0.05209
 74 O     0.00000   -0.11912   -0.12017

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.287459   24.670592    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.422446   23.927399    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.204184   25.436212    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:06:00  -2.45   +inf  -609.387151    3      1      
iter:   2  20:08:07  -3.22  -3.35  -609.409974    3      1      
iter:   3  20:10:15  -3.66  -3.47  -609.396443    3      1      
iter:   4  20:12:22  -3.50  -3.66  -609.392148    3      1      
iter:   5  20:14:29  -4.01  -3.77  -609.394999    3      1      
iter:   6  20:16:33  -4.60  -3.95  -609.397544    3      1      
iter:   7  20:18:36  -4.46  -4.00  -609.395176    3      1      
iter:   8  20:20:38  -4.70  -4.15  -609.395595    3      1      
iter:   9  20:22:39  -5.16  -4.22  -609.395065    2      1      
iter:  10  20:24:41  -5.56  -4.31  -609.395115    2      1      
iter:  11  20:26:43  -5.81  -4.46  -609.395252    2      1      
iter:  12  20:28:46  -5.99  -4.56  -609.394974    2      1      
iter:  13  20:30:48  -6.34  -4.63  -609.395148    2      1      
iter:  14  20:32:50  -6.59  -4.76  -609.394924    2      1      
iter:  15  20:34:50  -6.31  -4.85  -609.395348    2      1      
iter:  16  20:36:46  -6.75  -4.93  -609.395101    2      1      
iter:  17  20:38:44  -6.98  -5.11  -609.395070    2      1      
iter:  18  20:40:32  -7.31  -5.32  -609.395103    2      1      
iter:  19  20:42:20  -7.59  -5.49  -609.395103    2      1      

Converged after 19 iterations.

Dipole moment: (-53.284114, -25.078620, 1.191072) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +665.046953
Potential:     -812.450104
External:        +0.000000
XC:            -492.840845
Entropy (-ST):   -0.376283
Local:          +31.037035
--------------------------
Free energy:   -609.583244
Extrapolated:  -609.395103

Fermi level: -5.52654

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.83983    0.21294
  0   296     -5.63065    0.16423
  0   297     -5.56628    0.13290
  0   298     -5.31271    0.02343

  1   295     -5.87330    0.43100
  1   296     -5.62447    0.32309
  1   297     -5.56413    0.26349
  1   298     -5.34888    0.06432



Forces in eV/Ang:
  0 O    -0.00000    0.00532    2.17981
  1 Ti    0.00000   -0.04811   -3.48390
  2 Ti    0.00000   -0.00320    3.05679
  3 O    -2.46261    0.00274   -0.96504
  4 O     2.46261    0.00274   -0.96504
  5 O     0.00000   -0.00123    1.27646
  6 O    -0.00000    0.00662   -1.57808
  7 Ti    0.00000   -0.01136    1.95175
  8 Ti   -0.00000    0.02040   -1.15739
  9 O    -0.76985    0.06812    0.10051
 10 O     0.76985    0.06812    0.10051
 11 O     0.00000   -0.00995   -0.87648
 12 O    -0.00000    0.03787    0.18891
 13 Ti   -0.00000    0.39809   -0.02360
 14 Ti    0.00000   -0.04202   -0.53824
 15 O    -0.12649   -0.06656    0.08200
 16 O     0.12649   -0.06656    0.08200
 17 O    -0.00000    0.18175   -1.11910
 18 O    -0.00000    0.15540    0.64301
 19 Ti   -0.00000    0.40612   -0.71952
 20 Ir    0.00000   -1.33448    0.27381
 21 O     0.14020   -0.75698    0.13351
 22 O    -0.14020   -0.75698    0.13351
 23 O    -0.00000    0.34773    0.17738
 24 O     0.00000   -0.00971    2.17016
 25 Ti   -0.00000    0.02157   -3.49657
 26 Ti   -0.00000    0.00402    3.05592
 27 O    -2.45977   -0.00091   -0.96336
 28 O     2.45977   -0.00091   -0.96336
 29 O     0.00000   -0.01572    1.19064
 30 O     0.00000   -0.00922   -1.57897
 31 Ti   -0.00000    0.02639    1.97488
 32 Ti   -0.00000    0.09962   -1.37660
 33 O    -0.82678   -0.04100    0.14346
 34 O     0.82678   -0.04100    0.14346
 35 O     0.00000   -0.01551   -0.85345
 36 O    -0.00000    0.05747    0.28102
 37 Ti    0.00000   -0.55023   -0.04767
 38 Ti    0.00000   -0.09203   -0.62535
 39 O    -0.13294    0.08698    0.06444
 40 O     0.13294    0.08698    0.06444
 41 O    -0.00000    0.18147    0.64672
 42 O    -0.00000    0.23472    0.73910
 43 Ti    0.00000   -0.84486   -0.91213
 44 Ti    0.00000   -0.79609   -3.24435
 45 O    -0.58217    2.11658    1.04799
 46 O     0.58217    2.11658    1.04799
 47 O    -0.00000    0.26916    0.90070
 48 O    -0.00000    0.00394    2.16496
 49 Ti   -0.00000    0.02698   -3.45196
 50 Ti    0.00000   -0.00041    3.05886
 51 O    -2.46383   -0.00193   -0.96500
 52 O     2.46383   -0.00193   -0.96500
 53 O    -0.00000    0.01559    1.11780
 54 O    -0.00000    0.00414   -1.57847
 55 Ti    0.00000   -0.01183    1.97568
 56 Ti    0.00000   -0.13107   -1.23458
 57 O    -0.79113   -0.04097    0.10063
 58 O     0.79113   -0.04097    0.10063
 59 O    -0.00000    0.04237   -0.85441
 60 O     0.00000   -0.08202    0.24004
 61 Ti   -0.00000    0.02208   -0.57760
 62 Ti   -0.00000    0.17319   -0.52830
 63 O     0.01183   -0.03173    0.10790
 64 O    -0.01183   -0.03173    0.10790
 65 O     0.00000   -0.24845    0.70389
 66 O     0.00000   -0.30198    0.54399
 67 Ti   -0.00000    0.49825   -0.94499
 68 Ti   -0.00000    2.75211   -1.15594
 69 O    -0.58105   -1.69343    1.05784
 70 O     0.58105   -1.69343    1.05784
 71 O     0.00000   -0.77071    0.34670
 72 N     0.00000   -0.12314    0.10703
 73 N    -0.00000    0.08555    0.10303
 74 O     0.00000   -0.05560   -0.08654

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.288272   24.692591    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.418488   23.953940    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.215285   25.445913    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:53:55  -2.45   +inf  -609.393997    3      1      
iter:   2  20:55:59  -3.24  -3.42  -609.410356    3      1      
iter:   3  20:58:04  -3.68  -3.53  -609.397978    3      1      
iter:   4  21:00:07  -3.49  -3.68  -609.396996    3      1      
iter:   5  21:02:11  -4.19  -3.83  -609.398954    3      1      
iter:   6  21:04:14  -4.66  -4.01  -609.399813    3      1      
iter:   7  21:06:17  -4.48  -4.07  -609.398664    3      1      
iter:   8  21:08:19  -4.73  -4.21  -609.398996    3      1      
iter:   9  21:10:21  -5.31  -4.30  -609.398340    2      1      
iter:  10  21:12:24  -5.62  -4.40  -609.398676    2      1      
iter:  11  21:14:26  -5.80  -4.50  -609.398592    2      1      
iter:  12  21:16:28  -5.97  -4.55  -609.398445    2      1      
iter:  13  21:18:31  -6.44  -4.71  -609.398548    2      1      
iter:  14  21:20:32  -6.45  -4.75  -609.398438    2      1      
iter:  15  21:22:32  -6.41  -5.05  -609.398669    2      1      
iter:  16  21:24:29  -7.05  -5.04  -609.398526    2      1      
iter:  17  21:26:16  -7.04  -5.08  -609.398633    2      1      
iter:  18  21:28:03  -7.37  -5.25  -609.398614    2      1      
iter:  19  21:29:52  -7.64  -5.34  -609.398602    2      1      

Converged after 19 iterations.

Dipole moment: (-53.284130, -25.075003, 1.185700) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +664.930809
Potential:     -812.380438
External:        +0.000000
XC:            -492.795718
Entropy (-ST):   -0.376223
Local:          +31.034857
--------------------------
Free energy:   -609.586714
Extrapolated:  -609.398602

Fermi level: -5.53141

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.84480    0.21295
  0   296     -5.63559    0.16427
  0   297     -5.57106    0.13285
  0   298     -5.31732    0.02337

  1   295     -5.87827    0.43101
  1   296     -5.62937    0.32312
  1   297     -5.56892    0.26341
  1   298     -5.35391    0.06441



Forces in eV/Ang:
  0 O    -0.00000    0.00533    2.18012
  1 Ti    0.00000   -0.04817   -3.48428
  2 Ti    0.00000   -0.00320    3.05645
  3 O    -2.46268    0.00274   -0.96500
  4 O     2.46268    0.00274   -0.96500
  5 O     0.00000   -0.00121    1.27671
  6 O    -0.00000    0.00662   -1.57792
  7 Ti    0.00000   -0.01138    1.95149
  8 Ti   -0.00000    0.02039   -1.15857
  9 O    -0.76994    0.06818    0.10059
 10 O     0.76994    0.06818    0.10059
 11 O     0.00000   -0.00993   -0.87630
 12 O    -0.00000    0.03799    0.19061
 13 Ti   -0.00000    0.39524   -0.02519
 14 Ti    0.00000   -0.04220   -0.53767
 15 O    -0.12593   -0.06633    0.08207
 16 O     0.12593   -0.06633    0.08207
 17 O    -0.00000    0.17808   -1.11845
 18 O    -0.00000    0.15536    0.64176
 19 Ti   -0.00000    0.40782   -0.71410
 20 Ir    0.00000   -1.32524    0.24180
 21 O     0.13595   -0.74998    0.14053
 22 O    -0.13595   -0.74998    0.14053
 23 O    -0.00000    0.34831    0.17303
 24 O     0.00000   -0.00971    2.17047
 25 Ti   -0.00000    0.02159   -3.49698
 26 Ti   -0.00000    0.00402    3.05558
 27 O    -2.45984   -0.00092   -0.96332
 28 O     2.45984   -0.00092   -0.96332
 29 O     0.00000   -0.01574    1.19082
 30 O     0.00000   -0.00923   -1.57879
 31 Ti   -0.00000    0.02641    1.97461
 32 Ti   -0.00000    0.09962   -1.37759
 33 O    -0.82685   -0.04102    0.14353
 34 O     0.82685   -0.04102    0.14353
 35 O     0.00000   -0.01554   -0.85330
 36 O    -0.00000    0.05676    0.28200
 37 Ti    0.00000   -0.54712   -0.04991
 38 Ti    0.00000   -0.09161   -0.62470
 39 O    -0.13224    0.08681    0.06452
 40 O     0.13224    0.08681    0.06452
 41 O    -0.00000    0.18083    0.64709
 42 O    -0.00000    0.23426    0.73792
 43 Ti    0.00000   -0.84692   -0.90592
 44 Ti    0.00000   -0.79925   -3.23312
 45 O    -0.58773    2.10864    1.05472
 46 O     0.58773    2.10864    1.05472
 47 O    -0.00000    0.26921    0.89860
 48 O    -0.00000    0.00394    2.16525
 49 Ti   -0.00000    0.02701   -3.45232
 50 Ti    0.00000   -0.00041    3.05852
 51 O    -2.46391   -0.00193   -0.96497
 52 O     2.46391   -0.00193   -0.96497
 53 O    -0.00000    0.01560    1.11795
 54 O    -0.00000    0.00414   -1.57829
 55 Ti    0.00000   -0.01182    1.97544
 56 Ti    0.00000   -0.13108   -1.23548
 57 O    -0.79123   -0.04098    0.10072
 58 O     0.79123   -0.04098    0.10072
 59 O    -0.00000    0.04238   -0.85431
 60 O     0.00000   -0.08158    0.24063
 61 Ti   -0.00000    0.02247   -0.57756
 62 Ti   -0.00000    0.17287   -0.52759
 63 O     0.01211   -0.03178    0.10792
 64 O    -0.01211   -0.03178    0.10792
 65 O     0.00000   -0.24791    0.70404
 66 O     0.00000   -0.30175    0.54288
 67 Ti   -0.00000    0.49845   -0.94166
 68 Ti   -0.00000    2.74912   -1.15275
 69 O    -0.58231   -1.69343    1.05692
 70 O     0.58231   -1.69343    1.05692
 71 O     0.00000   -0.77084    0.34451
 72 N     0.00000   -0.20121    0.02406
 73 N    -0.00000    0.12104    0.14035
 74 O     0.00000   -0.05430   -0.09224

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.289200   24.714384    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.414627   23.980349    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.226302   25.455423    ( 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  21:45:27  -2.47   +inf  -609.395892    3      1      
iter:   2  21:47:32  -3.26  -3.41  -609.413424    3      1      
iter:   3  21:49:37  -3.70  -3.53  -609.401048    3      1      
iter:   4  21:51:42  -3.50  -3.69  -609.399233    3      1      
iter:   5  21:53:46  -4.17  -3.83  -609.401514    3      1      
iter:   6  21:55:49  -4.67  -4.01  -609.402588    3      1      
iter:   7  21:57:51  -4.49  -4.07  -609.401280    3      1      
iter:   8  21:59:54  -4.73  -4.22  -609.401602    3      1      
iter:   9  22:01:55  -5.28  -4.31  -609.401059    2      1      
iter:  10  22:03:55  -5.65  -4.38  -609.401250    2      1      
iter:  11  22:05:56  -5.76  -4.52  -609.401234    2      1      
iter:  12  22:07:56  -5.95  -4.56  -609.401043    2      1      
iter:  13  22:09:57  -6.41  -4.69  -609.401130    2      1      
iter:  14  22:11:58  -6.39  -4.72  -609.401070    2      1      
iter:  15  22:13:56  -6.44  -5.06  -609.401284    2      1      
iter:  16  22:15:52  -7.10  -5.02  -609.401159    2      1      
iter:  17  22:17:40  -7.05  -5.08  -609.401266    2      1      
iter:  18  22:19:28  -7.31  -5.33  -609.401231    2      1      
iter:  19  22:21:16  -7.75  -5.46  -609.401223    2      1      

Converged after 19 iterations.

Dipole moment: (-53.284140, -25.071468, 1.179996) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +664.820112
Potential:     -812.318098
External:        +0.000000
XC:            -492.750761
Entropy (-ST):   -0.376189
Local:          +31.035620
--------------------------
Free energy:   -609.589318
Extrapolated:  -609.401223

Fermi level: -5.53660

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.85006    0.21295
  0   296     -5.64086    0.16430
  0   297     -5.57616    0.13281
  0   298     -5.32231    0.02333

  1   295     -5.88350    0.43102
  1   296     -5.63461    0.32317
  1   297     -5.57404    0.26333
  1   298     -5.35927    0.06450



Forces in eV/Ang:
  0 O    -0.00000    0.00534    2.18042
  1 Ti    0.00000   -0.04824   -3.48486
  2 Ti    0.00000   -0.00320    3.05598
  3 O    -2.46268    0.00274   -0.96493
  4 O     2.46268    0.00274   -0.96493
  5 O     0.00000   -0.00119    1.27725
  6 O    -0.00000    0.00662   -1.57762
  7 Ti    0.00000   -0.01139    1.95125
  8 Ti   -0.00000    0.02038   -1.15955
  9 O    -0.77003    0.06821    0.10073
 10 O     0.77003    0.06821    0.10073
 11 O     0.00000   -0.00993   -0.87622
 12 O    -0.00000    0.03806    0.19212
 13 Ti   -0.00000    0.39282   -0.02642
 14 Ti    0.00000   -0.04230   -0.53696
 15 O    -0.12538   -0.06613    0.08208
 16 O     0.12538   -0.06613    0.08208
 17 O    -0.00000    0.17469   -1.11846
 18 O    -0.00000    0.15522    0.64002
 19 Ti   -0.00000    0.40930   -0.70898
 20 Ir    0.00000   -1.31678    0.21114
 21 O     0.13213   -0.74363    0.14677
 22 O    -0.13213   -0.74363    0.14677
 23 O    -0.00000    0.34857    0.16818
 24 O     0.00000   -0.00972    2.17076
 25 Ti   -0.00000    0.02162   -3.49757
 26 Ti   -0.00000    0.00402    3.05509
 27 O    -2.45984   -0.00092   -0.96324
 28 O     2.45984   -0.00092   -0.96324
 29 O     0.00000   -0.01576    1.19131
 30 O     0.00000   -0.00923   -1.57849
 31 Ti   -0.00000    0.02642    1.97437
 32 Ti   -0.00000    0.09960   -1.37843
 33 O    -0.82694   -0.04103    0.14366
 34 O     0.82694   -0.04103    0.14366
 35 O     0.00000   -0.01556   -0.85325
 36 O    -0.00000    0.05617    0.28284
 37 Ti    0.00000   -0.54440   -0.05170
 38 Ti    0.00000   -0.09130   -0.62386
 39 O    -0.13160    0.08664    0.06453
 40 O     0.13160    0.08664    0.06453
 41 O    -0.00000    0.18025    0.64729
 42 O    -0.00000    0.23385    0.73636
 43 Ti    0.00000   -0.84857   -0.90025
 44 Ti    0.00000   -0.80207   -3.22328
 45 O    -0.59300    2.10128    1.06031
 46 O     0.59300    2.10128    1.06031
 47 O    -0.00000    0.26950    0.89609
 48 O    -0.00000    0.00395    2.16553
 49 Ti   -0.00000    0.02705   -3.45289
 50 Ti    0.00000   -0.00041    3.05804
 51 O    -2.46391   -0.00193   -0.96489
 52 O     2.46391   -0.00193   -0.96489
 53 O    -0.00000    0.01561    1.11842
 54 O    -0.00000    0.00414   -1.57798
 55 Ti    0.00000   -0.01182    1.97522
 56 Ti    0.00000   -0.13107   -1.23623
 57 O    -0.79133   -0.04100    0.10086
 58 O     0.79133   -0.04100    0.10086
 59 O    -0.00000    0.04238   -0.85428
 60 O     0.00000   -0.08118    0.24108
 61 Ti   -0.00000    0.02274   -0.57736
 62 Ti   -0.00000    0.17258   -0.52679
 63 O     0.01239   -0.03180    0.10786
 64 O    -0.01239   -0.03180    0.10786
 65 O     0.00000   -0.24741    0.70396
 66 O     0.00000   -0.30148    0.54133
 67 Ti   -0.00000    0.49838   -0.93839
 68 Ti   -0.00000    2.74612   -1.14989
 69 O    -0.58354   -1.69343    1.05582
 70 O     0.58354   -1.69343    1.05582
 71 O     0.00000   -0.77094    0.34203
 72 N     0.00000   -0.23388   -0.05931
 73 N    -0.00000    0.11430    0.23394
 74 O     0.00000   -0.03072   -0.04344

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.287133   24.705455    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.416478   23.967960    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.219724   25.450147    ( 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  22:40:12  -3.08   +inf  -609.420196    3      1      
iter:   2  22:42:17  -3.87  -3.47  -609.399003    3      1      
iter:   3  22:44:23  -4.32  -3.63  -609.403647    3      1      
iter:   4  22:46:29  -4.16  -3.80  -609.399962    3      1      
iter:   5  22:48:34  -4.36  -4.09  -609.400013    3      1      
iter:   6  22:50:41  -5.17  -4.18  -609.400917    2      1      
iter:   7  22:52:47  -5.15  -4.36  -609.399829    3      1      
iter:   8  22:54:53  -5.39  -4.34  -609.400131    3      1      
iter:   9  22:56:58  -5.64  -4.43  -609.399823    3      1      
iter:  10  22:59:02  -5.90  -4.56  -609.399837    2      1      
iter:  11  23:01:08  -6.39  -4.63  -609.399927    2      1      
iter:  12  23:03:13  -6.75  -4.69  -609.399721    2      1      
iter:  13  23:05:10  -6.65  -4.80  -609.399967    2      1      
iter:  14  23:07:07  -6.96  -5.03  -609.399803    2      1      
iter:  15  23:09:02  -7.09  -5.10  -609.399888    2      1      
iter:  16  23:10:56  -7.57  -5.35  -609.399882    2      1      

Converged after 16 iterations.

Dipole moment: (-53.284193, -25.072900, 1.183841) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +664.980333
Potential:     -812.418730
External:        +0.000000
XC:            -492.808655
Entropy (-ST):   -0.376262
Local:          +31.035300
--------------------------
Free energy:   -609.588013
Extrapolated:  -609.399882

Fermi level: -5.53306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.84651    0.21295
  0   296     -5.63728    0.16429
  0   297     -5.57258    0.13279
  0   298     -5.31894    0.02337

  1   295     -5.87997    0.43102
  1   296     -5.63103    0.32313
  1   297     -5.57045    0.26329
  1   298     -5.35581    0.06455



Forces in eV/Ang:
  0 O    -0.00000    0.00533    2.18003
  1 Ti    0.00000   -0.04820   -3.48499
  2 Ti    0.00000   -0.00320    3.05611
  3 O    -2.46239    0.00274   -0.96488
  4 O     2.46239    0.00274   -0.96488
  5 O     0.00000   -0.00120    1.27701
  6 O    -0.00000    0.00661   -1.57773
  7 Ti    0.00000   -0.01137    1.95136
  8 Ti   -0.00000    0.02039   -1.15907
  9 O    -0.77003    0.06820    0.10073
 10 O     0.77003    0.06820    0.10073
 11 O     0.00000   -0.00994   -0.87618
 12 O    -0.00000    0.03801    0.19159
 13 Ti   -0.00000    0.39382   -0.02586
 14 Ti    0.00000   -0.04212   -0.53694
 15 O    -0.12557   -0.06616    0.08209
 16 O     0.12557   -0.06616    0.08209
 17 O    -0.00000    0.17546   -1.12010
 18 O    -0.00000    0.15521    0.64046
 19 Ti   -0.00000    0.40901   -0.70930
 20 Ir    0.00000   -1.31848    0.23177
 21 O     0.13354   -0.74555    0.14651
 22 O    -0.13354   -0.74555    0.14651
 23 O    -0.00000    0.34932    0.17299
 24 O     0.00000   -0.00971    2.17038
 25 Ti   -0.00000    0.02160   -3.49770
 26 Ti   -0.00000    0.00402    3.05522
 27 O    -2.45955   -0.00091   -0.96320
 28 O     2.45955   -0.00091   -0.96320
 29 O     0.00000   -0.01574    1.19108
 30 O     0.00000   -0.00923   -1.57860
 31 Ti   -0.00000    0.02640    1.97451
 32 Ti   -0.00000    0.09960   -1.37801
 33 O    -0.82694   -0.04103    0.14367
 34 O     0.82694   -0.04103    0.14367
 35 O     0.00000   -0.01556   -0.85325
 36 O    -0.00000    0.05636    0.28256
 37 Ti    0.00000   -0.54561   -0.05047
 38 Ti    0.00000   -0.09145   -0.62378
 39 O    -0.13193    0.08662    0.06456
 40 O     0.13193    0.08662    0.06456
 41 O    -0.00000    0.18066    0.64691
 42 O    -0.00000    0.23418    0.73688
 43 Ti    0.00000   -0.84806   -0.89920
 44 Ti    0.00000   -0.80291   -3.22324
 45 O    -0.59160    2.10338    1.06376
 46 O     0.59160    2.10338    1.06376
 47 O    -0.00000    0.26816    0.90074
 48 O    -0.00000    0.00394    2.16514
 49 Ti   -0.00000    0.02703   -3.45304
 50 Ti    0.00000   -0.00041    3.05816
 51 O    -2.46361   -0.00193   -0.96485
 52 O     2.46361   -0.00193   -0.96485
 53 O    -0.00000    0.01561    1.11822
 54 O    -0.00000    0.00415   -1.57809
 55 Ti    0.00000   -0.01181    1.97533
 56 Ti    0.00000   -0.13107   -1.23588
 57 O    -0.79132   -0.04098    0.10085
 58 O     0.79132   -0.04098    0.10085
 59 O    -0.00000    0.04239   -0.85424
 60 O     0.00000   -0.08130    0.24096
 61 Ti   -0.00000    0.02237   -0.57698
 62 Ti   -0.00000    0.17260   -0.52679
 63 O     0.01220   -0.03175    0.10790
 64 O    -0.01220   -0.03175    0.10790
 65 O     0.00000   -0.24765    0.70352
 66 O     0.00000   -0.30178    0.54172
 67 Ti   -0.00000    0.49855   -0.93816
 68 Ti   -0.00000    2.74784   -1.14918
 69 O    -0.58268   -1.69304    1.05767
 70 O     0.58268   -1.69304    1.05767
 71 O     0.00000   -0.77068    0.34498
 72 N     0.00000   -0.26386   -0.06714
 73 N    -0.00000    0.05748    0.18230
 74 O    -0.00000    0.03382   -0.01271

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.278426   24.687521    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.419339   23.939723    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.205019   25.438166    ( 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  23:52:28  -2.39   +inf  -609.449054    3      1      
iter:   2  23:54:26  -3.18  -3.17  -609.406410    3      1      
iter:   3  23:56:25  -3.63  -3.34  -609.409377    3      1      
iter:   4  23:58:25  -3.50  -3.48  -609.397054    3      1      
iter:   5  00:00:25  -3.74  -3.80  -609.400177    3      1      
iter:   6  00:02:24  -4.18  -3.87  -609.389625    3      1      
iter:   7  00:04:24  -4.64  -3.67  -609.399560    3      1      
iter:   8  00:06:23  -4.88  -4.05  -609.398211    3      1      
iter:   9  00:08:22  -4.88  -4.09  -609.397730    3      1      
iter:  10  00:10:21  -5.32  -4.27  -609.398089    3      1      
iter:  11  00:12:20  -5.75  -4.30  -609.398319    2      1      
iter:  12  00:14:17  -6.07  -4.35  -609.397750    2      1      
iter:  13  00:16:16  -5.98  -4.52  -609.398175    2      1      
iter:  14  00:18:14  -6.27  -4.76  -609.397985    2      1      
iter:  15  00:20:12  -6.54  -4.84  -609.398067    2      1      
iter:  16  00:22:09  -6.90  -4.95  -609.398081    2      1      
iter:  17  00:24:01  -6.97  -5.08  -609.398101    2      1      
iter:  18  00:25:52  -7.29  -5.17  -609.398073    2      1      
iter:  19  00:27:40  -7.60  -5.27  -609.398052    2      1      

Converged after 19 iterations.

Dipole moment: (-53.284185, -25.078686, 1.190108) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +665.375863
Potential:     -812.702908
External:        +0.000000
XC:            -492.916261
Entropy (-ST):   -0.376476
Local:          +31.033493
--------------------------
Free energy:   -609.586289
Extrapolated:  -609.398052

Fermi level: -5.52737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.84075    0.21295
  0   296     -5.63146    0.16423
  0   297     -5.56688    0.13278
  0   298     -5.31357    0.02343

  1   295     -5.87422    0.43101
  1   296     -5.62517    0.32298
  1   297     -5.56476    0.26329
  1   298     -5.35042    0.06471



Forces in eV/Ang:
  0 O    -0.00000    0.00533    2.17957
  1 Ti    0.00000   -0.04814   -3.48449
  2 Ti    0.00000   -0.00320    3.05638
  3 O    -2.46249    0.00274   -0.96508
  4 O     2.46249    0.00274   -0.96508
  5 O     0.00000   -0.00121    1.27620
  6 O    -0.00000    0.00662   -1.57804
  7 Ti    0.00000   -0.01136    1.95130
  8 Ti   -0.00000    0.02039   -1.15859
  9 O    -0.76995    0.06814    0.10043
 10 O     0.76995    0.06814    0.10043
 11 O     0.00000   -0.00996   -0.87641
 12 O    -0.00000    0.03784    0.18969
 13 Ti   -0.00000    0.39624   -0.02431
 14 Ti    0.00000   -0.04198   -0.53711
 15 O    -0.12605   -0.06636    0.08228
 16 O     0.12605   -0.06636    0.08228
 17 O    -0.00000    0.17891   -1.11848
 18 O    -0.00000    0.15547    0.64254
 19 Ti   -0.00000    0.40693   -0.71538
 20 Ir    0.00000   -1.32805    0.26117
 21 O     0.13740   -0.75188    0.13864
 22 O    -0.13740   -0.75188    0.13864
 23 O    -0.00000    0.34867    0.17808
 24 O     0.00000   -0.00971    2.16994
 25 Ti   -0.00000    0.02156   -3.49718
 26 Ti   -0.00000    0.00402    3.05551
 27 O    -2.45965   -0.00091   -0.96340
 28 O     2.45965   -0.00091   -0.96340
 29 O     0.00000   -0.01572    1.19031
 30 O     0.00000   -0.00922   -1.57891
 31 Ti   -0.00000    0.02638    1.97442
 32 Ti   -0.00000    0.09962   -1.37768
 33 O    -0.82688   -0.04100    0.14337
 34 O     0.82688   -0.04100    0.14337
 35 O     0.00000   -0.01552   -0.85345
 36 O    -0.00000    0.05696    0.28136
 37 Ti    0.00000   -0.54809   -0.04764
 38 Ti    0.00000   -0.09174   -0.62408
 39 O    -0.13254    0.08677    0.06476
 40 O     0.13254    0.08677    0.06476
 41 O    -0.00000    0.18113    0.64688
 42 O    -0.00000    0.23426    0.73873
 43 Ti    0.00000   -0.84543   -0.90583
 44 Ti    0.00000   -0.80040   -3.23145
 45 O    -0.58637    2.11108    1.05663
 46 O     0.58637    2.11108    1.05663
 47 O    -0.00000    0.26793    0.90228
 48 O    -0.00000    0.00393    2.16472
 49 Ti   -0.00000    0.02701   -3.45255
 50 Ti    0.00000   -0.00041    3.05845
 51 O    -2.46370   -0.00193   -0.96505
 52 O     2.46370   -0.00193   -0.96505
 53 O    -0.00000    0.01559    1.11749
 54 O    -0.00000    0.00414   -1.57842
 55 Ti    0.00000   -0.01181    1.97523
 56 Ti    0.00000   -0.13108   -1.23566
 57 O    -0.79123   -0.04097    0.10055
 58 O     0.79123   -0.04097    0.10055
 59 O    -0.00000    0.04238   -0.85438
 60 O     0.00000   -0.08170    0.24029
 61 Ti   -0.00000    0.02177   -0.57647
 62 Ti   -0.00000    0.17283   -0.52705
 63 O     0.01196   -0.03171    0.10806
 64 O    -0.01196   -0.03171    0.10806
 65 O     0.00000   -0.24808    0.70395
 66 O     0.00000   -0.30177    0.54352
 67 Ti   -0.00000    0.49805   -0.94176
 68 Ti   -0.00000    2.75101   -1.15272
 69 O    -0.58172   -1.69342    1.05759
 70 O     0.58172   -1.69342    1.05759
 71 O     0.00000   -0.77028    0.34724
 72 N     0.00000   -0.06651    0.03018
 73 N     0.00000   -0.06968    0.08098
 74 O    -0.00000    0.03359    0.06899

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.276634   24.691683    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.417222   23.943946    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.204625   25.439836    ( 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  00:57:57  -3.99   +inf  -609.397681    3      1      
iter:   2  00:59:56  -4.79  -4.31  -609.399157    3      1      
iter:   3  01:01:55  -5.27  -4.42  -609.398941    2      1      
iter:   4  01:03:50  -5.46  -4.53  -609.398522    2      1      
iter:   5  01:05:47  -5.51  -4.65  -609.399057    2      1      
iter:   6  01:07:44  -5.99  -4.66  -609.398811    2      1      
iter:   7  01:09:41  -6.10  -4.96  -609.398794    2      1      
iter:   8  01:11:38  -6.48  -5.09  -609.398899    2      1      
iter:   9  01:13:34  -6.78  -5.21  -609.398782    2      1      
iter:  10  01:15:30  -7.28  -5.25  -609.398842    2      1      
iter:  11  01:17:24  -7.69  -5.30  -609.398769    2      1      

Converged after 11 iterations.

Dipole moment: (-53.284137, -25.078753, 1.189160) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +665.410384
Potential:     -812.736756
External:        +0.000000
XC:            -492.917927
Entropy (-ST):   -0.376593
Local:          +31.033825
--------------------------
Free energy:   -609.587066
Extrapolated:  -609.398769

Fermi level: -5.52823

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.84163    0.21295
  0   296     -5.63231    0.16423
  0   297     -5.56763    0.13272
  0   298     -5.31459    0.02347

  1   295     -5.87510    0.43102
  1   296     -5.62601    0.32297
  1   297     -5.56551    0.26317
  1   298     -5.35154    0.06486



Forces in eV/Ang:
  0 O    -0.00000    0.00533    2.17989
  1 Ti    0.00000   -0.04816   -3.48416
  2 Ti    0.00000   -0.00320    3.05655
  3 O    -2.46260    0.00274   -0.96495
  4 O     2.46260    0.00274   -0.96495
  5 O     0.00000   -0.00122    1.27672
  6 O    -0.00000    0.00661   -1.57791
  7 Ti    0.00000   -0.01137    1.95170
  8 Ti   -0.00000    0.02041   -1.15791
  9 O    -0.76989    0.06816    0.10063
 10 O     0.76989    0.06816    0.10063
 11 O     0.00000   -0.00994   -0.87646
 12 O    -0.00000    0.03794    0.18987
 13 Ti   -0.00000    0.39598   -0.02469
 14 Ti    0.00000   -0.04209   -0.53760
 15 O    -0.12596   -0.06626    0.08209
 16 O     0.12596   -0.06626    0.08209
 17 O    -0.00000    0.17863   -1.11773
 18 O    -0.00000    0.15566    0.64154
 19 Ti   -0.00000    0.40718   -0.71513
 20 Ir    0.00000   -1.32849    0.25339
 21 O     0.13689   -0.75143    0.13778
 22 O    -0.13689   -0.75143    0.13778
 23 O    -0.00000    0.34832    0.17516
 24 O     0.00000   -0.00971    2.17026
 25 Ti   -0.00000    0.02158   -3.49685
 26 Ti   -0.00000    0.00402    3.05567
 27 O    -2.45976   -0.00092   -0.96327
 28 O     2.45976   -0.00092   -0.96327
 29 O     0.00000   -0.01573    1.19083
 30 O     0.00000   -0.00923   -1.57878
 31 Ti   -0.00000    0.02641    1.97485
 32 Ti   -0.00000    0.09961   -1.37696
 33 O    -0.82682   -0.04103    0.14358
 34 O     0.82682   -0.04103    0.14358
 35 O     0.00000   -0.01555   -0.85345
 36 O    -0.00000    0.05681    0.28132
 37 Ti    0.00000   -0.54791   -0.04878
 38 Ti    0.00000   -0.09173   -0.62473
 39 O    -0.13239    0.08674    0.06459
 40 O     0.13239    0.08674    0.06459
 41 O    -0.00000    0.18089    0.64593
 42 O    -0.00000    0.23413    0.73783
 43 Ti    0.00000   -0.84624   -0.90675
 44 Ti    0.00000   -0.80019   -3.23112
 45 O    -0.58624    2.11041    1.05383
 46 O     0.58624    2.11041    1.05383
 47 O    -0.00000    0.26890    0.89949
 48 O    -0.00000    0.00394    2.16504
 49 Ti   -0.00000    0.02701   -3.45221
 50 Ti    0.00000   -0.00041    3.05862
 51 O    -2.46382   -0.00193   -0.96492
 52 O     2.46382   -0.00193   -0.96492
 53 O    -0.00000    0.01560    1.11801
 54 O    -0.00000    0.00415   -1.57829
 55 Ti    0.00000   -0.01184    1.97567
 56 Ti    0.00000   -0.13110   -1.23494
 57 O    -0.79118   -0.04097    0.10076
 58 O     0.79118   -0.04097    0.10076
 59 O    -0.00000    0.04239   -0.85446
 60 O     0.00000   -0.08168    0.24024
 61 Ti   -0.00000    0.02227   -0.57730
 62 Ti   -0.00000    0.17290   -0.52761
 63 O     0.01194   -0.03177    0.10786
 64 O    -0.01194   -0.03177    0.10786
 65 O     0.00000   -0.24791    0.70337
 66 O     0.00000   -0.30185    0.54262
 67 Ti   -0.00000    0.49858   -0.94212
 68 Ti   -0.00000    2.75064   -1.15280
 69 O    -0.58197   -1.69359    1.05694
 70 O     0.58197   -1.69359    1.05694
 71 O     0.00000   -0.77076    0.34561
 72 N     0.00000   -0.06554   -0.03608
 73 N     0.00000   -0.05958    0.10442
 74 O    -0.00000    0.05556    0.09911

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.273530   24.716482    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.406583   23.975968    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.210247   25.453976    ( 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  01:34:23  -2.35   +inf  -609.393837    3      1      
iter:   2  01:36:23  -3.18  -3.36  -609.416129    3      1      
iter:   3  01:38:21  -3.67  -3.49  -609.404238    3      1      
iter:   4  01:40:18  -3.54  -3.66  -609.401398    3      1      
iter:   5  01:42:15  -3.94  -3.68  -609.401578    3      1      
iter:   6  01:44:12  -4.59  -3.88  -609.406128    3      1      
iter:   7  01:46:08  -4.36  -3.89  -609.402139    3      1      
iter:   8  01:48:03  -4.85  -4.17  -609.402547    2      1      
iter:   9  01:49:58  -5.20  -4.24  -609.402036    2      1      
iter:  10  01:51:53  -5.49  -4.39  -609.402496    2      1      
iter:  11  01:53:47  -5.86  -4.44  -609.402376    2      1      
iter:  12  01:55:41  -6.00  -4.57  -609.402204    2      1      
iter:  13  01:57:35  -6.17  -4.62  -609.402499    2      1      
iter:  14  01:59:29  -6.49  -4.81  -609.402290    2      1      
iter:  15  02:01:22  -6.79  -4.86  -609.402412    2      1      
iter:  16  02:03:13  -6.83  -4.99  -609.402284    2      1      
iter:  17  02:05:05  -6.92  -5.04  -609.402327    2      1      
iter:  18  02:06:52  -7.06  -5.15  -609.402352    2      1      
iter:  19  02:08:35  -7.46  -5.31  -609.402305    2      1      

Converged after 19 iterations.

Dipole moment: (-53.284147, -25.077830, 1.182144) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +665.265700
Potential:     -812.654101
External:        +0.000000
XC:            -492.858368
Entropy (-ST):   -0.376495
Local:          +31.032712
--------------------------
Free energy:   -609.590552
Extrapolated:  -609.402305

Fermi level: -5.53467

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.84806    0.21295
  0   296     -5.63882    0.16426
  0   297     -5.57403    0.13270
  0   298     -5.32077    0.02341

  1   295     -5.88150    0.43101
  1   296     -5.63255    0.32306
  1   297     -5.57193    0.26315
  1   298     -5.35797    0.06485



Forces in eV/Ang:
  0 O    -0.00000    0.00533    2.18037
  1 Ti    0.00000   -0.04824   -3.48472
  2 Ti    0.00000   -0.00320    3.05609
  3 O    -2.46259    0.00274   -0.96489
  4 O     2.46259    0.00274   -0.96489
  5 O     0.00000   -0.00120    1.27720
  6 O    -0.00000    0.00662   -1.57771
  7 Ti    0.00000   -0.01141    1.95139
  8 Ti   -0.00000    0.02038   -1.15917
  9 O    -0.77004    0.06820    0.10071
 10 O     0.77004    0.06820    0.10071
 11 O     0.00000   -0.00992   -0.87636
 12 O    -0.00000    0.03805    0.19171
 13 Ti   -0.00000    0.39292   -0.02651
 14 Ti    0.00000   -0.04236   -0.53724
 15 O    -0.12542   -0.06611    0.08194
 16 O     0.12542   -0.06611    0.08194
 17 O    -0.00000    0.17499   -1.11929
 18 O    -0.00000    0.15522    0.63980
 19 Ti   -0.00000    0.40936   -0.70934
 20 Ir    0.00000   -1.32037    0.21911
 21 O     0.13311   -0.74450    0.14422
 22 O    -0.13311   -0.74450    0.14422
 23 O    -0.00000    0.34880    0.16899
 24 O     0.00000   -0.00972    2.17070
 25 Ti   -0.00000    0.02162   -3.49742
 26 Ti   -0.00000    0.00402    3.05521
 27 O    -2.45975   -0.00091   -0.96321
 28 O     2.45975   -0.00091   -0.96321
 29 O     0.00000   -0.01575    1.19127
 30 O     0.00000   -0.00923   -1.57858
 31 Ti   -0.00000    0.02644    1.97451
 32 Ti   -0.00000    0.09959   -1.37806
 33 O    -0.82695   -0.04103    0.14364
 34 O     0.82695   -0.04103    0.14364
 35 O     0.00000   -0.01556   -0.85339
 36 O    -0.00000    0.05616    0.28244
 37 Ti    0.00000   -0.54448   -0.05173
 38 Ti    0.00000   -0.09119   -0.62412
 39 O    -0.13169    0.08661    0.06438
 40 O     0.13169    0.08661    0.06438
 41 O    -0.00000    0.18035    0.64646
 42 O    -0.00000    0.23396    0.73611
 43 Ti    0.00000   -0.84851   -0.89935
 44 Ti    0.00000   -0.80337   -3.21877
 45 O    -0.59280    2.10102    1.06172
 46 O     0.59280    2.10102    1.06172
 47 O    -0.00000    0.26920    0.89636
 48 O    -0.00000    0.00395    2.16547
 49 Ti   -0.00000    0.02705   -3.45274
 50 Ti    0.00000   -0.00041    3.05815
 51 O    -2.46382   -0.00193   -0.96485
 52 O     2.46382   -0.00193   -0.96485
 53 O    -0.00000    0.01561    1.11841
 54 O    -0.00000    0.00414   -1.57808
 55 Ti    0.00000   -0.01182    1.97535
 56 Ti    0.00000   -0.13107   -1.23590
 57 O    -0.79133   -0.04099    0.10083
 58 O     0.79133   -0.04099    0.10083
 59 O    -0.00000    0.04238   -0.85443
 60 O     0.00000   -0.08123    0.24085
 61 Ti   -0.00000    0.02278   -0.57722
 62 Ti   -0.00000    0.17254   -0.52683
 63 O     0.01227   -0.03179    0.10773
 64 O    -0.01227   -0.03179    0.10773
 65 O     0.00000   -0.24753    0.70323
 66 O     0.00000   -0.30163    0.54092
 67 Ti   -0.00000    0.49844   -0.93847
 68 Ti   -0.00000    2.74671   -1.14920
 69 O    -0.58344   -1.69358    1.05603
 70 O     0.58344   -1.69358    1.05603
 71 O     0.00000   -0.77096    0.34247
 72 N     0.00000   -0.12060   -0.14165
 73 N     0.00000   -0.00681    0.10500
 74 O    -0.00000    0.02104    0.09645

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.270492   24.712500    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.405571   23.970722    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.205788   25.452763    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:22:41  -3.69   +inf  -609.406065    3      1      
iter:   2  02:24:40  -4.47  -4.03  -609.401755    3      1      
iter:   3  02:26:38  -4.93  -4.19  -609.403395    3      1      
iter:   4  02:28:34  -4.81  -4.36  -609.402051    3      1      
iter:   5  02:30:29  -5.40  -4.47  -609.402407    2      1      
iter:   6  02:32:25  -6.03  -4.64  -609.402506    2      1      
iter:   7  02:34:21  -5.96  -4.82  -609.402355    3      1      
iter:   8  02:36:16  -5.96  -4.74  -609.402443    3      1      
iter:   9  02:38:11  -6.72  -4.98  -609.402299    2      1      
iter:  10  02:40:06  -6.88  -5.02  -609.402427    2      1      
iter:  11  02:42:02  -7.36  -5.12  -609.402289    2      1      
iter:  12  02:43:55  -7.48  -5.20  -609.402414    2      1      

Converged after 12 iterations.

Dipole moment: (-53.284150, -25.080384, 1.182664) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +665.301350
Potential:     -812.676743
External:        +0.000000
XC:            -492.871032
Entropy (-ST):   -0.376439
Local:          +31.032231
--------------------------
Free energy:   -609.590633
Extrapolated:  -609.402414

Fermi level: -5.53414

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.84753    0.21295
  0   296     -5.63829    0.16425
  0   297     -5.57355    0.13273
  0   298     -5.32018    0.02340

  1   295     -5.88100    0.43101
  1   296     -5.63203    0.32307
  1   297     -5.57145    0.26320
  1   298     -5.35733    0.06479



Forces in eV/Ang:
  0 O    -0.00000    0.00534    2.18013
  1 Ti    0.00000   -0.04822   -3.48447
  2 Ti    0.00000   -0.00320    3.05636
  3 O    -2.46260    0.00274   -0.96504
  4 O     2.46260    0.00274   -0.96504
  5 O     0.00000   -0.00120    1.27701
  6 O    -0.00000    0.00662   -1.57787
  7 Ti    0.00000   -0.01142    1.95144
  8 Ti   -0.00000    0.02039   -1.15910
  9 O    -0.77003    0.06820    0.10069
 10 O     0.77003    0.06820    0.10069
 11 O     0.00000   -0.00993   -0.87615
 12 O    -0.00000    0.03802    0.19148
 13 Ti   -0.00000    0.39308   -0.02640
 14 Ti    0.00000   -0.04231   -0.53731
 15 O    -0.12565   -0.06616    0.08205
 16 O     0.12565   -0.06616    0.08205
 17 O    -0.00000    0.17562   -1.11917
 18 O    -0.00000    0.15537    0.64074
 19 Ti   -0.00000    0.40843   -0.71067
 20 Ir    0.00000   -1.32275    0.22110
 21 O     0.13423   -0.74591    0.14337
 22 O    -0.13423   -0.74591    0.14337
 23 O    -0.00000    0.34870    0.17095
 24 O     0.00000   -0.00972    2.17048
 25 Ti   -0.00000    0.02160   -3.49717
 26 Ti   -0.00000    0.00402    3.05547
 27 O    -2.45976   -0.00092   -0.96336
 28 O     2.45976   -0.00092   -0.96336
 29 O     0.00000   -0.01575    1.19107
 30 O     0.00000   -0.00923   -1.57874
 31 Ti   -0.00000    0.02643    1.97456
 32 Ti   -0.00000    0.09964   -1.37793
 33 O    -0.82695   -0.04103    0.14362
 34 O     0.82695   -0.04103    0.14362
 35 O     0.00000   -0.01556   -0.85320
 36 O    -0.00000    0.05628    0.28240
 37 Ti    0.00000   -0.54497   -0.05138
 38 Ti    0.00000   -0.09119   -0.62423
 39 O    -0.13197    0.08665    0.06452
 40 O     0.13197    0.08665    0.06452
 41 O    -0.00000    0.18050    0.64676
 42 O    -0.00000    0.23387    0.73695
 43 Ti    0.00000   -0.84743   -0.90049
 44 Ti    0.00000   -0.80200   -3.22091
 45 O    -0.59175    2.10229    1.06288
 46 O     0.59175    2.10229    1.06288
 47 O    -0.00000    0.26890    0.89757
 48 O    -0.00000    0.00395    2.16525
 49 Ti   -0.00000    0.02704   -3.45249
 50 Ti    0.00000   -0.00041    3.05842
 51 O    -2.46382   -0.00193   -0.96500
 52 O     2.46382   -0.00193   -0.96500
 53 O    -0.00000    0.01561    1.11821
 54 O    -0.00000    0.00414   -1.57823
 55 Ti    0.00000   -0.01181    1.97544
 56 Ti    0.00000   -0.13111   -1.23582
 57 O    -0.79133   -0.04099    0.10084
 58 O     0.79133   -0.04099    0.10084
 59 O    -0.00000    0.04238   -0.85421
 60 O     0.00000   -0.08127    0.24087
 61 Ti   -0.00000    0.02275   -0.57736
 62 Ti   -0.00000    0.17254   -0.52694
 63 O     0.01213   -0.03179    0.10788
 64 O    -0.01213   -0.03179    0.10788
 65 O     0.00000   -0.24763    0.70354
 66 O     0.00000   -0.30159    0.54184
 67 Ti   -0.00000    0.49829   -0.93863
 68 Ti   -0.00000    2.74752   -1.15006
 69 O    -0.58314   -1.69353    1.05676
 70 O     0.58314   -1.69353    1.05676
 71 O     0.00000   -0.77074    0.34341
 72 N     0.00000   -0.03708   -0.05731
 73 N     0.00000   -0.11161    0.09563
 74 O     0.00000   -0.01905    0.06233

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.260360   24.720569    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.393642   23.982658    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.198070   25.461204    ( 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  03:04:30  -2.94   +inf  -609.394362    3      1      
iter:   2  03:06:28  -3.80  -3.64  -609.410549    3      1      
iter:   3  03:08:26  -4.39  -3.78  -609.405176    3      1      
iter:   4  03:10:25  -4.82  -3.96  -609.404550    3      1      
iter:   5  03:12:23  -4.48  -4.06  -609.402744    2      1      
iter:   6  03:14:20  -4.89  -4.10  -609.405219    3      1      
iter:   7  03:16:18  -5.02  -4.30  -609.403622    2      1      
iter:   8  03:18:16  -5.70  -4.53  -609.404026    2      1      
iter:   9  03:20:15  -5.97  -4.57  -609.404017    2      1      
iter:  10  03:22:14  -5.87  -4.76  -609.403776    2      1      
iter:  11  03:24:13  -6.40  -4.90  -609.404038    2      1      
iter:  12  03:26:13  -6.73  -4.89  -609.403865    2      1      
iter:  13  03:28:08  -6.86  -4.98  -609.403959    2      1      
iter:  14  03:29:59  -7.19  -5.10  -609.403975    2      1      
iter:  15  03:31:43  -7.44  -5.30  -609.403912    2      1      

Converged after 15 iterations.

Dipole moment: (-53.284152, -25.086999, 1.176561) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +665.283723
Potential:     -812.684737
External:        +0.000000
XC:            -492.846288
Entropy (-ST):   -0.376516
Local:          +31.031647
--------------------------
Free energy:   -609.592170
Extrapolated:  -609.403912

Fermi level: -5.53993

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.85326    0.21294
  0   296     -5.64408    0.16426
  0   297     -5.57930    0.13271
  0   298     -5.32600    0.02341

  1   295     -5.88672    0.43100
  1   296     -5.63784    0.32309
  1   297     -5.57720    0.26317
  1   298     -5.36321    0.06484



Forces in eV/Ang:
  0 O    -0.00000    0.00534    2.18024
  1 Ti    0.00000   -0.04825   -3.48471
  2 Ti    0.00000   -0.00321    3.05590
  3 O    -2.46279    0.00274   -0.96485
  4 O     2.46279    0.00274   -0.96485
  5 O     0.00000   -0.00119    1.27786
  6 O    -0.00000    0.00662   -1.57754
  7 Ti    0.00000   -0.01142    1.95153
  8 Ti   -0.00000    0.02037   -1.15936
  9 O    -0.77009    0.06822    0.10088
 10 O     0.77009    0.06822    0.10088
 11 O     0.00000   -0.00993   -0.87610
 12 O    -0.00000    0.03805    0.19222
 13 Ti   -0.00000    0.39227   -0.02662
 14 Ti    0.00000   -0.04244   -0.53740
 15 O    -0.12528   -0.06603    0.08204
 16 O     0.12528   -0.06603    0.08204
 17 O    -0.00000    0.17520   -1.11840
 18 O    -0.00000    0.15560    0.63947
 19 Ti   -0.00000    0.40786   -0.70951
 20 Ir    0.00000   -1.32509    0.19903
 21 O     0.13302   -0.74413    0.14344
 22 O    -0.13302   -0.74413    0.14344
 23 O    -0.00000    0.34735    0.16943
 24 O     0.00000   -0.00973    2.17056
 25 Ti   -0.00000    0.02162   -3.49744
 26 Ti   -0.00000    0.00402    3.05501
 27 O    -2.45995   -0.00092   -0.96317
 28 O     2.45995   -0.00092   -0.96317
 29 O     0.00000   -0.01576    1.19188
 30 O     0.00000   -0.00923   -1.57842
 31 Ti   -0.00000    0.02641    1.97461
 32 Ti   -0.00000    0.09961   -1.37817
 33 O    -0.82700   -0.04104    0.14380
 34 O     0.82700   -0.04104    0.14380
 35 O     0.00000   -0.01557   -0.85316
 36 O    -0.00000    0.05610    0.28281
 37 Ti    0.00000   -0.54423   -0.05217
 38 Ti    0.00000   -0.09110   -0.62429
 39 O    -0.13153    0.08652    0.06457
 40 O     0.13153    0.08652    0.06457
 41 O    -0.00000    0.17997    0.64667
 42 O    -0.00000    0.23339    0.73594
 43 Ti    0.00000   -0.84631   -0.90039
 44 Ti    0.00000   -0.80086   -3.21808
 45 O    -0.59381    2.09900    1.06219
 46 O     0.59381    2.09900    1.06219
 47 O    -0.00000    0.26996    0.89385
 48 O    -0.00000    0.00395    2.16534
 49 Ti   -0.00000    0.02706   -3.45275
 50 Ti    0.00000   -0.00041    3.05796
 51 O    -2.46402   -0.00193   -0.96482
 52 O     2.46402   -0.00193   -0.96482
 53 O    -0.00000    0.01562    1.11900
 54 O    -0.00000    0.00414   -1.57791
 55 Ti    0.00000   -0.01177    1.97550
 56 Ti    0.00000   -0.13107   -1.23598
 57 O    -0.79139   -0.04100    0.10102
 58 O     0.79139   -0.04100    0.10102
 59 O    -0.00000    0.04239   -0.85415
 60 O     0.00000   -0.08111    0.24105
 61 Ti   -0.00000    0.02322   -0.57762
 62 Ti   -0.00000    0.17254   -0.52697
 63 O     0.01234   -0.03179    0.10775
 64 O    -0.01234   -0.03179    0.10775
 65 O     0.00000   -0.24740    0.70326
 66 O     0.00000   -0.30140    0.54071
 67 Ti   -0.00000    0.49740   -0.93753
 68 Ti   -0.00000    2.74657   -1.14953
 69 O    -0.58404   -1.69384    1.05535
 70 O     0.58404   -1.69384    1.05535
 71 O     0.00000   -0.77013    0.34215
 72 N    -0.00000    0.20739    0.12076
 73 N     0.00000   -0.20988   -0.02636
 74 O     0.00000   -0.08269   -0.02500

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.257502   24.722256    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.388144   23.986714    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.193925   25.464912    ( 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  03:47:58  -3.71   +inf  -609.398927    3      1      
iter:   2  03:49:57  -4.49  -3.88  -609.407503    3      1      
iter:   3  03:51:57  -5.00  -4.08  -609.405060    3      1      
iter:   4  03:53:55  -5.22  -4.24  -609.404982    3      1      
iter:   5  03:55:51  -5.11  -4.40  -609.404262    2      1      
iter:   6  03:57:47  -5.71  -4.45  -609.405302    3      1      
iter:   7  03:59:43  -5.55  -4.56  -609.404597    3      1      
iter:   8  04:01:38  -6.02  -4.79  -609.404785    2      1      
iter:   9  04:03:33  -6.27  -4.83  -609.404647    2      1      
iter:  10  04:05:28  -6.63  -5.03  -609.404804    2      1      
iter:  11  04:07:21  -7.13  -5.06  -609.404707    2      1      
iter:  12  04:09:11  -7.25  -5.13  -609.404734    2      1      
iter:  13  04:10:57  -7.40  -5.32  -609.404722    1      1      

Converged after 13 iterations.

Dipole moment: (-53.284164, -25.089641, 1.175877) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +665.189434
Potential:     -812.616127
External:        +0.000000
XC:            -492.821757
Entropy (-ST):   -0.376453
Local:          +31.031954
--------------------------
Free energy:   -609.592949
Extrapolated:  -609.404722

Fermi level: -5.54035

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.85382    0.21296
  0   296     -5.64445    0.16423
  0   297     -5.57974    0.13272
  0   298     -5.32643    0.02341

  1   295     -5.88728    0.43102
  1   296     -5.63822    0.32305
  1   297     -5.57764    0.26318
  1   298     -5.36358    0.06481



Forces in eV/Ang:
  0 O    -0.00000    0.00534    2.18076
  1 Ti    0.00000   -0.04825   -3.48438
  2 Ti    0.00000   -0.00321    3.05608
  3 O    -2.46261    0.00274   -0.96469
  4 O     2.46261    0.00274   -0.96469
  5 O     0.00000   -0.00118    1.27745
  6 O    -0.00000    0.00662   -1.57757
  7 Ti    0.00000   -0.01139    1.95120
  8 Ti   -0.00000    0.02040   -1.15989
  9 O    -0.77009    0.06823    0.10073
 10 O     0.77009    0.06823    0.10073
 11 O     0.00000   -0.00992   -0.87618
 12 O    -0.00000    0.03811    0.19243
 13 Ti   -0.00000    0.39190   -0.02663
 14 Ti    0.00000   -0.04233   -0.53690
 15 O    -0.12516   -0.06598    0.08207
 16 O     0.12516   -0.06598    0.08207
 17 O    -0.00000    0.17494   -1.11883
 18 O    -0.00000    0.15561    0.63956
 19 Ti   -0.00000    0.40798   -0.70979
 20 Ir    0.00000   -1.32377    0.19873
 21 O     0.13219   -0.74270    0.14402
 22 O    -0.13219   -0.74270    0.14402
 23 O    -0.00000    0.34828    0.16847
 24 O     0.00000   -0.00972    2.17109
 25 Ti   -0.00000    0.02161   -3.49710
 26 Ti   -0.00000    0.00402    3.05519
 27 O    -2.45977   -0.00092   -0.96301
 28 O     2.45977   -0.00092   -0.96301
 29 O     0.00000   -0.01576    1.19146
 30 O     0.00000   -0.00923   -1.57844
 31 Ti   -0.00000    0.02640    1.97432
 32 Ti   -0.00000    0.09958   -1.37870
 33 O    -0.82701   -0.04104    0.14367
 34 O     0.82701   -0.04104    0.14367
 35 O     0.00000   -0.01558   -0.85326
 36 O    -0.00000    0.05597    0.28302
 37 Ti    0.00000   -0.54345   -0.05192
 38 Ti    0.00000   -0.09114   -0.62368
 39 O    -0.13134    0.08654    0.06467
 40 O     0.13134    0.08654    0.06467
 41 O    -0.00000    0.17980    0.64756
 42 O    -0.00000    0.23322    0.73603
 43 Ti    0.00000   -0.84673   -0.89937
 44 Ti    0.00000   -0.80341   -3.21540
 45 O    -0.59576    2.09731    1.06552
 46 O     0.59576    2.09731    1.06552
 47 O    -0.00000    0.26943    0.89394
 48 O    -0.00000    0.00395    2.16585
 49 Ti   -0.00000    0.02707   -3.45242
 50 Ti    0.00000   -0.00041    3.05813
 51 O    -2.46384   -0.00193   -0.96466
 52 O     2.46384   -0.00193   -0.96466
 53 O    -0.00000    0.01561    1.11858
 54 O    -0.00000    0.00414   -1.57794
 55 Ti    0.00000   -0.01180    1.97516
 56 Ti    0.00000   -0.13107   -1.23646
 57 O    -0.79140   -0.04100    0.10087
 58 O     0.79140   -0.04100    0.10087
 59 O    -0.00000    0.04240   -0.85430
 60 O     0.00000   -0.08105    0.24108
 61 Ti   -0.00000    0.02279   -0.57693
 62 Ti   -0.00000    0.17247   -0.52645
 63 O     0.01252   -0.03187    0.10783
 64 O    -0.01252   -0.03187    0.10783
 65 O     0.00000   -0.24740    0.70342
 66 O     0.00000   -0.30133    0.54070
 67 Ti   -0.00000    0.49763   -0.93776
 68 Ti   -0.00000    2.74656   -1.14975
 69 O    -0.58410   -1.69397    1.05487
 70 O     0.58410   -1.69397    1.05487
 71 O     0.00000   -0.77034    0.34173
 72 N    -0.00000    0.15563    0.13804
 73 N     0.00000   -0.14110    0.00369
 74 O     0.00000   -0.05083   -0.05299

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.254635   24.725660    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.379768   23.995553    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.188872   25.471952    ( 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  04:26:37  -3.27   +inf  -609.393275    3      1      
iter:   2  04:28:35  -4.01  -3.60  -609.412417    3      1      
iter:   3  04:30:32  -4.50  -3.79  -609.406378    3      1      
iter:   4  04:32:28  -4.86  -3.99  -609.406008    3      1      
iter:   5  04:34:25  -4.85  -4.08  -609.404091    3      1      
iter:   6  04:36:21  -4.95  -4.24  -609.406865    3      1      
iter:   7  04:38:17  -4.94  -4.26  -609.404480    3      1      
iter:   8  04:40:13  -5.53  -4.43  -609.405077    3      1      
iter:   9  04:42:11  -5.90  -4.58  -609.405141    2      1      
iter:  10  04:44:09  -6.11  -4.67  -609.405004    2      1      
iter:  11  04:46:05  -6.48  -4.83  -609.405217    2      1      
iter:  12  04:47:54  -6.63  -4.83  -609.405020    2      1      
iter:  13  04:49:45  -7.07  -4.94  -609.405123    2      1      
iter:  14  04:51:41  -7.21  -5.05  -609.405033    2      1      
iter:  15  04:53:25  -7.38  -5.29  -609.405089    2      1      
iter:  16  04:55:08  -7.45  -5.29  -609.405054    2      1      

Converged after 16 iterations.

Dipole moment: (-53.284149, -25.093013, 1.173467) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +665.033448
Potential:     -812.503249
External:        +0.000000
XC:            -492.779352
Entropy (-ST):   -0.376459
Local:          +31.032328
--------------------------
Free energy:   -609.593283
Extrapolated:  -609.405054

Fermi level: -5.54274

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.85602    0.21294
  0   296     -5.64691    0.16426
  0   297     -5.58216    0.13273
  0   298     -5.32881    0.02341

  1   295     -5.88945    0.43099
  1   296     -5.64072    0.32314
  1   297     -5.58006    0.26321
  1   298     -5.36579    0.06471



Forces in eV/Ang:
  0 O    -0.00000    0.00534    2.18023
  1 Ti    0.00000   -0.04828   -3.48558
  2 Ti    0.00000   -0.00321    3.05575
  3 O    -2.46281    0.00274   -0.96482
  4 O     2.46281    0.00274   -0.96482
  5 O     0.00000   -0.00118    1.27800
  6 O    -0.00000    0.00662   -1.57743
  7 Ti    0.00000   -0.01147    1.95133
  8 Ti   -0.00000    0.02037   -1.15964
  9 O    -0.77007    0.06823    0.10093
 10 O     0.77007    0.06823    0.10093
 11 O     0.00000   -0.00992   -0.87607
 12 O    -0.00000    0.03818    0.19298
 13 Ti   -0.00000    0.39129   -0.02709
 14 Ti    0.00000   -0.04253   -0.53724
 15 O    -0.12515   -0.06597    0.08200
 16 O     0.12515   -0.06597    0.08200
 17 O    -0.00000    0.17424   -1.12021
 18 O    -0.00000    0.15554    0.63917
 19 Ti   -0.00000    0.40858   -0.70784
 20 Ir    0.00000   -1.32292    0.19168
 21 O     0.13201   -0.74159    0.14510
 22 O    -0.13201   -0.74159    0.14510
 23 O    -0.00000    0.34856    0.16780
 24 O     0.00000   -0.00973    2.17054
 25 Ti   -0.00000    0.02164   -3.49832
 26 Ti   -0.00000    0.00403    3.05487
 27 O    -2.45997   -0.00092   -0.96314
 28 O     2.45997   -0.00092   -0.96314
 29 O     0.00000   -0.01577    1.19203
 30 O     0.00000   -0.00923   -1.57830
 31 Ti   -0.00000    0.02646    1.97442
 32 Ti   -0.00000    0.09963   -1.37839
 33 O    -0.82698   -0.04104    0.14386
 34 O     0.82698   -0.04104    0.14386
 35 O     0.00000   -0.01557   -0.85314
 36 O    -0.00000    0.05592    0.28330
 37 Ti    0.00000   -0.54324   -0.05334
 38 Ti    0.00000   -0.09093   -0.62415
 39 O    -0.13129    0.08650    0.06453
 40 O     0.13129    0.08650    0.06453
 41 O    -0.00000    0.17973    0.64705
 42 O    -0.00000    0.23328    0.73565
 43 Ti    0.00000   -0.84725   -0.89640
 44 Ti    0.00000   -0.80413   -3.21255
 45 O    -0.59709    2.09489    1.06842
 46 O     0.59709    2.09489    1.06842
 47 O    -0.00000    0.26957    0.89380
 48 O    -0.00000    0.00396    2.16531
 49 Ti   -0.00000    0.02707   -3.45359
 50 Ti    0.00000   -0.00041    3.05782
 51 O    -2.46404   -0.00193   -0.96478
 52 O     2.46404   -0.00193   -0.96478
 53 O    -0.00000    0.01562    1.11910
 54 O    -0.00000    0.00414   -1.57779
 55 Ti    0.00000   -0.01178    1.97532
 56 Ti    0.00000   -0.13109   -1.23611
 57 O    -0.79138   -0.04101    0.10108
 58 O     0.79138   -0.04101    0.10108
 59 O    -0.00000    0.04238   -0.85419
 60 O     0.00000   -0.08106    0.24124
 61 Ti   -0.00000    0.02345   -0.57759
 62 Ti   -0.00000    0.17245   -0.52670
 63 O     0.01246   -0.03186    0.10772
 64 O    -0.01246   -0.03186    0.10772
 65 O     0.00000   -0.24738    0.70323
 66 O     0.00000   -0.30136    0.54028
 67 Ti   -0.00000    0.49757   -0.93624
 68 Ti   -0.00000    2.74560   -1.14879
 69 O    -0.58407   -1.69392    1.05524
 70 O     0.58407   -1.69392    1.05524
 71 O     0.00000   -0.77051    0.34129
 72 N    -0.00000    0.09373    0.18234
 73 N    -0.00000    0.01369   -0.02156
 74 O     0.00000   -0.06898   -0.10263

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.250131   24.726320    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.374960   23.997072    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.182329   25.474628    ( 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  05:09:04  -3.64   +inf  -609.407230    3      1      
iter:   2  05:11:01  -4.47  -4.07  -609.404956    3      1      
iter:   3  05:12:58  -4.87  -4.15  -609.406699    3      1      
iter:   4  05:14:54  -4.71  -4.22  -609.405289    3      1      
iter:   5  05:16:50  -5.67  -4.51  -609.405014    3      1      
iter:   6  05:18:47  -5.78  -4.63  -609.405298    2      1      
iter:   7  05:20:46  -5.68  -4.67  -609.405105    3      1      
iter:   8  05:22:45  -6.14  -4.86  -609.405123    2      1      
iter:   9  05:24:43  -6.63  -4.97  -609.405201    2      1      
iter:  10  05:26:41  -6.80  -5.18  -609.405112    2      1      
iter:  11  05:28:40  -7.10  -5.14  -609.405209    2      1      
iter:  12  05:30:38  -7.32  -5.19  -609.405183    2      1      
iter:  13  05:32:27  -7.53  -5.36  -609.405188    2      1      

Converged after 13 iterations.

Dipole moment: (-53.284174, -25.096296, 1.173287) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +665.100246
Potential:     -812.555112
External:        +0.000000
XC:            -492.794508
Entropy (-ST):   -0.376439
Local:          +31.032406
--------------------------
Free energy:   -609.593407
Extrapolated:  -609.405188

Fermi level: -5.54285

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.85627    0.21295
  0   296     -5.64695    0.16423
  0   297     -5.58225    0.13272
  0   298     -5.32899    0.02342

  1   295     -5.88971    0.43101
  1   296     -5.64077    0.32309
  1   297     -5.58015    0.26319
  1   298     -5.36594    0.06473



Forces in eV/Ang:
  0 O    -0.00000    0.00534    2.18027
  1 Ti    0.00000   -0.04827   -3.48564
  2 Ti    0.00000   -0.00321    3.05522
  3 O    -2.46263    0.00274   -0.96504
  4 O     2.46263    0.00274   -0.96504
  5 O     0.00000   -0.00118    1.27750
  6 O    -0.00000    0.00662   -1.57738
  7 Ti    0.00000   -0.01143    1.95098
  8 Ti   -0.00000    0.02039   -1.16031
  9 O    -0.77007    0.06824    0.10084
 10 O     0.77007    0.06824    0.10084
 11 O     0.00000   -0.00991   -0.87599
 12 O    -0.00000    0.03820    0.19321
 13 Ti   -0.00000    0.39097   -0.02685
 14 Ti    0.00000   -0.04246   -0.53657
 15 O    -0.12514   -0.06591    0.08218
 16 O     0.12514   -0.06591    0.08218
 17 O    -0.00000    0.17417   -1.12000
 18 O    -0.00000    0.15563    0.63955
 19 Ti   -0.00000    0.40847   -0.70691
 20 Ir    0.00000   -1.32426    0.18971
 21 O     0.13183   -0.74127    0.14608
 22 O    -0.13183   -0.74127    0.14608
 23 O    -0.00000    0.34869    0.16903
 24 O     0.00000   -0.00973    2.17061
 25 Ti   -0.00000    0.02162   -3.49837
 26 Ti   -0.00000    0.00402    3.05434
 27 O    -2.45978   -0.00092   -0.96336
 28 O     2.45978   -0.00092   -0.96336
 29 O     0.00000   -0.01577    1.19151
 30 O     0.00000   -0.00924   -1.57824
 31 Ti   -0.00000    0.02643    1.97409
 32 Ti   -0.00000    0.09961   -1.37905
 33 O    -0.82698   -0.04105    0.14378
 34 O     0.82698   -0.04105    0.14378
 35 O     0.00000   -0.01558   -0.85307
 36 O    -0.00000    0.05580    0.28352
 37 Ti    0.00000   -0.54275   -0.05284
 38 Ti    0.00000   -0.09096   -0.62342
 39 O    -0.13129    0.08650    0.06478
 40 O     0.13129    0.08650    0.06478
 41 O    -0.00000    0.17960    0.64758
 42 O    -0.00000    0.23314    0.73601
 43 Ti    0.00000   -0.84747   -0.89552
 44 Ti    0.00000   -0.80390   -3.21169
 45 O    -0.59749    2.09389    1.07106
 46 O     0.59749    2.09389    1.07106
 47 O    -0.00000    0.26925    0.89515
 48 O    -0.00000    0.00395    2.16537
 49 Ti   -0.00000    0.02707   -3.45365
 50 Ti    0.00000   -0.00041    3.05728
 51 O    -2.46385   -0.00193   -0.96500
 52 O     2.46385   -0.00193   -0.96500
 53 O    -0.00000    0.01562    1.11860
 54 O    -0.00000    0.00415   -1.57774
 55 Ti    0.00000   -0.01178    1.97498
 56 Ti    0.00000   -0.13109   -1.23675
 57 O    -0.79139   -0.04101    0.10099
 58 O     0.79139   -0.04101    0.10099
 59 O    -0.00000    0.04239   -0.85414
 60 O     0.00000   -0.08097    0.24139
 61 Ti   -0.00000    0.02321   -0.57689
 62 Ti   -0.00000    0.17240   -0.52603
 63 O     0.01244   -0.03191    0.10792
 64 O    -0.01244   -0.03191    0.10792
 65 O     0.00000   -0.24729    0.70324
 66 O     0.00000   -0.30142    0.54067
 67 Ti   -0.00000    0.49795   -0.93522
 68 Ti   -0.00000    2.74636   -1.14749
 69 O    -0.58401   -1.69364    1.05627
 70 O     0.58401   -1.69364    1.05627
 71 O     0.00000   -0.77039    0.34257
 72 N    -0.00000    0.08801    0.20766
 73 N     0.00000   -0.04744   -0.01812
 74 O     0.00000   -0.08808   -0.09122

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.235534   24.730745    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.358504   24.005147    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.162159   25.484604    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:04:43  -2.61   +inf  -609.414161    4      1      
iter:   2  06:06:41  -3.47  -3.58  -609.409238    3      1      
iter:   3  06:08:40  -3.96  -3.66  -609.412029    3      1      
iter:   4  06:10:39  -3.74  -3.76  -609.407032    3      1      
iter:   5  06:12:38  -4.67  -4.04  -609.408781    2      1      
iter:   6  06:14:37  -4.73  -4.11  -609.407440    3      1      
iter:   7  06:16:35  -4.65  -4.21  -609.407554    3      1      
iter:   8  06:18:33  -5.11  -4.45  -609.407413    2      1      
iter:   9  06:20:30  -5.65  -4.54  -609.407552    2      1      
iter:  10  06:22:27  -5.82  -4.70  -609.407318    2      1      
iter:  11  06:24:24  -6.09  -4.63  -609.407549    2      1      
iter:  12  06:26:21  -6.23  -4.68  -609.407504    2      1      
iter:  13  06:28:17  -6.79  -4.86  -609.407490    2      1      
iter:  14  06:30:13  -6.74  -4.89  -609.407513    2      1      
iter:  15  06:31:57  -6.90  -5.17  -609.407463    2      1      
iter:  16  06:33:40  -7.29  -5.14  -609.407536    2      1      
iter:  17  06:35:24  -7.37  -5.30  -609.407461    2      1      
iter:  18  06:37:08  -7.91  -5.47  -609.407479    2      1      

Converged after 18 iterations.

Dipole moment: (-53.284195, -25.106375, 1.171248) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +665.317814
Potential:     -812.733647
External:        +0.000000
XC:            -492.834173
Entropy (-ST):   -0.376614
Local:          +31.030834
--------------------------
Free energy:   -609.595786
Extrapolated:  -609.407479

Fermi level: -5.54467

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.85809    0.21295
  0   296     -5.64866    0.16418
  0   297     -5.58398    0.13267
  0   298     -5.33118    0.02350

  1   295     -5.89154    0.43101
  1   296     -5.64252    0.32303
  1   297     -5.58188    0.26309
  1   298     -5.36800    0.06487



Forces in eV/Ang:
  0 O    -0.00000    0.00534    2.18074
  1 Ti    0.00000   -0.04829   -3.48509
  2 Ti    0.00000   -0.00321    3.05582
  3 O    -2.46251    0.00274   -0.96453
  4 O     2.46251    0.00274   -0.96453
  5 O     0.00000   -0.00118    1.27786
  6 O    -0.00000    0.00663   -1.57735
  7 Ti    0.00000   -0.01146    1.95107
  8 Ti   -0.00000    0.02036   -1.16049
  9 O    -0.77017    0.06824    0.10088
 10 O     0.77017    0.06824    0.10088
 11 O     0.00000   -0.00991   -0.87600
 12 O    -0.00000    0.03822    0.19351
 13 Ti   -0.00000    0.39028   -0.02727
 14 Ti    0.00000   -0.04268   -0.53685
 15 O    -0.12504   -0.06584    0.08203
 16 O     0.12504   -0.06584    0.08203
 17 O    -0.00000    0.17399   -1.11993
 18 O    -0.00000    0.15558    0.63901
 19 Ti   -0.00000    0.40829   -0.70727
 20 Ir    0.00000   -1.32708    0.17908
 21 O     0.13175   -0.74010    0.14506
 22 O    -0.13175   -0.74010    0.14506
 23 O    -0.00000    0.34892    0.16836
 24 O     0.00000   -0.00973    2.17108
 25 Ti   -0.00000    0.02164   -3.49783
 26 Ti   -0.00000    0.00403    3.05495
 27 O    -2.45967   -0.00091   -0.96285
 28 O     2.45967   -0.00091   -0.96285
 29 O     0.00000   -0.01577    1.19186
 30 O     0.00000   -0.00922   -1.57822
 31 Ti   -0.00000    0.02644    1.97413
 32 Ti   -0.00000    0.09962   -1.37923
 33 O    -0.82708   -0.04103    0.14380
 34 O     0.82708   -0.04103    0.14380
 35 O     0.00000   -0.01559   -0.85310
 36 O    -0.00000    0.05565    0.28364
 37 Ti    0.00000   -0.54206   -0.05384
 38 Ti    0.00000   -0.09066   -0.62372
 39 O    -0.13111    0.08641    0.06458
 40 O     0.13111    0.08641    0.06458
 41 O    -0.00000    0.17942    0.64729
 42 O    -0.00000    0.23307    0.73568
 43 Ti    0.00000   -0.84716   -0.89476
 44 Ti    0.00000   -0.80415   -3.21173
 45 O    -0.59965    2.09090    1.07455
 46 O     0.59965    2.09090    1.07455
 47 O    -0.00000    0.26906    0.89459
 48 O    -0.00000    0.00395    2.16583
 49 Ti   -0.00000    0.02707   -3.45311
 50 Ti    0.00000   -0.00042    3.05789
 51 O    -2.46373   -0.00193   -0.96450
 52 O     2.46373   -0.00193   -0.96450
 53 O    -0.00000    0.01561    1.11892
 54 O    -0.00000    0.00412   -1.57771
 55 Ti    0.00000   -0.01176    1.97502
 56 Ti    0.00000   -0.13106   -1.23687
 57 O    -0.79147   -0.04103    0.10102
 58 O     0.79147   -0.04103    0.10102
 59 O    -0.00000    0.04239   -0.85417
 60 O     0.00000   -0.08085    0.24134
 61 Ti   -0.00000    0.02344   -0.57693
 62 Ti   -0.00000    0.17234   -0.52599
 63 O     0.01248   -0.03191    0.10774
 64 O    -0.01248   -0.03191    0.10774
 65 O     0.00000   -0.24736    0.70285
 66 O     0.00000   -0.30136    0.54008
 67 Ti   -0.00000    0.49776   -0.93550
 68 Ti   -0.00000    2.74609   -1.14746
 69 O    -0.58422   -1.69401    1.05566
 70 O     0.58422   -1.69401    1.05566
 71 O     0.00000   -0.77029    0.34191
 72 N    -0.00000    0.10922    0.29692
 73 N     0.00000   -0.17637   -0.10282
 74 O     0.00000   -0.03531   -0.10321

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.220102   24.734936    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.341823   24.011787    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.141855   25.493737    ( 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  06:55:17  -2.59   +inf  -609.414793    4      1      
iter:   2  06:57:16  -3.45  -3.55  -609.411418    3      1      
iter:   3  06:59:14  -3.94  -3.64  -609.413478    3      1      
iter:   4  07:01:12  -3.70  -3.75  -609.407616    3      1      
iter:   5  07:03:08  -4.57  -4.02  -609.410142    3      1      
iter:   6  07:05:05  -4.79  -4.10  -609.409220    2      1      
iter:   7  07:07:00  -4.67  -4.21  -609.409005    3      1      
iter:   8  07:08:57  -5.01  -4.47  -609.408933    2      1      
iter:   9  07:10:52  -5.61  -4.57  -609.409005    2      1      
iter:  10  07:12:47  -5.78  -4.72  -609.408797    2      1      
iter:  11  07:14:43  -6.02  -4.67  -609.409031    2      1      
iter:  12  07:16:39  -6.18  -4.69  -609.408941    2      1      
iter:  13  07:18:36  -6.70  -4.90  -609.408963    2      1      
iter:  14  07:20:34  -6.51  -4.89  -609.408927    3      1      
iter:  15  07:22:31  -6.73  -5.14  -609.408960    2      1      
iter:  16  07:24:24  -7.31  -5.16  -609.408903    2      1      
iter:  17  07:26:09  -7.40  -5.46  -609.408957    2      1      

Converged after 17 iterations.

Dipole moment: (-53.284196, -25.118082, 1.169565) |e|*Ang

Energy contributions relative to reference atoms: (reference = -1121834.260624)

Kinetic:       +665.476914
Potential:     -812.867231
External:        +0.000000
XC:            -492.860373
Entropy (-ST):   -0.376751
Local:          +31.030108
--------------------------
Free energy:   -609.597332
Extrapolated:  -609.408957

Fermi level: -5.54620

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.85964    0.21295
  0   296     -5.65009    0.16414
  0   297     -5.58541    0.13262
  0   298     -5.33300    0.02356

  1   295     -5.89310    0.43102
  1   296     -5.64398    0.32296
  1   297     -5.58332    0.26300
  1   298     -5.36975    0.06499



Forces in eV/Ang:
  0 O    -0.00000    0.00534    2.18081
  1 Ti    0.00000   -0.04832   -3.48490
  2 Ti    0.00000   -0.00320    3.05601
  3 O    -2.46243    0.00273   -0.96439
  4 O     2.46243    0.00273   -0.96439
  5 O     0.00000   -0.00117    1.27810
  6 O    -0.00000    0.00663   -1.57736
  7 Ti    0.00000   -0.01153    1.95109
  8 Ti   -0.00000    0.02037   -1.16053
  9 O    -0.77019    0.06823    0.10095
 10 O     0.77019    0.06823    0.10095
 11 O     0.00000   -0.00990   -0.87601
 12 O    -0.00000    0.03828    0.19376
 13 Ti   -0.00000    0.38937   -0.02783
 14 Ti    0.00000   -0.04280   -0.53709
 15 O    -0.12501   -0.06581    0.08193
 16 O     0.12501   -0.06581    0.08193
 17 O    -0.00000    0.17382   -1.11982
 18 O    -0.00000    0.15565    0.63872
 19 Ti   -0.00000    0.40833   -0.70648
 20 Ir    0.00000   -1.33069    0.17077
 21 O     0.13163   -0.73933    0.14427
 22 O    -0.13163   -0.73933    0.14427
 23 O    -0.00000    0.34885    0.16827
 24 O     0.00000   -0.00972    2.17116
 25 Ti   -0.00000    0.02167   -3.49765
 26 Ti   -0.00000    0.00405    3.05515
 27 O    -2.45959   -0.00090   -0.96271
 28 O     2.45959   -0.00090   -0.96271
 29 O     0.00000   -0.01577    1.19210
 30 O     0.00000   -0.00922   -1.57823
 31 Ti   -0.00000    0.02651    1.97415
 32 Ti   -0.00000    0.09968   -1.37917
 33 O    -0.82709   -0.04101    0.14387
 34 O     0.82709   -0.04101    0.14387
 35 O     0.00000   -0.01559   -0.85309
 36 O    -0.00000    0.05553    0.28376
 37 Ti    0.00000   -0.54122   -0.05490
 38 Ti    0.00000   -0.09045   -0.62413
 39 O    -0.13104    0.08638    0.06449
 40 O     0.13104    0.08638    0.06449
 41 O    -0.00000    0.17919    0.64707
 42 O    -0.00000    0.23289    0.73539
 43 Ti    0.00000   -0.84750   -0.89361
 44 Ti    0.00000   -0.80417   -3.20961
 45 O    -0.60092    2.08839    1.07750
 46 O     0.60092    2.08839    1.07750
 47 O    -0.00000    0.26917    0.89422
 48 O    -0.00000    0.00394    2.16591
 49 Ti   -0.00000    0.02707   -3.45291
 50 Ti    0.00000   -0.00044    3.05808
 51 O    -2.46365   -0.00193   -0.96435
 52 O     2.46365   -0.00193   -0.96435
 53 O    -0.00000    0.01561    1.11915
 54 O    -0.00000    0.00411   -1.57771
 55 Ti    0.00000   -0.01176    1.97509
 56 Ti    0.00000   -0.13114   -1.23678
 57 O    -0.79150   -0.04104    0.10111
 58 O     0.79150   -0.04104    0.10111
 59 O    -0.00000    0.04238   -0.85419
 60 O     0.00000   -0.08082    0.24137
 61 Ti   -0.00000    0.02374   -0.57722
 62 Ti   -0.00000    0.17226   -0.52616
 63 O     0.01246   -0.03193    0.10760
 64 O    -0.01246   -0.03193    0.10760
 65 O     0.00000   -0.24733    0.70242
 66 O     0.00000   -0.30132    0.53966
 67 Ti   -0.00000    0.49804   -0.93482
 68 Ti   -0.00000    2.74648   -1.14655
 69 O    -0.58438   -1.69410    1.05578
 70 O     0.58438   -1.69410    1.05578
 71 O     0.00000   -0.77019    0.34194
 72 N    -0.00000    0.11915    0.33489
 73 N     0.00000   -0.21078   -0.20357
 74 O     0.00000   -0.02885   -0.10748

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 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      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 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      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.204494   24.738752    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.325564   24.016943    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.121396   25.501955    ( 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  07:48:48  -2.59   +inf  -609.416008    4      1      
iter:   2  07:50:48  -3.45  -3.52  -609.412063    3      1      
iter:   3  07:52:47  -3.92  -3.62  -609.414174    3      1      
