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

User:   hao@node063.cluster
Date:   Sun Jan 23 05:52:57 2022
Arch:   x86_64
Pid:    61227
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: 140.37 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   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    2.352698   24.110115    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.290127   23.719038    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.498651   24.472395    ( 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  05:55:47  +0.74   +inf  -726.110282    4      1      
iter:   2  05:57:44  -0.12  -0.89  -686.792810    32     1      
iter:   3  05:59:45  +0.86  -0.94  -619.609280    4      1      
iter:   4  06:01:45  +0.23  -1.24  -611.481439    35     1      
iter:   5  06:03:46  -0.26  -1.34  -610.903290    33     1      
iter:   6  06:05:47  -0.18  -1.32  -632.089528    3      1      
iter:   7  06:07:47  -0.17  -1.20  -643.012377    37     1      
iter:   8  06:09:48  -0.55  -1.31  -615.862574    34     1      
iter:   9  06:11:49  -0.51  -1.40  -613.412460    5      1      
iter:  10  06:13:45  -1.01  -1.51  -614.093786    35     1      
iter:  11  06:15:45  -0.69  -1.58  -612.308259    37     1      
iter:  12  06:17:44  -1.01  -1.88  -610.586693    5      1      
iter:  13  06:19:44  -1.00  -2.01  -609.565709    32     1      
iter:  14  06:21:43  -1.37  -2.01  -609.459753    3      1      
iter:  15  06:23:42  -1.38  -2.02  -609.365301    4      1      
iter:  16  06:25:41  -1.55  -2.05  -609.400479    3      1      
iter:  17  06:27:42  -1.58  -2.08  -609.438910    30     1      
iter:  18  06:29:41  -1.68  -2.24  -609.395615    4      1      
iter:  19  06:31:39  -1.81  -2.35  -609.408684    3      1      
iter:  20  06:33:39  -2.21  -2.38  -609.448683    4      1      
iter:  21  06:35:38  -2.30  -2.49  -609.468109    3      1      
iter:  22  06:37:37  -2.48  -2.68  -609.418827    3      1      
iter:  23  06:39:36  -2.59  -2.72  -609.434545    3      1      
iter:  24  06:41:34  -2.66  -2.79  -609.433740    3      1      
iter:  25  06:43:33  -2.75  -3.00  -609.434530    3      1      
iter:  26  06:45:32  -2.87  -3.10  -609.440314    3      1      
iter:  27  06:47:31  -2.98  -3.22  -609.444530    2      1      
iter:  28  06:49:27  -3.08  -3.37  -609.446237    2      1      
iter:  29  06:51:22  -3.26  -3.45  -609.448192    3      1      
iter:  30  06:53:17  -3.38  -3.48  -609.450866    3      1      
iter:  31  06:55:13  -3.47  -3.57  -609.449031    3      1      
iter:  32  06:57:08  -3.58  -3.66  -609.451157    3      1      
iter:  33  06:59:04  -3.68  -3.80  -609.450936    2      1      
iter:  34  07:00:58  -3.78  -3.83  -609.452586    3      1      
iter:  35  07:02:53  -3.91  -3.87  -609.453466    2      1      
iter:  36  07:04:49  -3.99  -3.98  -609.451689    2      1      
iter:  37  07:06:43  -4.12  -4.05  -609.452898    2      1      
iter:  38  07:08:40  -4.23  -4.12  -609.453448    2      1      
iter:  39  07:10:37  -4.35  -4.15  -609.453982    2      1      
iter:  40  07:12:33  -4.47  -4.35  -609.453659    2      1      
iter:  41  07:14:29  -4.57  -4.62  -609.453509    2      1      
iter:  42  07:16:24  -4.68  -4.62  -609.453685    2      1      
iter:  43  07:18:18  -4.75  -4.64  -609.453791    2      1      
iter:  44  07:20:12  -4.90  -4.65  -609.454043    2      1      
iter:  45  07:22:08  -4.99  -4.79  -609.453772    2      1      
iter:  46  07:24:04  -5.18  -4.98  -609.453788    2      1      
iter:  47  07:26:01  -5.26  -5.00  -609.453873    2      1      
iter:  48  07:27:57  -5.36  -4.99  -609.453967    2      1      
iter:  49  07:29:51  -5.46  -4.98  -609.453975    2      1      
iter:  50  07:31:47  -5.61  -5.01  -609.454005    2      1      
iter:  51  07:33:45  -5.75  -5.07  -609.453921    2      1      
iter:  52  07:35:41  -5.81  -5.25  -609.453994    2      1      
iter:  53  07:37:29  -5.93  -5.45  -609.453982    2      1      
iter:  54  07:39:17  -6.06  -5.53  -609.453991    2      1      
iter:  55  07:41:03  -6.18  -5.55  -609.454007    2      1      
iter:  56  07:42:50  -6.27  -5.56  -609.453993    2      1      
iter:  57  07:44:36  -6.38  -5.63  -609.454003    2      1      
iter:  58  07:46:23  -6.51  -5.72  -609.453993    2      1      
iter:  59  07:48:09  -6.60  -5.86  -609.453998    2      1      
iter:  60  07:49:56  -6.72  -6.00  -609.454001    2      1      
iter:  61  07:51:41  -6.82  -6.11  -609.454002    2      1      
iter:  62  07:53:28  -6.90  -6.14  -609.454005    2      1      
iter:  63  07:55:14  -7.08  -6.22  -609.454000    2      1      
iter:  64  07:57:01  -7.15  -6.34  -609.454005    2      1      
iter:  65  07:58:48  -7.32  -6.48  -609.454004    1      1      
iter:  66  08:00:34  -7.39  -6.50  -609.454006    2      1      
iter:  67  08:02:20  -7.52  -6.60  -609.454005    1      1      

Converged after 67 iterations.

Dipole moment: (-53.283939, -25.191558, 1.260992) |e|*Ang

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

Kinetic:       +668.625877
Potential:     -815.372989
External:        +0.000000
XC:            -493.558108
Entropy (-ST):   -0.367504
Local:          +31.034967
--------------------------
Free energy:   -609.637757
Extrapolated:  -609.454005

Fermi level: -5.45901

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.77522    0.21320
  0   296     -5.56994    0.16711
  0   297     -5.49986    0.13349
  0   298     -5.22397    0.01934

  1   295     -5.80860    0.43136
  1   296     -5.56407    0.32928
  1   297     -5.49802    0.26502
  1   298     -5.26756    0.05710



Forces in eV/Ang:
  0 O    -0.00000    0.00543    2.17944
  1 Ti    0.00000   -0.04930   -3.48406
  2 Ti    0.00000   -0.00328    3.05859
  3 O    -2.46342    0.00278   -0.96530
  4 O     2.46342    0.00278   -0.96530
  5 O     0.00000   -0.00086    1.27420
  6 O    -0.00000    0.00671   -1.57759
  7 Ti    0.00000   -0.01142    1.95079
  8 Ti   -0.00000    0.01970   -1.15248
  9 O    -0.76909    0.06825    0.10020
 10 O     0.76909    0.06825    0.10020
 11 O     0.00000   -0.00968   -0.87404
 12 O    -0.00000    0.04124    0.17162
 13 Ti   -0.00000    0.44425    0.00647
 14 Ti    0.00000   -0.04494   -0.55503
 15 O    -0.13639   -0.06924    0.08261
 16 O     0.13639   -0.06924    0.08261
 17 O    -0.00000    0.18676   -1.34583
 18 O    -0.00000    0.16095    0.66738
 19 Ti   -0.00000    0.34827   -0.77672
 20 Ir    0.00000   -1.49327    0.13476
 21 O     0.20646   -0.83229    0.07789
 22 O    -0.20646   -0.83229    0.07789
 23 O    -0.00000    0.35607    0.24803
 24 O     0.00000   -0.00975    2.16980
 25 Ti   -0.00000    0.02163   -3.49715
 26 Ti   -0.00000    0.00413    3.05769
 27 O    -2.46048   -0.00092   -0.96360
 28 O     2.46048   -0.00092   -0.96360
 29 O     0.00000   -0.01593    1.19026
 30 O     0.00000   -0.00922   -1.57856
 31 Ti   -0.00000    0.02609    1.97369
 32 Ti   -0.00000    0.09964   -1.37644
 33 O    -0.82606   -0.04047    0.14328
 34 O     0.82606   -0.04047    0.14328
 35 O     0.00000   -0.01525   -0.85104
 36 O    -0.00000    0.06781    0.27750
 37 Ti    0.00000   -0.60843   -0.02125
 38 Ti    0.00000   -0.09661   -0.63845
 39 O    -0.13993    0.09024    0.06542
 40 O     0.13993    0.09024    0.06542
 41 O    -0.00000    0.19239    0.67834
 42 O    -0.00000    0.22908    0.75264
 43 Ti    0.00000   -0.75869   -0.96593
 44 Ti    0.00000   -0.74002   -2.88567
 45 O    -0.57128    2.14966    1.03256
 46 O     0.57128    2.14966    1.03256
 47 O    -0.00000    0.25106    0.85837
 48 O    -0.00000    0.00392    2.16414
 49 Ti   -0.00000    0.02807   -3.45267
 50 Ti    0.00000   -0.00044    3.06061
 51 O    -2.46466   -0.00197   -0.96526
 52 O     2.46466   -0.00197   -0.96526
 53 O    -0.00000    0.01548    1.11694
 54 O    -0.00000    0.00406   -1.57800
 55 Ti    0.00000   -0.01147    1.97459
 56 Ti    0.00000   -0.13062   -1.23017
 57 O    -0.79043   -0.04168    0.10036
 58 O     0.79043   -0.04168    0.10036
 59 O    -0.00000    0.04186   -0.85259
 60 O     0.00000   -0.09656    0.23410
 61 Ti   -0.00000    0.03147   -0.59282
 62 Ti   -0.00000    0.18156   -0.54010
 63 O     0.01192   -0.03284    0.10996
 64 O    -0.01192   -0.03284    0.10996
 65 O     0.00000   -0.25810    0.70729
 66 O     0.00000   -0.29875    0.55913
 67 Ti   -0.00000    0.46555   -0.93937
 68 Ti   -0.00000    2.78444   -1.16823
 69 O    -0.59066   -1.71241    1.03693
 70 O     0.59066   -1.71241    1.03693
 71 O     0.00000   -0.75630    0.35582
 72 N    -0.00000    0.48659    0.80875
 73 N     0.00000   -0.58897   -0.08058
 74 O    -0.00000    0.27739   -0.42110

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    2.358651   24.123359    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.283021   23.716330    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.499205   24.471555    ( 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  08:06:50  -2.47   +inf  -609.460563    3      1      
iter:   2  08:08:44  -2.64  -2.65  -609.584176    32     1      
iter:   3  08:10:40  -3.29  -2.88  -609.526903    4      1      
iter:   4  08:12:34  -3.26  -2.99  -609.458720    4      1      
iter:   5  08:14:30  -2.92  -3.41  -609.425588    4      1      
iter:   6  08:16:26  -3.39  -2.79  -609.474845    3      1      
iter:   7  08:18:22  -3.74  -3.33  -609.485261    3      1      
iter:   8  08:20:17  -3.96  -3.30  -609.487421    3      1      
iter:   9  08:22:13  -4.31  -3.29  -609.479640    3      1      
iter:  10  08:24:10  -4.02  -3.38  -609.449711    4      1      
iter:  11  08:26:07  -4.56  -3.83  -609.453297    3      1      
iter:  12  08:28:02  -4.43  -3.81  -609.447137    3      1      
iter:  13  08:29:58  -4.95  -3.92  -609.451872    3      1      
iter:  14  08:31:54  -5.04  -4.03  -609.448774    3      1      
iter:  15  08:33:49  -5.39  -4.11  -609.449625    3      1      
iter:  16  08:35:44  -5.78  -4.33  -609.449938    2      1      
iter:  17  08:37:39  -5.99  -4.40  -609.449668    2      1      
iter:  18  08:39:35  -6.14  -4.46  -609.449853    2      1      
iter:  19  08:41:31  -6.32  -4.58  -609.449758    2      1      
iter:  20  08:43:26  -6.60  -4.67  -609.449856    2      1      
iter:  21  08:45:22  -6.73  -4.85  -609.449736    2      1      
iter:  22  08:47:21  -6.95  -4.96  -609.449741    2      1      
iter:  23  08:49:15  -7.20  -5.28  -609.449766    2      1      
iter:  24  08:51:13  -7.35  -5.36  -609.449750    2      1      
iter:  25  08:53:08  -7.48  -5.42  -609.449768    2      1      

Converged after 25 iterations.

Dipole moment: (-53.284006, -25.177214, 1.249563) |e|*Ang

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

Kinetic:       +666.928027
Potential:     -814.000404
External:        +0.000000
XC:            -493.221799
Entropy (-ST):   -0.373961
Local:          +31.031388
--------------------------
Free energy:   -609.636748
Extrapolated:  -609.449768

Fermi level: -5.47046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.78575    0.21312
  0   296     -5.57832    0.16583
  0   297     -5.50815    0.13181
  0   298     -5.24492    0.02108

  1   295     -5.81922    0.43126
  1   296     -5.57309    0.32720
  1   297     -5.50656    0.26190
  1   298     -5.28953    0.06254



Forces in eV/Ang:
  0 O    -0.00000    0.00544    2.17916
  1 Ti    0.00000   -0.04930   -3.48211
  2 Ti    0.00000   -0.00328    3.05909
  3 O    -2.46327    0.00278   -0.96524
  4 O     2.46327    0.00278   -0.96524
  5 O     0.00000   -0.00087    1.27307
  6 O    -0.00000    0.00669   -1.57810
  7 Ti    0.00000   -0.01130    1.95224
  8 Ti   -0.00000    0.01977   -1.14967
  9 O    -0.76898    0.06814    0.10018
 10 O     0.76898    0.06814    0.10018
 11 O     0.00000   -0.00971   -0.87474
 12 O    -0.00000    0.04057    0.16875
 13 Ti   -0.00000    0.44422    0.00499
 14 Ti    0.00000   -0.04479   -0.55038
 15 O    -0.13489   -0.06859    0.08312
 16 O     0.13489   -0.06859    0.08312
 17 O    -0.00000    0.17841   -1.34303
 18 O    -0.00000    0.16019    0.66193
 19 Ti   -0.00000    0.35667   -0.76338
 20 Ir    0.00000   -1.46734    0.20166
 21 O     0.20261   -0.82921    0.07293
 22 O    -0.20261   -0.82921    0.07293
 23 O    -0.00000    0.35679    0.23280
 24 O     0.00000   -0.00976    2.16946
 25 Ti   -0.00000    0.02159   -3.49514
 26 Ti   -0.00000    0.00413    3.05817
 27 O    -2.46031   -0.00092   -0.96354
 28 O     2.46031   -0.00092   -0.96354
 29 O     0.00000   -0.01593    1.18908
 30 O     0.00000   -0.00916   -1.57900
 31 Ti   -0.00000    0.02601    1.97517
 32 Ti   -0.00000    0.09959   -1.37365
 33 O    -0.82595   -0.04041    0.14324
 34 O     0.82595   -0.04041    0.14324
 35 O     0.00000   -0.01530   -0.85151
 36 O    -0.00000    0.06735    0.27485
 37 Ti    0.00000   -0.60481   -0.01923
 38 Ti    0.00000   -0.09532   -0.63387
 39 O    -0.13845    0.08929    0.06584
 40 O     0.13845    0.08929    0.06584
 41 O    -0.00000    0.19188    0.67300
 42 O    -0.00000    0.22940    0.74835
 43 Ti    0.00000   -0.76940   -0.95470
 44 Ti    0.00000   -0.73122   -2.89109
 45 O    -0.57375    2.14305    1.02831
 46 O     0.57375    2.14305    1.02831
 47 O    -0.00000    0.25241    0.85886
 48 O    -0.00000    0.00392    2.16376
 49 Ti   -0.00000    0.02812   -3.45066
 50 Ti    0.00000   -0.00043    3.06108
 51 O    -2.46452   -0.00197   -0.96518
 52 O     2.46452   -0.00197   -0.96518
 53 O    -0.00000    0.01542    1.11599
 54 O    -0.00000    0.00402   -1.57842
 55 Ti    0.00000   -0.01151    1.97598
 56 Ti    0.00000   -0.13057   -1.22756
 57 O    -0.79029   -0.04168    0.10037
 58 O     0.79029   -0.04168    0.10037
 59 O    -0.00000    0.04193   -0.85298
 60 O     0.00000   -0.09691    0.23274
 61 Ti   -0.00000    0.02964   -0.58945
 62 Ti   -0.00000    0.17982   -0.53665
 63 O     0.01168   -0.03253    0.10992
 64 O    -0.01168   -0.03253    0.10992
 65 O     0.00000   -0.25659    0.70588
 66 O     0.00000   -0.29880    0.55534
 67 Ti   -0.00000    0.46856   -0.93384
 68 Ti   -0.00000    2.77945   -1.16126
 69 O    -0.59275   -1.71212    1.03656
 70 O     0.59275   -1.71212    1.03656
 71 O     0.00000   -0.75934    0.35079
 72 N     0.00000   -1.74274   -0.06469
 73 N    -0.00000    1.11878    0.54648
 74 O    -0.00000    0.85383   -0.20562

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    2.349500   24.132449    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.286860   23.718023    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.504823   24.471125    ( 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  09:08:01  -2.82   +inf  -609.488938    3      1      
iter:   2  09:09:56  -3.38  -3.35  -609.478035    3      1      
iter:   3  09:11:53  -3.45  -3.47  -609.469308    3      1      
iter:   4  09:13:48  -3.39  -3.62  -609.467761    3      1      
iter:   5  09:15:44  -4.25  -3.83  -609.465929    2      1      
iter:   6  09:17:39  -4.47  -3.91  -609.466862    3      1      
iter:   7  09:19:34  -4.27  -3.92  -609.464562    3      1      
iter:   8  09:21:29  -4.53  -4.10  -609.465369    2      1      
iter:   9  09:23:25  -5.15  -4.35  -609.465073    2      1      
iter:  10  09:25:20  -5.43  -4.53  -609.465587    2      1      
iter:  11  09:27:15  -5.75  -4.60  -609.465340    2      1      
iter:  12  09:29:10  -5.94  -4.77  -609.465651    2      1      
iter:  13  09:31:05  -6.33  -4.79  -609.465623    2      1      
iter:  14  09:33:00  -6.69  -4.87  -609.465676    2      1      
iter:  15  09:34:58  -6.74  -5.02  -609.465561    2      1      
iter:  16  09:36:54  -7.24  -5.14  -609.465550    2      1      
iter:  17  09:38:49  -7.19  -5.20  -609.465573    2      1      
iter:  18  09:40:44  -7.46  -5.43  -609.465536    2      1      

Converged after 18 iterations.

Dipole moment: (-53.284038, -25.182834, 1.236618) |e|*Ang

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

Kinetic:       +667.112957
Potential:     -814.199900
External:        +0.000000
XC:            -493.223761
Entropy (-ST):   -0.375128
Local:          +31.032732
--------------------------
Free energy:   -609.653100
Extrapolated:  -609.465536

Fermi level: -5.48278

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79764    0.21308
  0   296     -5.59011    0.16561
  0   297     -5.52007    0.13159
  0   298     -5.25927    0.02148

  1   295     -5.83113    0.43121
  1   296     -5.58473    0.32661
  1   297     -5.51863    0.26164
  1   298     -5.30412    0.06378



Forces in eV/Ang:
  0 O    -0.00000    0.00543    2.17898
  1 Ti    0.00000   -0.04936   -3.48247
  2 Ti    0.00000   -0.00328    3.05882
  3 O    -2.46284    0.00277   -0.96533
  4 O     2.46284    0.00277   -0.96533
  5 O     0.00000   -0.00089    1.27265
  6 O    -0.00000    0.00668   -1.57874
  7 Ti    0.00000   -0.01119    1.95204
  8 Ti   -0.00000    0.01985   -1.14990
  9 O    -0.76911    0.06818    0.09980
 10 O     0.76911    0.06818    0.09980
 11 O     0.00000   -0.00975   -0.87566
 12 O    -0.00000    0.04025    0.16804
 13 Ti   -0.00000    0.44198    0.00311
 14 Ti    0.00000   -0.04444   -0.54916
 15 O    -0.13408   -0.06846    0.08254
 16 O     0.13408   -0.06846    0.08254
 17 O    -0.00000    0.17980   -1.34687
 18 O    -0.00000    0.15890    0.65940
 19 Ti   -0.00000    0.35485   -0.76203
 20 Ir    0.00000   -1.46781    0.17861
 21 O     0.20177   -0.82597    0.07538
 22 O    -0.20177   -0.82597    0.07538
 23 O    -0.00000    0.35308    0.23415
 24 O     0.00000   -0.00975    2.16931
 25 Ti   -0.00000    0.02162   -3.49547
 26 Ti   -0.00000    0.00412    3.05788
 27 O    -2.45990   -0.00091   -0.96363
 28 O     2.45990   -0.00091   -0.96363
 29 O     0.00000   -0.01593    1.18861
 30 O     0.00000   -0.00916   -1.57964
 31 Ti   -0.00000    0.02600    1.97504
 32 Ti   -0.00000    0.09946   -1.37361
 33 O    -0.82607   -0.04049    0.14282
 34 O     0.82607   -0.04049    0.14282
 35 O     0.00000   -0.01533   -0.85260
 36 O    -0.00000    0.06713    0.27351
 37 Ti    0.00000   -0.60254   -0.01953
 38 Ti    0.00000   -0.09521   -0.63214
 39 O    -0.13793    0.08908    0.06520
 40 O     0.13793    0.08908    0.06520
 41 O    -0.00000    0.19157    0.67123
 42 O    -0.00000    0.22875    0.74535
 43 Ti    0.00000   -0.76189   -0.94908
 44 Ti    0.00000   -0.75402   -2.84181
 45 O    -0.57659    2.13690    1.02468
 46 O     0.57659    2.13690    1.02468
 47 O    -0.00000    0.25392    0.84784
 48 O    -0.00000    0.00392    2.16362
 49 Ti   -0.00000    0.02814   -3.45105
 50 Ti    0.00000   -0.00042    3.06077
 51 O    -2.46408   -0.00197   -0.96529
 52 O     2.46408   -0.00197   -0.96529
 53 O    -0.00000    0.01545    1.11558
 54 O    -0.00000    0.00403   -1.57905
 55 Ti    0.00000   -0.01160    1.97581
 56 Ti    0.00000   -0.13055   -1.22798
 57 O    -0.79042   -0.04163    0.09999
 58 O     0.79042   -0.04163    0.09999
 59 O    -0.00000    0.04202   -0.85390
 60 O     0.00000   -0.09614    0.23198
 61 Ti   -0.00000    0.02869   -0.58897
 62 Ti   -0.00000    0.17922   -0.53554
 63 O     0.01192   -0.03234    0.10921
 64 O    -0.01192   -0.03234    0.10921
 65 O     0.00000   -0.25567    0.70552
 66 O     0.00000   -0.29723    0.55332
 67 Ti   -0.00000    0.46219   -0.92797
 68 Ti   -0.00000    2.77365   -1.16070
 69 O    -0.59574   -1.71168    1.03311
 70 O     0.59574   -1.71168    1.03311
 71 O     0.00000   -0.75578    0.34924
 72 N     0.00000   -0.11791    0.36057
 73 N    -0.00000    0.18846    0.25239
 74 O    -0.00000    0.14750   -0.39970

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    2.343485   24.139882    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.292235   23.721066    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.506340   24.469495    ( 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  10:10:02  -3.02   +inf  -609.515455    3      1      
iter:   2  10:11:58  -3.62  -3.23  -609.481663    3      1      
iter:   3  10:13:54  -3.73  -3.47  -609.471447    3      1      
iter:   4  10:15:50  -3.84  -3.57  -609.470933    3      1      
iter:   5  10:17:44  -3.90  -3.75  -609.468667    3      1      
iter:   6  10:19:39  -4.45  -3.82  -609.461913    3      1      
iter:   7  10:21:34  -4.75  -3.79  -609.466874    3      1      
iter:   8  10:23:29  -5.03  -4.05  -609.465845    2      1      
iter:   9  10:25:24  -5.09  -4.08  -609.466216    3      1      
iter:  10  10:27:21  -5.14  -4.31  -609.465595    2      1      
iter:  11  10:29:16  -5.58  -4.35  -609.466186    2      1      
iter:  12  10:31:11  -5.78  -4.40  -609.466323    3      1      
iter:  13  10:33:07  -6.11  -4.76  -609.466171    2      1      
iter:  14  10:35:03  -6.41  -4.89  -609.466104    2      1      
iter:  15  10:36:58  -6.70  -4.94  -609.466096    2      1      
iter:  16  10:38:54  -6.76  -5.05  -609.466139    2      1      
iter:  17  10:40:51  -7.10  -5.23  -609.466113    2      1      
iter:  18  10:42:47  -7.37  -5.29  -609.466136    2      1      
iter:  19  10:44:42  -7.40  -5.37  -609.466147    2      1      

Converged after 19 iterations.

Dipole moment: (-53.284048, -25.184312, 1.232788) |e|*Ang

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

Kinetic:       +667.926080
Potential:     -814.862615
External:        +0.000000
XC:            -493.376601
Entropy (-ST):   -0.375036
Local:          +31.034507
--------------------------
Free energy:   -609.653664
Extrapolated:  -609.466147

Fermi level: -5.48622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80120    0.21309
  0   296     -5.59369    0.16567
  0   297     -5.52347    0.13157
  0   298     -5.26301    0.02154

  1   295     -5.83467    0.43122
  1   296     -5.58802    0.32649
  1   297     -5.52211    0.26168
  1   298     -5.30810    0.06407



Forces in eV/Ang:
  0 O    -0.00000    0.00543    2.17908
  1 Ti    0.00000   -0.04941   -3.48325
  2 Ti    0.00000   -0.00328    3.05815
  3 O    -2.46289    0.00277   -0.96541
  4 O     2.46289    0.00277   -0.96541
  5 O     0.00000   -0.00088    1.27253
  6 O    -0.00000    0.00667   -1.57857
  7 Ti    0.00000   -0.01125    1.95172
  8 Ti   -0.00000    0.01987   -1.15055
  9 O    -0.76922    0.06816    0.09975
 10 O     0.76922    0.06816    0.09975
 11 O     0.00000   -0.00980   -0.87551
 12 O    -0.00000    0.04005    0.16868
 13 Ti   -0.00000    0.44050    0.00243
 14 Ti    0.00000   -0.04398   -0.54891
 15 O    -0.13369   -0.06834    0.08264
 16 O     0.13369   -0.06834    0.08264
 17 O    -0.00000    0.18374   -1.34764
 18 O    -0.00000    0.15885    0.65948
 19 Ti   -0.00000    0.35333   -0.76137
 20 Ir    0.00000   -1.47539    0.16313
 21 O     0.19982   -0.82202    0.07949
 22 O    -0.19982   -0.82202    0.07949
 23 O    -0.00000    0.35212    0.23723
 24 O     0.00000   -0.00974    2.16947
 25 Ti   -0.00000    0.02168   -3.49625
 26 Ti   -0.00000    0.00414    3.05722
 27 O    -2.45994   -0.00091   -0.96372
 28 O     2.45994   -0.00091   -0.96372
 29 O     0.00000   -0.01592    1.18846
 30 O     0.00000   -0.00914   -1.57946
 31 Ti   -0.00000    0.02608    1.97473
 32 Ti   -0.00000    0.09945   -1.37402
 33 O    -0.82617   -0.04050    0.14275
 34 O     0.82617   -0.04050    0.14275
 35 O     0.00000   -0.01531   -0.85262
 36 O    -0.00000    0.06705    0.27336
 37 Ti    0.00000   -0.60152   -0.01913
 38 Ti    0.00000   -0.09533   -0.63146
 39 O    -0.13796    0.08891    0.06533
 40 O     0.13796    0.08891    0.06533
 41 O    -0.00000    0.19138    0.67062
 42 O    -0.00000    0.22825    0.74511
 43 Ti    0.00000   -0.75671   -0.94558
 44 Ti    0.00000   -0.76850   -2.81482
 45 O    -0.57882    2.13405    1.02630
 46 O     0.57882    2.13405    1.02630
 47 O    -0.00000    0.25363    0.84447
 48 O    -0.00000    0.00392    2.16375
 49 Ti   -0.00000    0.02811   -3.45181
 50 Ti    0.00000   -0.00045    3.06012
 51 O    -2.46412   -0.00197   -0.96536
 52 O     2.46412   -0.00197   -0.96536
 53 O    -0.00000    0.01546    1.11552
 54 O    -0.00000    0.00403   -1.57888
 55 Ti    0.00000   -0.01164    1.97547
 56 Ti    0.00000   -0.13060   -1.22880
 57 O    -0.79053   -0.04157    0.09991
 58 O     0.79053   -0.04157    0.09991
 59 O    -0.00000    0.04204   -0.85379
 60 O     0.00000   -0.09536    0.23234
 61 Ti   -0.00000    0.02812   -0.58816
 62 Ti   -0.00000    0.17881   -0.53526
 63 O     0.01194   -0.03218    0.10930
 64 O    -0.01194   -0.03218    0.10930
 65 O     0.00000   -0.25516    0.70584
 66 O     0.00000   -0.29668    0.55305
 67 Ti   -0.00000    0.45834   -0.92437
 68 Ti   -0.00000    2.77032   -1.15924
 69 O    -0.59634   -1.71120    1.03220
 70 O     0.59634   -1.71120    1.03220
 71 O     0.00000   -0.75374    0.34946
 72 N    -0.00000    1.02335    0.67351
 73 N     0.00000   -0.76524   -0.04831
 74 O     0.00000   -0.09646   -0.43201

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    2.348751   24.160856    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.288298   23.722113    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.505174   24.466884    ( 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  11:07:48  -2.54   +inf  -609.463684    3      1      
iter:   2  11:09:44  -2.96  -2.87  -609.529843    4      1      
iter:   3  11:11:40  -3.35  -3.05  -609.495788    4      1      
iter:   4  11:13:36  -2.93  -3.20  -609.445773    5      1      
iter:   5  11:15:32  -3.51  -2.85  -609.459645    4      1      
iter:   6  11:17:28  -3.72  -3.39  -609.482743    3      1      
iter:   7  11:19:23  -3.98  -3.47  -609.479759    3      1      
iter:   8  11:21:18  -4.19  -3.56  -609.472838    3      1      
iter:   9  11:23:12  -4.27  -3.74  -609.458507    3      1      
iter:  10  11:25:07  -4.56  -3.65  -609.472395    3      1      
iter:  11  11:27:04  -5.31  -3.99  -609.468700    3      1      
iter:  12  11:29:00  -5.25  -4.24  -609.465557    3      1      
iter:  13  11:30:56  -5.62  -4.28  -609.466762    3      1      
iter:  14  11:32:51  -6.06  -4.46  -609.467369    2      1      
iter:  15  11:34:46  -6.27  -4.61  -609.467128    2      1      
iter:  16  11:36:44  -6.55  -4.79  -609.467507    2      1      
iter:  17  11:38:41  -6.63  -4.88  -609.467479    2      1      
iter:  18  11:40:37  -6.89  -5.07  -609.467503    2      1      
iter:  19  11:42:33  -7.08  -5.12  -609.467461    2      1      
iter:  20  11:44:26  -7.31  -5.30  -609.467492    2      1      
iter:  21  11:46:21  -7.48  -5.35  -609.467452    2      1      

Converged after 21 iterations.

Dipole moment: (-53.284131, -25.161393, 1.215053) |e|*Ang

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

Kinetic:       +666.681202
Potential:     -813.845703
External:        +0.000000
XC:            -493.146018
Entropy (-ST):   -0.382633
Local:          +31.034383
--------------------------
Free energy:   -609.658768
Extrapolated:  -609.467452

Fermi level: -5.50366

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.81750    0.21299
  0   296     -5.60744    0.16410
  0   297     -5.53695    0.12944
  0   298     -5.29231    0.02395

  1   295     -5.85108    0.43109
  1   296     -5.60251    0.32391
  1   297     -5.53587    0.25771
  1   298     -5.33771    0.07104



Forces in eV/Ang:
  0 O    -0.00000    0.00542    2.17861
  1 Ti    0.00000   -0.04936   -3.48079
  2 Ti    0.00000   -0.00328    3.05888
  3 O    -2.46253    0.00276   -0.96544
  4 O     2.46253    0.00276   -0.96544
  5 O     0.00000   -0.00092    1.27137
  6 O    -0.00000    0.00665   -1.57967
  7 Ti    0.00000   -0.01098    1.95339
  8 Ti   -0.00000    0.02003   -1.14691
  9 O    -0.76914    0.06811    0.09955
 10 O     0.76914    0.06811    0.09955
 11 O     0.00000   -0.00982   -0.87704
 12 O    -0.00000    0.03921    0.16477
 13 Ti   -0.00000    0.43912   -0.00105
 14 Ti    0.00000   -0.04388   -0.54372
 15 O    -0.13167   -0.06740    0.08265
 16 O     0.13167   -0.06740    0.08265
 17 O    -0.00000    0.17486   -1.34480
 18 O    -0.00000    0.15785    0.65145
 19 Ti   -0.00000    0.36186   -0.74454
 20 Ir    0.00000   -1.45001    0.23675
 21 O     0.19262   -0.81470    0.07508
 22 O    -0.19262   -0.81470    0.07508
 23 O    -0.00000    0.35333    0.21644
 24 O     0.00000   -0.00974    2.16896
 25 Ti   -0.00000    0.02160   -3.49370
 26 Ti   -0.00000    0.00411    3.05789
 27 O    -2.45957   -0.00090   -0.96374
 28 O     2.45957   -0.00090   -0.96374
 29 O     0.00000   -0.01593    1.18724
 30 O     0.00000   -0.00911   -1.58050
 31 Ti   -0.00000    0.02592    1.97648
 32 Ti   -0.00000    0.09925   -1.37030
 33 O    -0.82610   -0.04052    0.14256
 34 O     0.82610   -0.04052    0.14256
 35 O     0.00000   -0.01544   -0.85389
 36 O    -0.00000    0.06618    0.26964
 37 Ti    0.00000   -0.59598   -0.01852
 38 Ti    0.00000   -0.09351   -0.62615
 39 O    -0.13593    0.08778    0.06527
 40 O     0.13593    0.08778    0.06527
 41 O    -0.00000    0.19053    0.66319
 42 O    -0.00000    0.22825    0.73824
 43 Ti    0.00000   -0.76840   -0.93083
 44 Ti    0.00000   -0.76326   -2.81050
 45 O    -0.58408    2.12457    1.02138
 46 O     0.58408    2.12457    1.02138
 47 O    -0.00000    0.25518    0.84258
 48 O    -0.00000    0.00392    2.16323
 49 Ti   -0.00000    0.02816   -3.44936
 50 Ti    0.00000   -0.00041    3.06077
 51 O    -2.46377   -0.00197   -0.96539
 52 O     2.46377   -0.00197   -0.96539
 53 O    -0.00000    0.01543    1.11454
 54 O    -0.00000    0.00401   -1.57989
 55 Ti    0.00000   -0.01175    1.97708
 56 Ti    0.00000   -0.13048   -1.22552
 57 O    -0.79040   -0.04157    0.09977
 58 O     0.79040   -0.04157    0.09977
 59 O    -0.00000    0.04221   -0.85497
 60 O     0.00000   -0.09534    0.23024
 61 Ti   -0.00000    0.02596   -0.58467
 62 Ti   -0.00000    0.17650   -0.53086
 63 O     0.01173   -0.03191    0.10871
 64 O    -0.01173   -0.03191    0.10871
 65 O     0.00000   -0.25331    0.70305
 66 O     0.00000   -0.29657    0.54702
 67 Ti   -0.00000    0.46204   -0.91620
 68 Ti   -0.00000    2.76351   -1.14933
 69 O    -0.59947   -1.71060    1.03095
 70 O     0.59947   -1.71060    1.03095
 71 O     0.00000   -0.75693    0.34158
 72 N     0.00000   -1.25815   -0.22665
 73 N    -0.00000    0.68762    0.52411
 74 O    -0.00000    0.71865   -0.15276

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    2.341572   24.183275    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.291282   23.727020    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.509370   24.465300    ( 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  12:12:14  -2.58   +inf  -609.466519    3      1      
iter:   2  12:14:09  -3.12  -3.51  -609.475845    3      1      
iter:   3  12:16:04  -3.41  -3.70  -609.470518    3      1      
iter:   4  12:18:02  -3.51  -3.77  -609.471641    3      1      
iter:   5  12:19:58  -4.14  -3.93  -609.473572    3      1      
iter:   6  12:21:54  -4.31  -3.95  -609.472336    2      1      
iter:   7  12:23:49  -4.35  -4.04  -609.472320    3      1      
iter:   8  12:25:46  -4.77  -4.19  -609.472573    3      1      
iter:   9  12:27:42  -5.12  -4.34  -609.471868    2      1      
iter:  10  12:29:39  -5.27  -4.45  -609.472223    2      1      
iter:  11  12:31:37  -5.62  -4.57  -609.471756    2      1      
iter:  12  12:33:32  -5.79  -4.73  -609.471927    2      1      
iter:  13  12:35:27  -5.97  -4.75  -609.471786    2      1      
iter:  14  12:37:20  -6.02  -4.84  -609.471951    2      1      
iter:  15  12:39:14  -6.45  -5.17  -609.471942    2      1      
iter:  16  12:41:09  -6.57  -5.27  -609.471933    2      1      
iter:  17  12:43:04  -6.67  -5.35  -609.471976    2      1      
iter:  18  12:44:57  -6.82  -5.48  -609.471959    2      1      
iter:  19  12:46:51  -7.21  -5.59  -609.471972    2      1      
iter:  20  12:48:46  -7.46  -5.69  -609.471952    2      1      

Converged after 20 iterations.

Dipole moment: (-53.284204, -25.151866, 1.186457) |e|*Ang

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

Kinetic:       +666.430194
Potential:     -813.679527
External:        +0.000000
XC:            -493.063831
Entropy (-ST):   -0.388332
Local:          +31.035377
--------------------------
Free energy:   -609.666118
Extrapolated:  -609.471952

Fermi level: -5.53118

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.84384    0.21288
  0   296     -5.63222    0.16291
  0   297     -5.56163    0.12790
  0   298     -5.32871    0.02592

  1   295     -5.87752    0.43095
  1   296     -5.62745    0.32163
  1   297     -5.56086    0.25496
  1   298     -5.37431    0.07662



Forces in eV/Ang:
  0 O    -0.00000    0.00540    2.17857
  1 Ti    0.00000   -0.04939   -3.47952
  2 Ti    0.00000   -0.00329    3.05883
  3 O    -2.46186    0.00275   -0.96546
  4 O     2.46186    0.00275   -0.96546
  5 O     0.00000   -0.00096    1.26979
  6 O    -0.00000    0.00661   -1.58072
  7 Ti    0.00000   -0.01083    1.95425
  8 Ti   -0.00000    0.02017   -1.14526
  9 O    -0.76923    0.06803    0.09915
 10 O     0.76923    0.06803    0.09915
 11 O     0.00000   -0.00990   -0.87850
 12 O    -0.00000    0.03824    0.16235
 13 Ti   -0.00000    0.43568   -0.00483
 14 Ti    0.00000   -0.04315   -0.53862
 15 O    -0.12938   -0.06663    0.08244
 16 O     0.12938   -0.06663    0.08244
 17 O    -0.00000    0.17290   -1.34445
 18 O    -0.00000    0.15615    0.64382
 19 Ti   -0.00000    0.36558   -0.73100
 20 Ir    0.00000   -1.44090    0.25690
 21 O     0.18610   -0.80477    0.07594
 22 O    -0.18610   -0.80477    0.07594
 23 O    -0.00000    0.35033    0.20528
 24 O     0.00000   -0.00973    2.16891
 25 Ti   -0.00000    0.02163   -3.49235
 26 Ti   -0.00000    0.00411    3.05782
 27 O    -2.45890   -0.00090   -0.96376
 28 O     2.45890   -0.00090   -0.96376
 29 O     0.00000   -0.01591    1.18558
 30 O     0.00000   -0.00905   -1.58148
 31 Ti   -0.00000    0.02589    1.97744
 32 Ti   -0.00000    0.09911   -1.36829
 33 O    -0.82619   -0.04055    0.14210
 34 O     0.82619   -0.04055    0.14210
 35 O     0.00000   -0.01550   -0.85540
 36 O    -0.00000    0.06544    0.26635
 37 Ti    0.00000   -0.59005   -0.01747
 38 Ti    0.00000   -0.09238   -0.62018
 39 O    -0.13418    0.08671    0.06501
 40 O     0.13418    0.08671    0.06501
 41 O    -0.00000    0.18970    0.65731
 42 O    -0.00000    0.22740    0.73097
 43 Ti    0.00000   -0.76636   -0.91331
 44 Ti    0.00000   -0.78873   -2.74756
 45 O    -0.59068    2.11235    1.01455
 46 O     0.59068    2.11235    1.01455
 47 O    -0.00000    0.25745    0.82859
 48 O    -0.00000    0.00393    2.16318
 49 Ti   -0.00000    0.02816   -3.44807
 50 Ti    0.00000   -0.00040    3.06069
 51 O    -2.46310   -0.00196   -0.96541
 52 O     2.46310   -0.00196   -0.96541
 53 O    -0.00000    0.01543    1.11317
 54 O    -0.00000    0.00398   -1.58086
 55 Ti    0.00000   -0.01187    1.97791
 56 Ti    0.00000   -0.13044   -1.22433
 57 O    -0.79047   -0.04147    0.09937
 58 O     0.79047   -0.04147    0.09937
 59 O    -0.00000    0.04237   -0.85616
 60 O     0.00000   -0.09429    0.22881
 61 Ti   -0.00000    0.02345   -0.58103
 62 Ti   -0.00000    0.17419   -0.52664
 63 O     0.01182   -0.03142    0.10802
 64 O    -0.01182   -0.03142    0.10802
 65 O     0.00000   -0.25102    0.70131
 66 O     0.00000   -0.29492    0.54096
 67 Ti   -0.00000    0.45591   -0.90306
 68 Ti   -0.00000    2.75244   -1.14124
 69 O    -0.60440   -1.70978    1.02671
 70 O     0.60440   -1.70978    1.02671
 71 O     0.00000   -0.75464    0.33451
 72 N     0.00000   -0.62164   -0.25835
 73 N    -0.00000    0.33458    0.45363
 74 O    -0.00000    0.45729   -0.16964

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    2.336775   24.204475    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.293061   23.731988    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.512376   24.464099    ( 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  13:15:29  -2.68   +inf  -609.453812    2      1      
iter:   2  13:17:24  -3.19  -3.40  -609.475484    3      1      
iter:   3  13:19:22  -3.51  -3.64  -609.467042    3      1      
iter:   4  13:21:18  -3.67  -3.81  -609.467321    3      1      
iter:   5  13:23:13  -4.10  -3.88  -609.471588    3      1      
iter:   6  13:25:08  -4.28  -3.90  -609.473079    2      1      
iter:   7  13:27:04  -4.47  -3.92  -609.469510    3      1      
iter:   8  13:28:59  -4.76  -4.12  -609.469840    2      1      
iter:   9  13:30:54  -4.97  -4.19  -609.469342    3      1      
iter:  10  13:32:49  -5.23  -4.44  -609.469290    2      1      
iter:  11  13:34:46  -5.49  -4.54  -609.469206    2      1      
iter:  12  13:36:44  -5.74  -4.72  -609.469193    2      1      
iter:  13  13:38:40  -5.87  -4.84  -609.469190    2      1      
iter:  14  13:40:34  -6.13  -4.95  -609.469360    2      1      
iter:  15  13:42:28  -6.35  -5.13  -609.469283    2      1      
iter:  16  13:44:22  -6.38  -5.20  -609.469327    2      1      
iter:  17  13:46:17  -6.56  -5.39  -609.469272    2      1      
iter:  18  13:48:12  -6.96  -5.51  -609.469306    2      1      
iter:  19  13:50:08  -7.15  -5.57  -609.469300    2      1      
iter:  20  13:52:04  -7.23  -5.70  -609.469295    2      1      
iter:  21  13:54:00  -7.52  -5.78  -609.469281    2      1      

Converged after 21 iterations.

Dipole moment: (-53.284297, -25.138915, 1.156709) |e|*Ang

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

Kinetic:       +665.998835
Potential:     -813.358891
External:        +0.000000
XC:            -492.950766
Entropy (-ST):   -0.394261
Local:          +31.038671
--------------------------
Free energy:   -609.666412
Extrapolated:  -609.469281

Fermi level: -5.55987

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.87121    0.21277
  0   296     -5.65797    0.16163
  0   297     -5.58730    0.12626
  0   298     -5.36646    0.02807

  1   295     -5.90499    0.43079
  1   296     -5.65343    0.31921
  1   297     -5.58681    0.25198
  1   298     -5.41195    0.08247



Forces in eV/Ang:
  0 O    -0.00000    0.00539    2.17834
  1 Ti    0.00000   -0.04938   -3.47805
  2 Ti    0.00000   -0.00328    3.05876
  3 O    -2.46133    0.00273   -0.96548
  4 O     2.46133    0.00273   -0.96548
  5 O     0.00000   -0.00100    1.26844
  6 O    -0.00000    0.00659   -1.58167
  7 Ti    0.00000   -0.01065    1.95540
  8 Ti   -0.00000    0.02032   -1.14309
  9 O    -0.76928    0.06795    0.09883
 10 O     0.76928    0.06795    0.09883
 11 O     0.00000   -0.00996   -0.87998
 12 O    -0.00000    0.03735    0.15972
 13 Ti   -0.00000    0.43247   -0.00859
 14 Ti    0.00000   -0.04270   -0.53302
 15 O    -0.12707   -0.06581    0.08239
 16 O     0.12707   -0.06581    0.08239
 17 O    -0.00000    0.17032   -1.34265
 18 O    -0.00000    0.15466    0.63597
 19 Ti   -0.00000    0.37011   -0.71566
 20 Ir    0.00000   -1.43002    0.28865
 21 O     0.17873   -0.79471    0.07579
 22 O    -0.17873   -0.79471    0.07579
 23 O    -0.00000    0.34838    0.19181
 24 O     0.00000   -0.00972    2.16868
 25 Ti   -0.00000    0.02163   -3.49079
 26 Ti   -0.00000    0.00410    3.05772
 27 O    -2.45837   -0.00089   -0.96378
 28 O     2.45837   -0.00089   -0.96378
 29 O     0.00000   -0.01590    1.18417
 30 O     0.00000   -0.00900   -1.58238
 31 Ti   -0.00000    0.02584    1.97867
 32 Ti   -0.00000    0.09895   -1.36586
 33 O    -0.82622   -0.04057    0.14174
 34 O     0.82622   -0.04057    0.14174
 35 O     0.00000   -0.01557   -0.85682
 36 O    -0.00000    0.06466    0.26308
 37 Ti    0.00000   -0.58408   -0.01688
 38 Ti    0.00000   -0.09105   -0.61403
 39 O    -0.13222    0.08566    0.06491
 40 O     0.13222    0.08566    0.06491
 41 O    -0.00000    0.18881    0.65135
 42 O    -0.00000    0.22652    0.72359
 43 Ti    0.00000   -0.76667   -0.89429
 44 Ti    0.00000   -0.81072   -2.69184
 45 O    -0.59726    2.10109    1.00781
 46 O     0.59726    2.10109    1.00781
 47 O    -0.00000    0.25944    0.81681
 48 O    -0.00000    0.00393    2.16294
 49 Ti   -0.00000    0.02815   -3.44657
 50 Ti    0.00000   -0.00040    3.06058
 51 O    -2.46257   -0.00196   -0.96543
 52 O     2.46257   -0.00196   -0.96543
 53 O    -0.00000    0.01541    1.11201
 54 O    -0.00000    0.00395   -1.58173
 55 Ti    0.00000   -0.01200    1.97902
 56 Ti    0.00000   -0.13039   -1.22262
 57 O    -0.79049   -0.04140    0.09908
 58 O     0.79049   -0.04140    0.09908
 59 O    -0.00000    0.04252   -0.85734
 60 O     0.00000   -0.09346    0.22735
 61 Ti   -0.00000    0.02130   -0.57740
 62 Ti   -0.00000    0.17194   -0.52189
 63 O     0.01199   -0.03100    0.10739
 64 O    -0.01199   -0.03100    0.10739
 65 O     0.00000   -0.24877    0.69955
 66 O     0.00000   -0.29347    0.53487
 67 Ti   -0.00000    0.45137   -0.88929
 68 Ti   -0.00000    2.74240   -1.13225
 69 O    -0.60910   -1.70919    1.02286
 70 O     0.60910   -1.70919    1.02286
 71 O     0.00000   -0.75324    0.32713
 72 N     0.00000   -0.41939   -0.40680
 73 N    -0.00000    0.26372    0.48784
 74 O    -0.00000    0.37442   -0.14703

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    2.332591   24.224096    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.294881   23.737614    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.515067   24.463349    ( 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  -2.75   +inf  -609.449761    3      1      
iter:   2  14:15:53  -3.27  -3.41  -609.470129    3      1      
iter:   3  14:17:52  -3.59  -3.67  -609.462026    3      1      
iter:   4  14:19:51  -3.75  -3.84  -609.462964    3      1      
iter:   5  14:21:48  -4.16  -3.93  -609.467165    3      1      
iter:   6  14:23:44  -4.37  -3.93  -609.467415    2      1      
iter:   7  14:25:45  -4.58  -3.98  -609.464453    3      1      
iter:   8  14:27:44  -4.85  -4.16  -609.464904    2      1      
iter:   9  14:29:43  -5.06  -4.25  -609.464539    3      1      
iter:  10  14:31:40  -5.34  -4.48  -609.464308    2      1      
iter:  11  14:33:38  -5.60  -4.59  -609.464292    2      1      
iter:  12  14:35:34  -5.87  -4.75  -609.464269    2      1      
iter:  13  14:37:29  -5.98  -4.87  -609.464436    2      1      
iter:  14  14:39:25  -6.30  -4.98  -609.464444    2      1      
iter:  15  14:41:22  -6.45  -5.20  -609.464451    2      1      
iter:  16  14:43:20  -6.62  -5.25  -609.464432    2      1      
iter:  17  14:45:19  -6.94  -5.47  -609.464413    2      1      
iter:  18  14:47:13  -7.08  -5.52  -609.464448    2      1      
iter:  19  14:49:06  -7.21  -5.63  -609.464418    2      1      
iter:  20  14:51:02  -7.28  -5.75  -609.464432    2      1      
iter:  21  14:52:56  -7.41  -5.84  -609.464421    2      1      

Converged after 21 iterations.

Dipole moment: (-53.284385, -25.126010, 1.127194) |e|*Ang

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

Kinetic:       +665.606237
Potential:     -813.067755
External:        +0.000000
XC:            -492.845880
Entropy (-ST):   -0.399581
Local:          +31.042767
--------------------------
Free energy:   -609.664211
Extrapolated:  -609.464421

Fermi level: -5.58836

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.89843    0.21265
  0   296     -5.68379    0.16044
  0   297     -5.61305    0.12476
  0   298     -5.40297    0.03009

  1   295     -5.93231    0.43063
  1   296     -5.67944    0.31696
  1   297     -5.61279    0.24923
  1   298     -5.44821    0.08781



Forces in eV/Ang:
  0 O    -0.00000    0.00537    2.17809
  1 Ti    0.00000   -0.04936   -3.47676
  2 Ti    0.00000   -0.00328    3.05843
  3 O    -2.46079    0.00272   -0.96556
  4 O     2.46079    0.00272   -0.96556
  5 O     0.00000   -0.00104    1.26714
  6 O    -0.00000    0.00656   -1.58256
  7 Ti    0.00000   -0.01047    1.95644
  8 Ti   -0.00000    0.02046   -1.14111
  9 O    -0.76936    0.06787    0.09853
 10 O     0.76936    0.06787    0.09853
 11 O     0.00000   -0.01002   -0.88138
 12 O    -0.00000    0.03654    0.15740
 13 Ti   -0.00000    0.42947   -0.01211
 14 Ti    0.00000   -0.04226   -0.52760
 15 O    -0.12487   -0.06502    0.08230
 16 O     0.12487   -0.06502    0.08230
 17 O    -0.00000    0.16821   -1.34003
 18 O    -0.00000    0.15315    0.62814
 19 Ti   -0.00000    0.37453   -0.70052
 20 Ir    0.00000   -1.42130    0.31791
 21 O     0.17138   -0.78491    0.07597
 22 O    -0.17138   -0.78491    0.07597
 23 O    -0.00000    0.34650    0.17873
 24 O     0.00000   -0.00971    2.16841
 25 Ti   -0.00000    0.02164   -3.48943
 26 Ti   -0.00000    0.00409    3.05736
 27 O    -2.45783   -0.00088   -0.96386
 28 O     2.45783   -0.00088   -0.96386
 29 O     0.00000   -0.01588    1.18281
 30 O     0.00000   -0.00894   -1.58321
 31 Ti   -0.00000    0.02577    1.97979
 32 Ti   -0.00000    0.09879   -1.36366
 33 O    -0.82629   -0.04059    0.14141
 34 O     0.82629   -0.04059    0.14141
 35 O     0.00000   -0.01564   -0.85819
 36 O    -0.00000    0.06386    0.26019
 37 Ti    0.00000   -0.57852   -0.01646
 38 Ti    0.00000   -0.08986   -0.60805
 39 O    -0.13031    0.08467    0.06474
 40 O     0.13031    0.08467    0.06474
 41 O    -0.00000    0.18798    0.64588
 42 O    -0.00000    0.22574    0.71622
 43 Ti    0.00000   -0.76702   -0.87589
 44 Ti    0.00000   -0.83193   -2.63796
 45 O    -0.60344    2.09065    1.00088
 46 O     0.60344    2.09065    1.00088
 47 O    -0.00000    0.26148    0.80511
 48 O    -0.00000    0.00393    2.16267
 49 Ti   -0.00000    0.02813   -3.44528
 50 Ti    0.00000   -0.00039    3.06021
 51 O    -2.46203   -0.00196   -0.96551
 52 O     2.46203   -0.00196   -0.96551
 53 O    -0.00000    0.01540    1.11089
 54 O    -0.00000    0.00393   -1.58255
 55 Ti    0.00000   -0.01212    1.97999
 56 Ti    0.00000   -0.13032   -1.22109
 57 O    -0.79053   -0.04134    0.09880
 58 O     0.79053   -0.04134    0.09880
 59 O    -0.00000    0.04266   -0.85847
 60 O     0.00000   -0.09262    0.22607
 61 Ti   -0.00000    0.01932   -0.57401
 62 Ti   -0.00000    0.16987   -0.51730
 63 O     0.01218   -0.03061    0.10680
 64 O    -0.01218   -0.03061    0.10680
 65 O     0.00000   -0.24669    0.69763
 66 O     0.00000   -0.29215    0.52868
 67 Ti   -0.00000    0.44695   -0.87575
 68 Ti   -0.00000    2.73332   -1.12303
 69 O    -0.61364   -1.70852    1.01951
 70 O     0.61364   -1.70852    1.01951
 71 O     0.00000   -0.75186    0.31994
 72 N     0.00000   -0.28251   -0.44407
 73 N    -0.00000    0.16109    0.52129
 74 O    -0.00000    0.30937   -0.12530

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    2.330037   24.234725    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.294390   23.745150    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.516618   24.464520    ( 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  15:10:06  -3.28   +inf  -609.454493    3      1      
iter:   2  15:12:02  -3.90  -3.68  -609.466746    3      1      
iter:   3  15:13:58  -4.23  -3.89  -609.462509    3      1      
iter:   4  15:15:55  -4.25  -4.09  -609.463103    3      1      
iter:   5  15:17:51  -4.76  -4.19  -609.464732    3      1      
iter:   6  15:19:48  -4.92  -4.20  -609.464618    2      1      
iter:   7  15:21:46  -5.07  -4.27  -609.463430    2      1      
iter:   8  15:23:42  -5.38  -4.45  -609.463753    2      1      
iter:   9  15:25:37  -5.58  -4.54  -609.463588    2      1      
iter:  10  15:27:33  -5.92  -4.73  -609.463480    2      1      
iter:  11  15:29:29  -6.23  -4.99  -609.463520    2      1      
iter:  12  15:31:25  -6.49  -5.09  -609.463493    2      1      
iter:  13  15:33:21  -6.73  -5.15  -609.463562    2      1      
iter:  14  15:35:17  -6.92  -5.21  -609.463469    2      1      
iter:  15  15:37:13  -7.32  -5.29  -609.463513    2      1      
iter:  16  15:39:09  -7.47  -5.48  -609.463528    2      1      

Converged after 16 iterations.

Dipole moment: (-53.284397, -25.123169, 1.115661) |e|*Ang

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

Kinetic:       +665.431580
Potential:     -812.947696
External:        +0.000000
XC:            -492.790044
Entropy (-ST):   -0.401163
Local:          +31.043214
--------------------------
Free energy:   -609.664109
Extrapolated:  -609.463528

Fermi level: -5.59944

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.90910    0.21261
  0   296     -5.69402    0.16006
  0   297     -5.62331    0.12431
  0   298     -5.41646    0.03072

  1   295     -5.94301    0.43058
  1   296     -5.68976    0.31627
  1   297     -5.62312    0.24841
  1   298     -5.46156    0.08943



Forces in eV/Ang:
  0 O    -0.00000    0.00537    2.17803
  1 Ti    0.00000   -0.04936   -3.47647
  2 Ti    0.00000   -0.00328    3.05818
  3 O    -2.46069    0.00272   -0.96561
  4 O     2.46069    0.00272   -0.96561
  5 O     0.00000   -0.00105    1.26687
  6 O    -0.00000    0.00656   -1.58283
  7 Ti    0.00000   -0.01045    1.95674
  8 Ti   -0.00000    0.02050   -1.14074
  9 O    -0.76943    0.06786    0.09847
 10 O     0.76943    0.06786    0.09847
 11 O     0.00000   -0.01004   -0.88180
 12 O    -0.00000    0.03630    0.15723
 13 Ti   -0.00000    0.42746   -0.01374
 14 Ti    0.00000   -0.04220   -0.52567
 15 O    -0.12401   -0.06472    0.08228
 16 O     0.12401   -0.06472    0.08228
 17 O    -0.00000    0.16690   -1.33618
 18 O    -0.00000    0.15255    0.62518
 19 Ti   -0.00000    0.37591   -0.69534
 20 Ir    0.00000   -1.41624    0.31658
 21 O     0.16809   -0.78024    0.07720
 22 O    -0.16809   -0.78024    0.07720
 23 O    -0.00000    0.34501    0.17337
 24 O     0.00000   -0.00970    2.16834
 25 Ti   -0.00000    0.02165   -3.48912
 26 Ti   -0.00000    0.00409    3.05711
 27 O    -2.45773   -0.00088   -0.96391
 28 O     2.45773   -0.00088   -0.96391
 29 O     0.00000   -0.01588    1.18251
 30 O     0.00000   -0.00893   -1.58347
 31 Ti   -0.00000    0.02579    1.98011
 32 Ti   -0.00000    0.09876   -1.36316
 33 O    -0.82636   -0.04060    0.14133
 34 O     0.82636   -0.04060    0.14133
 35 O     0.00000   -0.01567   -0.85859
 36 O    -0.00000    0.06348    0.25960
 37 Ti    0.00000   -0.57578   -0.01715
 38 Ti    0.00000   -0.08940   -0.60603
 39 O    -0.12953    0.08432    0.06471
 40 O     0.12953    0.08432    0.06471
 41 O    -0.00000    0.18743    0.64435
 42 O    -0.00000    0.22528    0.71336
 43 Ti    0.00000   -0.76660   -0.86973
 44 Ti    0.00000   -0.84236   -2.61450
 45 O    -0.60576    2.08548    0.99677
 46 O     0.60576    2.08548    0.99677
 47 O    -0.00000    0.26292    0.79919
 48 O    -0.00000    0.00394    2.16260
 49 Ti   -0.00000    0.02812   -3.44497
 50 Ti    0.00000   -0.00039    3.05996
 51 O    -2.46193   -0.00196   -0.96556
 52 O     2.46193   -0.00196   -0.96556
 53 O    -0.00000    0.01540    1.11064
 54 O    -0.00000    0.00392   -1.58280
 55 Ti    0.00000   -0.01216    1.98029
 56 Ti    0.00000   -0.13032   -1.22076
 57 O    -0.79060   -0.04131    0.09875
 58 O     0.79060   -0.04131    0.09875
 59 O    -0.00000    0.04271   -0.85880
 60 O     0.00000   -0.09218    0.22584
 61 Ti   -0.00000    0.01891   -0.57312
 62 Ti   -0.00000    0.16917   -0.51572
 63 O     0.01231   -0.03048    0.10657
 64 O    -0.01231   -0.03048    0.10657
 65 O     0.00000   -0.24578    0.69705
 66 O     0.00000   -0.29150    0.52630
 67 Ti   -0.00000    0.44490   -0.87063
 68 Ti   -0.00000    2.72942   -1.11996
 69 O    -0.61559   -1.70805    1.01785
 70 O     0.61559   -1.70805    1.01785
 71 O     0.00000   -0.75102    0.31681
 72 N     0.00000   -0.08272   -0.40872
 73 N    -0.00000    0.06019    0.47942
 74 O    -0.00000    0.19829   -0.13847

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    2.326541   24.248630    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.295367   23.752230    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.518578   24.465259    ( 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  -3.07   +inf  -609.451552    3      1      
iter:   2  16:16:37  -3.63  -3.63  -609.462271    3      1      
iter:   3  16:18:33  -3.93  -3.85  -609.457905    3      1      
iter:   4  16:20:27  -4.01  -3.98  -609.459312    3      1      
iter:   5  16:22:22  -4.58  -4.12  -609.460565    3      1      
iter:   6  16:24:17  -4.73  -4.13  -609.459848    2      1      
iter:   7  16:26:12  -4.84  -4.24  -609.459279    2      1      
iter:   8  16:28:08  -5.12  -4.35  -609.459806    3      1      
iter:   9  16:30:03  -5.40  -4.54  -609.459335    2      1      
iter:  10  16:31:59  -5.78  -4.65  -609.459658    2      1      
iter:  11  16:33:56  -6.02  -4.76  -609.459351    2      1      
iter:  12  16:35:50  -6.36  -4.89  -609.459461    2      1      
iter:  13  16:37:46  -6.56  -4.98  -609.459392    2      1      
iter:  14  16:39:43  -6.86  -5.05  -609.459303    2      1      
iter:  15  16:41:38  -6.95  -5.14  -609.459470    2      1      
iter:  16  16:43:32  -7.09  -5.38  -609.459376    2      1      
iter:  17  16:45:24  -7.32  -5.44  -609.459413    2      1      
iter:  18  16:47:18  -7.40  -5.54  -609.459392    2      1      

Converged after 18 iterations.

Dipole moment: (-53.284453, -25.116725, 1.096666) |e|*Ang

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

Kinetic:       +665.243629
Potential:     -812.813955
External:        +0.000000
XC:            -492.730092
Entropy (-ST):   -0.403950
Local:          +31.043002
--------------------------
Free energy:   -609.661367
Extrapolated:  -609.459392

Fermi level: -5.61771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.92660    0.21254
  0   296     -5.71088    0.15943
  0   297     -5.64018    0.12354
  0   298     -5.43880    0.03182

  1   295     -5.96056    0.43048
  1   296     -5.70666    0.31501
  1   297     -5.64010    0.24699
  1   298     -5.48377    0.09227



Forces in eV/Ang:
  0 O    -0.00000    0.00536    2.17799
  1 Ti    0.00000   -0.04935   -3.47591
  2 Ti    0.00000   -0.00328    3.05792
  3 O    -2.46034    0.00271   -0.96553
  4 O     2.46034    0.00271   -0.96553
  5 O     0.00000   -0.00107    1.26645
  6 O    -0.00000    0.00654   -1.58317
  7 Ti    0.00000   -0.01033    1.95717
  8 Ti   -0.00000    0.02059   -1.13997
  9 O    -0.76948    0.06784    0.09835
 10 O     0.76948    0.06784    0.09835
 11 O     0.00000   -0.01007   -0.88260
 12 O    -0.00000    0.03586    0.15638
 13 Ti   -0.00000    0.42498   -0.01624
 14 Ti    0.00000   -0.04187   -0.52245
 15 O    -0.12258   -0.06424    0.08212
 16 O     0.12258   -0.06424    0.08212
 17 O    -0.00000    0.16610   -1.33327
 18 O    -0.00000    0.15158    0.62034
 19 Ti   -0.00000    0.37837   -0.68583
 20 Ir    0.00000   -1.41094    0.32958
 21 O     0.16321   -0.77335    0.07888
 22 O    -0.16321   -0.77335    0.07888
 23 O    -0.00000    0.34374    0.16582
 24 O     0.00000   -0.00970    2.16830
 25 Ti   -0.00000    0.02166   -3.48851
 26 Ti   -0.00000    0.00408    3.05683
 27 O    -2.45738   -0.00088   -0.96383
 28 O     2.45738   -0.00088   -0.96383
 29 O     0.00000   -0.01588    1.18200
 30 O     0.00000   -0.00891   -1.58376
 31 Ti   -0.00000    0.02575    1.98061
 32 Ti   -0.00000    0.09865   -1.36222
 33 O    -0.82642   -0.04063    0.14120
 34 O     0.82642   -0.04063    0.14120
 35 O     0.00000   -0.01573   -0.85941
 36 O    -0.00000    0.06287    0.25823
 37 Ti    0.00000   -0.57190   -0.01749
 38 Ti    0.00000   -0.08872   -0.60238
 39 O    -0.12828    0.08373    0.06450
 40 O     0.12828    0.08373    0.06450
 41 O    -0.00000    0.18683    0.64147
 42 O    -0.00000    0.22473    0.70888
 43 Ti    0.00000   -0.76591   -0.85752
 44 Ti    0.00000   -0.85911   -2.57724
 45 O    -0.61007    2.07861    0.99334
 46 O     0.61007    2.07861    0.99334
 47 O    -0.00000    0.26417    0.79128
 48 O    -0.00000    0.00394    2.16255
 49 Ti   -0.00000    0.02810   -3.44439
 50 Ti    0.00000   -0.00038    3.05967
 51 O    -2.46159   -0.00195   -0.96549
 52 O     2.46159   -0.00195   -0.96549
 53 O    -0.00000    0.01540    1.11027
 54 O    -0.00000    0.00392   -1.58309
 55 Ti    0.00000   -0.01224    1.98071
 56 Ti    0.00000   -0.13029   -1.22023
 57 O    -0.79065   -0.04127    0.09865
 58 O     0.79065   -0.04127    0.09865
 59 O    -0.00000    0.04281   -0.85949
 60 O     0.00000   -0.09145    0.22534
 61 Ti   -0.00000    0.01774   -0.57118
 62 Ti   -0.00000    0.16789   -0.51294
 63 O     0.01256   -0.03026    0.10614
 64 O    -0.01256   -0.03026    0.10614
 65 O     0.00000   -0.24451    0.69588
 66 O     0.00000   -0.29063    0.52250
 67 Ti   -0.00000    0.44146   -0.86178
 68 Ti   -0.00000    2.72348   -1.11428
 69 O    -0.61840   -1.70765    1.01561
 70 O     0.61840   -1.70765    1.01561
 71 O     0.00000   -0.74981    0.31265
 72 N    -0.00000    0.15742   -0.43384
 73 N     0.00000   -0.10858    0.40503
 74 O    -0.00000    0.09092   -0.13941

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    2.323591   24.260161    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.295833   23.759820    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.519946   24.466449    ( 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  17:05:38  -3.22   +inf  -609.452203    3      1      
iter:   2  17:07:32  -3.83  -3.81  -609.457800    2      1      
iter:   3  17:09:28  -4.13  -3.99  -609.455259    3      1      
iter:   4  17:11:24  -4.17  -4.09  -609.456353    3      1      
iter:   5  17:13:21  -4.80  -4.23  -609.456848    3      1      
iter:   6  17:15:17  -4.94  -4.26  -609.456050    2      1      
iter:   7  17:17:11  -5.03  -4.38  -609.456098    2      1      
iter:   8  17:19:08  -5.33  -4.49  -609.456465    3      1      
iter:   9  17:21:03  -5.73  -4.68  -609.455999    2      1      
iter:  10  17:22:59  -5.99  -4.80  -609.456316    2      1      
iter:  11  17:24:54  -6.32  -4.85  -609.456085    2      1      
iter:  12  17:26:50  -6.51  -5.03  -609.456226    2      1      
iter:  13  17:28:48  -6.88  -5.14  -609.456160    2      1      
iter:  14  17:30:43  -6.98  -5.22  -609.456202    2      1      
iter:  15  17:32:37  -7.06  -5.35  -609.456163    2      1      
iter:  16  17:34:30  -7.65  -5.51  -609.456154    2      1      

Converged after 16 iterations.

Dipole moment: (-53.284492, -25.112970, 1.083538) |e|*Ang

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

Kinetic:       +665.158658
Potential:     -812.761177
External:        +0.000000
XC:            -492.693632
Entropy (-ST):   -0.405708
Local:          +31.042852
--------------------------
Free energy:   -609.659008
Extrapolated:  -609.456154

Fermi level: -5.63027

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.93869    0.21250
  0   296     -5.72253    0.15902
  0   297     -5.65182    0.12304
  0   298     -5.45393    0.03253

  1   295     -5.97269    0.43042
  1   296     -5.71831    0.31419
  1   297     -5.65182    0.24608
  1   298     -5.49882    0.09411



Forces in eV/Ang:
  0 O    -0.00000    0.00535    2.17799
  1 Ti    0.00000   -0.04934   -3.47560
  2 Ti    0.00000   -0.00328    3.05777
  3 O    -2.46014    0.00271   -0.96552
  4 O     2.46014    0.00271   -0.96552
  5 O     0.00000   -0.00108    1.26606
  6 O    -0.00000    0.00653   -1.58349
  7 Ti    0.00000   -0.01029    1.95752
  8 Ti   -0.00000    0.02064   -1.13955
  9 O    -0.76955    0.06781    0.09829
 10 O     0.76955    0.06781    0.09829
 11 O     0.00000   -0.01010   -0.88309
 12 O    -0.00000    0.03557    0.15612
 13 Ti   -0.00000    0.42288   -0.01793
 14 Ti    0.00000   -0.04177   -0.52022
 15 O    -0.12156   -0.06391    0.08214
 16 O     0.12156   -0.06391    0.08214
 17 O    -0.00000    0.16554   -1.32972
 18 O    -0.00000    0.15084    0.61705
 19 Ti   -0.00000    0.37983   -0.68004
 20 Ir    0.00000   -1.40720    0.33123
 21 O     0.15931   -0.76779    0.08067
 22 O    -0.15931   -0.76779    0.08067
 23 O    -0.00000    0.34245    0.16051
 24 O     0.00000   -0.00969    2.16829
 25 Ti   -0.00000    0.02167   -3.48818
 26 Ti   -0.00000    0.00408    3.05666
 27 O    -2.45718   -0.00087   -0.96382
 28 O     2.45718   -0.00087   -0.96382
 29 O     0.00000   -0.01587    1.18158
 30 O     0.00000   -0.00889   -1.58407
 31 Ti   -0.00000    0.02575    1.98098
 32 Ti   -0.00000    0.09861   -1.36163
 33 O    -0.82647   -0.04064    0.14112
 34 O     0.82647   -0.04064    0.14112
 35 O     0.00000   -0.01575   -0.85989
 36 O    -0.00000    0.06248    0.25745
 37 Ti    0.00000   -0.56905   -0.01796
 38 Ti    0.00000   -0.08822   -0.60001
 39 O    -0.12741    0.08331    0.06446
 40 O     0.12741    0.08331    0.06446
 41 O    -0.00000    0.18632    0.63965
 42 O    -0.00000    0.22431    0.70564
 43 Ti    0.00000   -0.76525   -0.84983
 44 Ti    0.00000   -0.87198   -2.55044
 45 O    -0.61328    2.07306    0.99077
 46 O     0.61328    2.07306    0.99077
 47 O    -0.00000    0.26519    0.78519
 48 O    -0.00000    0.00394    2.16255
 49 Ti   -0.00000    0.02808   -3.44407
 50 Ti    0.00000   -0.00038    3.05950
 51 O    -2.46138   -0.00195   -0.96548
 52 O     2.46138   -0.00195   -0.96548
 53 O    -0.00000    0.01540    1.10992
 54 O    -0.00000    0.00390   -1.58339
 55 Ti    0.00000   -0.01228    1.98105
 56 Ti    0.00000   -0.13029   -1.21990
 57 O    -0.79070   -0.04124    0.09859
 58 O     0.79070   -0.04124    0.09859
 59 O    -0.00000    0.04286   -0.85987
 60 O     0.00000   -0.09093    0.22510
 61 Ti   -0.00000    0.01716   -0.57000
 62 Ti   -0.00000    0.16710   -0.51105
 63 O     0.01274   -0.03009    0.10589
 64 O    -0.01274   -0.03009    0.10589
 65 O     0.00000   -0.24352    0.69537
 66 O     0.00000   -0.28988    0.51991
 67 Ti   -0.00000    0.43906   -0.85605
 68 Ti   -0.00000    2.71927   -1.11090
 69 O    -0.62052   -1.70722    1.01377
 70 O     0.62052   -1.70722    1.01377
 71 O     0.00000   -0.74870    0.30932
 72 N    -0.00000    0.40936   -0.33921
 73 N     0.00000   -0.27932    0.40114
 74 O     0.00000    0.00025   -0.14024

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    2.321920   24.271219    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.294995   23.769251    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.520759   24.468369    ( 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  17:59:47  -3.27   +inf  -609.447349    3      1      
iter:   2  18:01:42  -3.97  -3.82  -609.456843    3      1      
iter:   3  18:03:37  -4.36  -3.98  -609.454085    3      1      
iter:   4  18:05:32  -4.43  -4.15  -609.454316    3      1      
iter:   5  18:07:26  -4.73  -4.27  -609.455612    3      1      
iter:   6  18:09:29  -5.01  -4.30  -609.455014    2      1      
iter:   7  18:11:25  -5.29  -4.41  -609.454310    2      1      
iter:   8  18:13:19  -5.54  -4.55  -609.454604    2      1      
iter:   9  18:15:15  -5.79  -4.69  -609.454457    2      1      
iter:  10  18:17:10  -6.12  -4.81  -609.454353    2      1      
iter:  11  18:19:05  -6.46  -5.06  -609.454404    2      1      
iter:  12  18:20:58  -6.66  -5.12  -609.454413    2      1      
iter:  13  18:22:53  -6.99  -5.34  -609.454464    2      1      
iter:  14  18:24:50  -7.10  -5.44  -609.454405    2      1      
iter:  15  18:26:45  -7.50  -5.53  -609.454454    2      1      

Converged after 15 iterations.

Dipole moment: (-53.284515, -25.110021, 1.074678) |e|*Ang

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

Kinetic:       +665.015086
Potential:     -812.657869
External:        +0.000000
XC:            -492.651074
Entropy (-ST):   -0.406632
Local:          +31.042718
--------------------------
Free energy:   -609.657770
Extrapolated:  -609.454454

Fermi level: -5.63860

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.94687    0.21248
  0   296     -5.73027    0.15875
  0   297     -5.65963    0.12275
  0   298     -5.46379    0.03295

  1   295     -5.98089    0.43041
  1   296     -5.72616    0.31373
  1   297     -5.65966    0.24553
  1   298     -5.50852    0.09512



Forces in eV/Ang:
  0 O    -0.00000    0.00536    2.17809
  1 Ti    0.00000   -0.04934   -3.47531
  2 Ti    0.00000   -0.00328    3.05761
  3 O    -2.46010    0.00271   -0.96546
  4 O     2.46010    0.00271   -0.96546
  5 O     0.00000   -0.00109    1.26609
  6 O    -0.00000    0.00653   -1.58357
  7 Ti    0.00000   -0.01027    1.95783
  8 Ti   -0.00000    0.02067   -1.13937
  9 O    -0.76962    0.06780    0.09832
 10 O     0.76962    0.06780    0.09832
 11 O     0.00000   -0.01011   -0.88334
 12 O    -0.00000    0.03543    0.15646
 13 Ti   -0.00000    0.42095   -0.01937
 14 Ti    0.00000   -0.04169   -0.51876
 15 O    -0.12086   -0.06368    0.08211
 16 O     0.12086   -0.06368    0.08211
 17 O    -0.00000    0.16397   -1.32542
 18 O    -0.00000    0.15044    0.61454
 19 Ti   -0.00000    0.38130   -0.67508
 20 Ir    0.00000   -1.40065    0.33151
 21 O     0.15600   -0.76304    0.08329
 22 O    -0.15600   -0.76304    0.08329
 23 O    -0.00000    0.34187    0.15616
 24 O     0.00000   -0.00970    2.16838
 25 Ti   -0.00000    0.02167   -3.48788
 26 Ti   -0.00000    0.00408    3.05650
 27 O    -2.45714   -0.00087   -0.96376
 28 O     2.45714   -0.00087   -0.96376
 29 O     0.00000   -0.01587    1.18158
 30 O     0.00000   -0.00888   -1.58414
 31 Ti   -0.00000    0.02575    1.98130
 32 Ti   -0.00000    0.09858   -1.36133
 33 O    -0.82655   -0.04065    0.14114
 34 O     0.82655   -0.04065    0.14114
 35 O     0.00000   -0.01576   -0.86015
 36 O    -0.00000    0.06205    0.25740
 37 Ti    0.00000   -0.56655   -0.01898
 38 Ti    0.00000   -0.08786   -0.59835
 39 O    -0.12672    0.08305    0.06445
 40 O     0.12672    0.08305    0.06445
 41 O    -0.00000    0.18585    0.63871
 42 O    -0.00000    0.22400    0.70335
 43 Ti    0.00000   -0.76547   -0.84363
 44 Ti    0.00000   -0.88114   -2.53350
 45 O    -0.61636    2.06825    0.99036
 46 O     0.61636    2.06825    0.99036
 47 O    -0.00000    0.26597    0.78179
 48 O    -0.00000    0.00394    2.16264
 49 Ti   -0.00000    0.02808   -3.44376
 50 Ti    0.00000   -0.00038    3.05934
 51 O    -2.46135   -0.00195   -0.96541
 52 O     2.46135   -0.00195   -0.96541
 53 O    -0.00000    0.01540    1.10995
 54 O    -0.00000    0.00389   -1.58346
 55 Ti    0.00000   -0.01230    1.98135
 56 Ti    0.00000   -0.13027   -1.21971
 57 O    -0.79077   -0.04123    0.09863
 58 O     0.79077   -0.04123    0.09863
 59 O    -0.00000    0.04288   -0.86006
 60 O     0.00000   -0.09049    0.22513
 61 Ti   -0.00000    0.01696   -0.56924
 62 Ti   -0.00000    0.16654   -0.50977
 63 O     0.01291   -0.03001    0.10576
 64 O    -0.01291   -0.03001    0.10576
 65 O     0.00000   -0.24289    0.69484
 66 O     0.00000   -0.28954    0.51787
 67 Ti   -0.00000    0.43763   -0.85176
 68 Ti   -0.00000    2.71614   -1.10793
 69 O    -0.62185   -1.70690    1.01279
 70 O     0.62185   -1.70690    1.01279
 71 O     0.00000   -0.74825    0.30701
 72 N    -0.00000    0.53598   -0.41260
 73 N     0.00000   -0.31237    0.37566
 74 O     0.00000   -0.01807   -0.12974

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    2.322683   24.278313    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.293251   23.781391    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.520743   24.471943    ( 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  18:53:11  -3.34   +inf  -609.459477    3      1      
iter:   2  18:55:06  -4.15  -3.88  -609.458670    3      1      
iter:   3  18:57:01  -4.66  -4.06  -609.458293    2      1      
iter:   4  18:58:58  -4.66  -4.19  -609.456303    3      1      
iter:   5  19:00:55  -5.24  -4.35  -609.457338    2      1      
iter:   6  19:02:51  -5.28  -4.45  -609.456788    2      1      
iter:   7  19:04:46  -5.48  -4.62  -609.456886    2      1      
iter:   8  19:06:40  -5.88  -4.72  -609.456862    2      1      
iter:   9  19:08:35  -6.21  -4.92  -609.456947    2      1      
iter:  10  19:10:30  -6.59  -4.96  -609.456926    2      1      
iter:  11  19:12:26  -6.93  -5.04  -609.456931    2      1      
iter:  12  19:14:20  -6.98  -5.20  -609.456803    2      1      
iter:  13  19:16:15  -7.45  -5.26  -609.456812    2      1      

Converged after 13 iterations.

Dipole moment: (-53.284540, -25.112234, 1.081871) |e|*Ang

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

Kinetic:       +665.084295
Potential:     -812.718643
External:        +0.000000
XC:            -492.663047
Entropy (-ST):   -0.405186
Local:          +31.043177
--------------------------
Free energy:   -609.659404
Extrapolated:  -609.456812

Fermi level: -5.63154

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.94017    0.21252
  0   296     -5.72386    0.15904
  0   297     -5.65337    0.12319
  0   298     -5.45470    0.03239

  1   295     -5.97413    0.43045
  1   296     -5.71978    0.31436
  1   297     -5.65332    0.24633
  1   298     -5.49949    0.09366



Forces in eV/Ang:
  0 O    -0.00000    0.00536    2.17823
  1 Ti    0.00000   -0.04937   -3.47647
  2 Ti    0.00000   -0.00328    3.05736
  3 O    -2.46014    0.00271   -0.96542
  4 O     2.46014    0.00271   -0.96542
  5 O     0.00000   -0.00107    1.26682
  6 O    -0.00000    0.00653   -1.58308
  7 Ti    0.00000   -0.01042    1.95675
  8 Ti   -0.00000    0.02064   -1.14131
  9 O    -0.76966    0.06785    0.09837
 10 O     0.76966    0.06785    0.09837
 11 O     0.00000   -0.01010   -0.88286
 12 O    -0.00000    0.03565    0.15840
 13 Ti   -0.00000    0.41944   -0.01942
 14 Ti    0.00000   -0.04170   -0.51953
 15 O    -0.12098   -0.06375    0.08230
 16 O     0.12098   -0.06375    0.08230
 17 O    -0.00000    0.16271   -1.31984
 18 O    -0.00000    0.15084    0.61576
 19 Ti   -0.00000    0.38096   -0.67775
 20 Ir    0.00000   -1.39432    0.31566
 21 O     0.15451   -0.76061    0.08838
 22 O    -0.15451   -0.76061    0.08838
 23 O    -0.00000    0.34242    0.15778
 24 O     0.00000   -0.00970    2.16853
 25 Ti   -0.00000    0.02169   -3.48907
 26 Ti   -0.00000    0.00409    3.05627
 27 O    -2.45718   -0.00087   -0.96372
 28 O     2.45718   -0.00087   -0.96372
 29 O     0.00000   -0.01588    1.18223
 30 O     0.00000   -0.00891   -1.58365
 31 Ti   -0.00000    0.02585    1.98022
 32 Ti   -0.00000    0.09873   -1.36301
 33 O    -0.82659   -0.04067    0.14121
 34 O     0.82659   -0.04067    0.14121
 35 O     0.00000   -0.01574   -0.85972
 36 O    -0.00000    0.06188    0.25888
 37 Ti    0.00000   -0.56550   -0.02013
 38 Ti    0.00000   -0.08796   -0.59929
 39 O    -0.12673    0.08319    0.06470
 40 O     0.12673    0.08319    0.06470
 41 O    -0.00000    0.18529    0.64071
 42 O    -0.00000    0.22386    0.70484
 43 Ti    0.00000   -0.76592   -0.84684
 44 Ti    0.00000   -0.88190   -2.54519
 45 O    -0.61831    2.06652    0.99549
 46 O     0.61831    2.06652    0.99549
 47 O    -0.00000    0.26551    0.78467
 48 O    -0.00000    0.00395    2.16278
 49 Ti   -0.00000    0.02809   -3.44490
 50 Ti    0.00000   -0.00039    3.05911
 51 O    -2.46139   -0.00195   -0.96537
 52 O     2.46139   -0.00195   -0.96537
 53 O    -0.00000    0.01542    1.11053
 54 O    -0.00000    0.00392   -1.58297
 55 Ti    0.00000   -0.01226    1.98044
 56 Ti    0.00000   -0.13042   -1.22119
 57 O    -0.79086   -0.04125    0.09874
 58 O     0.79086   -0.04125    0.09874
 59 O    -0.00000    0.04284   -0.85970
 60 O     0.00000   -0.09034    0.22599
 61 Ti   -0.00000    0.01750   -0.57005
 62 Ti   -0.00000    0.16675   -0.51049
 63 O     0.01308   -0.03014    0.10590
 64 O    -0.01308   -0.03014    0.10590
 65 O     0.00000   -0.24294    0.69554
 66 O     0.00000   -0.28967    0.51884
 67 Ti   -0.00000    0.43850   -0.85486
 68 Ti   -0.00000    2.71732   -1.11000
 69 O    -0.62105   -1.70676    1.01342
 70 O     0.62105   -1.70676    1.01342
 71 O     0.00000   -0.74850    0.30839
 72 N    -0.00000    0.44103   -0.42546
 73 N     0.00000   -0.28590    0.33664
 74 O    -0.00000    0.04071   -0.11168

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    2.324308   24.281520    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.290644   23.795698    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.520546   24.477257    ( 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  19:47:07  -3.22   +inf  -609.475394    3      1      
iter:   2  19:49:01  -3.92  -3.64  -609.466396    3      1      
iter:   3  19:50:56  -4.32  -3.89  -609.467635    3      1      
iter:   4  19:52:51  -4.27  -3.97  -609.463552    3      1      
iter:   5  19:54:46  -4.86  -4.16  -609.463556    3      1      
iter:   6  19:56:42  -5.04  -4.25  -609.463905    2      1      
iter:   7  19:58:39  -5.23  -4.36  -609.463327    2      1      
iter:   8  20:00:36  -5.50  -4.46  -609.463818    2      1      
iter:   9  20:02:32  -5.76  -4.66  -609.463639    2      1      
iter:  10  20:04:28  -6.19  -4.73  -609.463767    2      1      
iter:  11  20:06:24  -6.43  -4.88  -609.463620    2      1      
iter:  12  20:08:20  -6.74  -5.01  -609.463585    2      1      
iter:  13  20:10:14  -6.92  -5.11  -609.463619    2      1      
iter:  14  20:12:10  -7.25  -5.23  -609.463550    2      1      
iter:  15  20:14:05  -7.35  -5.31  -609.463624    2      1      
iter:  16  20:16:01  -7.81  -5.59  -609.463592    2      1      

Converged after 16 iterations.

Dipole moment: (-53.284467, -25.120802, 1.100263) |e|*Ang

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

Kinetic:       +665.316549
Potential:     -812.906719
External:        +0.000000
XC:            -492.713977
Entropy (-ST):   -0.401367
Local:          +31.041238
--------------------------
Free energy:   -609.664275
Extrapolated:  -609.463592

Fermi level: -5.61355

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.92325    0.21261
  0   296     -5.70774    0.15988
  0   297     -5.63735    0.12427
  0   298     -5.43127    0.03091

  1   295     -5.95714    0.43058
  1   296     -5.70355    0.31597
  1   297     -5.63712    0.24828
  1   298     -5.47635    0.08991



Forces in eV/Ang:
  0 O    -0.00000    0.00537    2.17885
  1 Ti    0.00000   -0.04941   -3.47746
  2 Ti    0.00000   -0.00328    3.05754
  3 O    -2.46061    0.00272   -0.96519
  4 O     2.46061    0.00272   -0.96519
  5 O     0.00000   -0.00103    1.26806
  6 O    -0.00000    0.00655   -1.58225
  7 Ti    0.00000   -0.01035    1.95621
  8 Ti   -0.00000    0.02057   -1.14337
  9 O    -0.76973    0.06796    0.09879
 10 O     0.76973    0.06796    0.09879
 11 O     0.00000   -0.01006   -0.88156
 12 O    -0.00000    0.03619    0.16186
 13 Ti   -0.00000    0.41891   -0.01896
 14 Ti    0.00000   -0.04212   -0.52371
 15 O    -0.12200   -0.06406    0.08232
 16 O     0.12200   -0.06406    0.08232
 17 O    -0.00000    0.16265   -1.31741
 18 O    -0.00000    0.15159    0.62061
 19 Ti   -0.00000    0.37889   -0.68375
 20 Ir    0.00000   -1.39166    0.28189
 21 O     0.15658   -0.76103    0.09594
 22 O    -0.15658   -0.76103    0.09594
 23 O    -0.00000    0.34371    0.16578
 24 O     0.00000   -0.00971    2.16912
 25 Ti   -0.00000    0.02170   -3.49012
 26 Ti   -0.00000    0.00407    3.05642
 27 O    -2.45765   -0.00088   -0.96349
 28 O     2.45765   -0.00088   -0.96349
 29 O     0.00000   -0.01590    1.18345
 30 O     0.00000   -0.00894   -1.58288
 31 Ti   -0.00000    0.02573    1.97961
 32 Ti   -0.00000    0.09860   -1.36522
 33 O    -0.82664   -0.04070    0.14162
 34 O     0.82664   -0.04070    0.14162
 35 O     0.00000   -0.01573   -0.85859
 36 O    -0.00000    0.06175    0.26182
 37 Ti    0.00000   -0.56673   -0.02306
 38 Ti    0.00000   -0.08861   -0.60349
 39 O    -0.12758    0.08365    0.06472
 40 O     0.12758    0.08365    0.06472
 41 O    -0.00000    0.18541    0.64399
 42 O    -0.00000    0.22414    0.70921
 43 Ti    0.00000   -0.76676   -0.85372
 44 Ti    0.00000   -0.87549   -2.57146
 45 O    -0.61798    2.06746    1.00595
 46 O     0.61798    2.06746    1.00595
 47 O    -0.00000    0.26412    0.79212
 48 O    -0.00000    0.00394    2.16338
 49 Ti   -0.00000    0.02810   -3.44595
 50 Ti    0.00000   -0.00037    3.05926
 51 O    -2.46185   -0.00196   -0.96515
 52 O     2.46185   -0.00196   -0.96515
 53 O    -0.00000    0.01544    1.11158
 54 O    -0.00000    0.00394   -1.58221
 55 Ti    0.00000   -0.01220    1.97977
 56 Ti    0.00000   -0.13025   -1.22309
 57 O    -0.79091   -0.04129    0.09907
 58 O     0.79091   -0.04129    0.09907
 59 O    -0.00000    0.04278   -0.85873
 60 O     0.00000   -0.09008    0.22759
 61 Ti   -0.00000    0.01901   -0.57222
 62 Ti   -0.00000    0.16808   -0.51354
 63 O     0.01313   -0.03038    0.10633
 64 O    -0.01313   -0.03038    0.10633
 65 O     0.00000   -0.24392    0.69709
 66 O     0.00000   -0.29026    0.52257
 67 Ti   -0.00000    0.44142   -0.86105
 68 Ti   -0.00000    2.71965   -1.11388
 69 O    -0.61837   -1.70652    1.01548
 70 O     0.61837   -1.70652    1.01548
 71 O     0.00000   -0.74888    0.31311
 72 N    -0.00000    0.41689   -0.40996
 73 N     0.00000   -0.36893    0.36767
 74 O    -0.00000    0.06501   -0.09168

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    2.326638   24.282056    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.286306   23.810579    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.520036   24.483707    ( 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  20:50:55  -3.11   +inf  -609.476250    3      1      
iter:   2  20:52:49  -3.74  -3.67  -609.476337    3      1      
iter:   3  20:54:46  -4.13  -3.86  -609.475514    2      1      
iter:   4  20:56:42  -4.19  -3.98  -609.471823    3      1      
iter:   5  20:58:38  -4.66  -4.13  -609.473636    2      1      
iter:   6  21:00:33  -4.88  -4.19  -609.473519    2      1      
iter:   7  21:02:29  -5.03  -4.34  -609.472924    3      1      
iter:   8  21:04:25  -5.34  -4.46  -609.472875    3      1      
iter:   9  21:06:20  -5.66  -4.66  -609.472958    2      1      
iter:  10  21:08:15  -6.04  -4.77  -609.472886    2      1      
iter:  11  21:10:10  -6.45  -4.84  -609.473031    2      1      
iter:  12  21:12:04  -6.61  -4.98  -609.472796    2      1      
iter:  13  21:13:59  -6.84  -5.08  -609.472926    2      1      
iter:  14  21:15:55  -7.12  -5.18  -609.472840    2      1      
iter:  15  21:17:49  -7.26  -5.24  -609.472907    2      1      
iter:  16  21:19:44  -7.70  -5.48  -609.472917    2      1      

Converged after 16 iterations.

Dipole moment: (-53.284395, -25.131809, 1.123293) |e|*Ang

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

Kinetic:       +665.464903
Potential:     -813.032094
External:        +0.000000
XC:            -492.746834
Entropy (-ST):   -0.396507
Local:          +31.039361
--------------------------
Free energy:   -609.671171
Extrapolated:  -609.472917

Fermi level: -5.59105

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.90203    0.21273
  0   296     -5.68754    0.16091
  0   297     -5.61731    0.12562
  0   298     -5.40185    0.02912

  1   295     -5.93582    0.43074
  1   296     -5.68325    0.31798
  1   297     -5.61686    0.25074
  1   298     -5.44714    0.08519



Forces in eV/Ang:
  0 O    -0.00000    0.00539    2.17933
  1 Ti    0.00000   -0.04947   -3.47915
  2 Ti    0.00000   -0.00328    3.05728
  3 O    -2.46120    0.00273   -0.96506
  4 O     2.46120    0.00273   -0.96506
  5 O     0.00000   -0.00099    1.26991
  6 O    -0.00000    0.00657   -1.58106
  7 Ti    0.00000   -0.01060    1.95492
  8 Ti   -0.00000    0.02045   -1.14632
  9 O    -0.76973    0.06804    0.09923
 10 O     0.76973    0.06804    0.09923
 11 O     0.00000   -0.01002   -0.88011
 12 O    -0.00000    0.03687    0.16579
 13 Ti   -0.00000    0.41847   -0.01763
 14 Ti    0.00000   -0.04251   -0.52796
 15 O    -0.12341   -0.06456    0.08244
 16 O     0.12341   -0.06456    0.08244
 17 O    -0.00000    0.16246   -1.31355
 18 O    -0.00000    0.15264    0.62607
 19 Ti   -0.00000    0.37645   -0.69334
 20 Ir    0.00000   -1.38816    0.24202
 21 O     0.15905   -0.76290    0.10340
 22 O    -0.15905   -0.76290    0.10340
 23 O    -0.00000    0.34503    0.17391
 24 O     0.00000   -0.00972    2.16963
 25 Ti   -0.00000    0.02173   -3.49189
 26 Ti   -0.00000    0.00409    3.05620
 27 O    -2.45824   -0.00088   -0.96337
 28 O     2.45824   -0.00088   -0.96337
 29 O     0.00000   -0.01592    1.18526
 30 O     0.00000   -0.00899   -1.58173
 31 Ti   -0.00000    0.02587    1.97824
 32 Ti   -0.00000    0.09878   -1.36811
 33 O    -0.82664   -0.04070    0.14207
 34 O     0.82664   -0.04070    0.14207
 35 O     0.00000   -0.01567   -0.85724
 36 O    -0.00000    0.06186    0.26544
 37 Ti    0.00000   -0.56842   -0.02557
 38 Ti    0.00000   -0.08931   -0.60805
 39 O    -0.12873    0.08434    0.06491
 40 O     0.12873    0.08434    0.06491
 41 O    -0.00000    0.18541    0.64885
 42 O    -0.00000    0.22454    0.71442
 43 Ti    0.00000   -0.76753   -0.86537
 44 Ti    0.00000   -0.86577   -2.60900
 45 O    -0.61688    2.06985    1.01670
 46 O     0.61688    2.06985    1.01670
 47 O    -0.00000    0.26286    0.80072
 48 O    -0.00000    0.00395    2.16388
 49 Ti   -0.00000    0.02813   -3.44761
 50 Ti    0.00000   -0.00039    3.05906
 51 O    -2.46245   -0.00196   -0.96502
 52 O     2.46245   -0.00196   -0.96502
 53 O    -0.00000    0.01546    1.11318
 54 O    -0.00000    0.00396   -1.58107
 55 Ti    0.00000   -0.01208    1.97859
 56 Ti    0.00000   -0.13035   -1.22542
 57 O    -0.79095   -0.04134    0.09949
 58 O     0.79095   -0.04134    0.09949
 59 O    -0.00000    0.04266   -0.85758
 60 O     0.00000   -0.09012    0.22951
 61 Ti   -0.00000    0.02086   -0.57497
 62 Ti   -0.00000    0.16951   -0.51698
 63 O     0.01313   -0.03073    0.10685
 64 O    -0.01313   -0.03073    0.10685
 65 O     0.00000   -0.24522    0.69864
 66 O     0.00000   -0.29116    0.52672
 67 Ti   -0.00000    0.44474   -0.87055
 68 Ti   -0.00000    2.72427   -1.11986
 69 O    -0.61501   -1.70631    1.01817
 70 O     0.61501   -1.70631    1.01817
 71 O     0.00000   -0.74977    0.31800
 72 N    -0.00000    0.27690   -0.42258
 73 N     0.00000   -0.22837    0.36563
 74 O    -0.00000    0.07783   -0.06887

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    2.331250   24.271303    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.281024   23.826872    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.517717   24.492674    ( 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  21:41:48  -2.60   +inf  -609.511909    3      1      
iter:   2  21:43:44  -3.17  -3.43  -609.495131    3      1      
iter:   3  21:45:41  -3.50  -3.67  -609.497751    3      1      
iter:   4  21:47:38  -3.57  -3.71  -609.490339    3      1      
iter:   5  21:49:35  -4.05  -3.84  -609.490011    3      1      
iter:   6  21:51:29  -4.29  -3.90  -609.490608    2      1      
iter:   7  21:53:22  -4.49  -4.00  -609.488826    3      1      
iter:   8  21:55:18  -4.86  -4.08  -609.490272    2      1      
iter:   9  21:57:13  -5.08  -4.24  -609.489006    3      1      
iter:  10  21:59:07  -5.43  -4.36  -609.489754    2      1      
iter:  11  22:01:06  -5.70  -4.50  -609.489573    2      1      
iter:  12  22:03:01  -5.90  -4.65  -609.489249    2      1      
iter:  13  22:04:55  -5.99  -4.75  -609.489374    2      1      
iter:  14  22:06:50  -6.35  -4.90  -609.489278    2      1      
iter:  15  22:08:46  -6.67  -5.00  -609.489487    2      1      
iter:  16  22:10:41  -6.96  -5.17  -609.489417    2      1      
iter:  17  22:12:36  -7.00  -5.24  -609.489489    2      1      
iter:  18  22:14:31  -7.25  -5.35  -609.489408    2      1      
iter:  19  22:16:26  -7.34  -5.50  -609.489418    2      1      
iter:  20  22:18:19  -7.44  -5.61  -609.489431    2      1      

Converged after 20 iterations.

Dipole moment: (-53.284245, -25.152579, 1.168595) |e|*Ang

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

Kinetic:       +666.040206
Potential:     -813.485939
External:        +0.000000
XC:            -492.886097
Entropy (-ST):   -0.386923
Local:          +31.035861
--------------------------
Free energy:   -609.682892
Extrapolated:  -609.489431

Fermi level: -5.54699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.86030    0.21294
  0   296     -5.64815    0.16296
  0   297     -5.57795    0.12817
  0   298     -5.34394    0.02578

  1   295     -5.89390    0.43102
  1   296     -5.64346    0.32180
  1   297     -5.57707    0.25538
  1   298     -5.38946    0.07620



Forces in eV/Ang:
  0 O    -0.00000    0.00541    2.18010
  1 Ti    0.00000   -0.04953   -3.48224
  2 Ti    0.00000   -0.00328    3.05715
  3 O    -2.46217    0.00275   -0.96486
  4 O     2.46217    0.00275   -0.96486
  5 O     0.00000   -0.00092    1.27290
  6 O    -0.00000    0.00661   -1.57910
  7 Ti    0.00000   -0.01096    1.95284
  8 Ti   -0.00000    0.02024   -1.15109
  9 O    -0.76969    0.06818    0.10001
 10 O     0.76969    0.06818    0.10001
 11 O     0.00000   -0.00992   -0.87745
 12 O    -0.00000    0.03821    0.17217
 13 Ti   -0.00000    0.41966   -0.01424
 14 Ti    0.00000   -0.04321   -0.53668
 15 O    -0.12645   -0.06564    0.08271
 16 O     0.12645   -0.06564    0.08271
 17 O    -0.00000    0.16522   -1.31261
 18 O    -0.00000    0.15471    0.63741
 19 Ti   -0.00000    0.37074   -0.71346
 20 Ir    0.00000   -1.39174    0.17921
 21 O     0.16540   -0.76909    0.11402
 22 O    -0.16540   -0.76909    0.11402
 23 O    -0.00000    0.34795    0.19193
 24 O     0.00000   -0.00975    2.17041
 25 Ti   -0.00000    0.02175   -3.49512
 26 Ti   -0.00000    0.00411    3.05614
 27 O    -2.45922   -0.00090   -0.96316
 28 O     2.45922   -0.00090   -0.96316
 29 O     0.00000   -0.01596    1.18829
 30 O     0.00000   -0.00907   -1.57986
 31 Ti   -0.00000    0.02605    1.97604
 32 Ti   -0.00000    0.09903   -1.37296
 33 O    -0.82660   -0.04068    0.14289
 34 O     0.82660   -0.04068    0.14289
 35 O     0.00000   -0.01557   -0.85467
 36 O    -0.00000    0.06258    0.27170
 37 Ti    0.00000   -0.57418   -0.02938
 38 Ti    0.00000   -0.09100   -0.61760
 39 O    -0.13136    0.08580    0.06525
 40 O     0.13136    0.08580    0.06525
 41 O    -0.00000    0.18605    0.65799
 42 O    -0.00000    0.22551    0.72513
 43 Ti    0.00000   -0.76795   -0.88897
 44 Ti    0.00000   -0.84611   -2.68061
 45 O    -0.61292    2.07812    1.03587
 46 O     0.61292    2.07812    1.03587
 47 O    -0.00000    0.25992    0.81737
 48 O    -0.00000    0.00396    2.16467
 49 Ti   -0.00000    0.02816   -3.45070
 50 Ti    0.00000   -0.00041    3.05901
 51 O    -2.46342   -0.00197   -0.96481
 52 O     2.46342   -0.00197   -0.96481
 53 O    -0.00000    0.01550    1.11580
 54 O    -0.00000    0.00401   -1.57922
 55 Ti    0.00000   -0.01189    1.97664
 56 Ti    0.00000   -0.13049   -1.22931
 57 O    -0.79097   -0.04142    0.10025
 58 O     0.79097   -0.04142    0.10025
 59 O    -0.00000    0.04244   -0.85539
 60 O     0.00000   -0.09065    0.23278
 61 Ti   -0.00000    0.02436   -0.58063
 62 Ti   -0.00000    0.17259   -0.52425
 63 O     0.01306   -0.03136    0.10784
 64 O    -0.01306   -0.03136    0.10784
 65 O     0.00000   -0.24803    0.70182
 66 O     0.00000   -0.29301    0.53551
 67 Ti   -0.00000    0.45114   -0.88953
 68 Ti   -0.00000    2.73495   -1.13209
 69 O    -0.60808   -1.70606    1.02329
 70 O     0.60808   -1.70606    1.02329
 71 O     0.00000   -0.75137    0.32780
 72 N    -0.00000    0.18197   -0.36640
 73 N     0.00000   -0.18295    0.39500
 74 O    -0.00000    0.13811   -0.08389

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    2.336519   24.257440    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.274755   23.844149    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.515070   24.503091    ( 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  -2.46   +inf  -609.512178    3      1      
iter:   2  22:42:13  -3.05  -3.55  -609.507680    3      1      
iter:   3  22:44:08  -3.39  -3.73  -609.509298    3      1      
iter:   4  22:46:03  -3.53  -3.77  -609.504641    3      1      
iter:   5  22:47:59  -3.87  -3.88  -609.506305    3      1      
iter:   6  22:49:54  -4.17  -3.94  -609.504916    2      1      
iter:   7  22:51:48  -4.42  -4.06  -609.504361    3      1      
iter:   8  22:53:43  -4.78  -4.14  -609.504349    3      1      
iter:   9  22:55:40  -5.08  -4.37  -609.504303    2      1      
iter:  10  22:57:35  -5.45  -4.45  -609.504384    2      1      
iter:  11  22:59:30  -5.70  -4.63  -609.504343    2      1      
iter:  12  23:01:27  -5.84  -4.71  -609.504390    2      1      
iter:  13  23:03:26  -6.02  -4.87  -609.504383    2      1      
iter:  14  23:05:21  -6.20  -4.91  -609.504360    2      1      
iter:  15  23:07:14  -6.69  -5.16  -609.504331    2      1      
iter:  16  23:09:08  -6.77  -5.26  -609.504354    2      1      
iter:  17  23:11:02  -6.96  -5.32  -609.504360    2      1      
iter:  18  23:12:55  -7.05  -5.43  -609.504401    2      1      
iter:  19  23:14:49  -7.37  -5.56  -609.504394    2      1      
iter:  20  23:16:43  -7.78  -5.71  -609.504399    2      1      

Converged after 20 iterations.

Dipole moment: (-53.284100, -25.171997, 1.209535) |e|*Ang

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

Kinetic:       +666.506940
Potential:     -813.856504
External:        +0.000000
XC:            -492.999702
Entropy (-ST):   -0.376742
Local:          +31.033239
--------------------------
Free energy:   -609.692770
Extrapolated:  -609.504399

Fermi level: -5.50712

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.82261    0.21313
  0   296     -5.61304    0.16501
  0   297     -5.54294    0.13080
  0   298     -5.28930    0.02261

  1   295     -5.85601    0.43128
  1   296     -5.60788    0.32558
  1   297     -5.54156    0.26012
  1   298     -5.33426    0.06701



Forces in eV/Ang:
  0 O    -0.00000    0.00543    2.18083
  1 Ti    0.00000   -0.04955   -3.48542
  2 Ti    0.00000   -0.00328    3.05657
  3 O    -2.46312    0.00277   -0.96476
  4 O     2.46312    0.00277   -0.96476
  5 O     0.00000   -0.00085    1.27569
  6 O    -0.00000    0.00665   -1.57709
  7 Ti    0.00000   -0.01132    1.95047
  8 Ti   -0.00000    0.02002   -1.15613
  9 O    -0.76967    0.06829    0.10064
 10 O     0.76967    0.06829    0.10064
 11 O     0.00000   -0.00982   -0.87488
 12 O    -0.00000    0.03962    0.17850
 13 Ti   -0.00000    0.42099   -0.01063
 14 Ti    0.00000   -0.04397   -0.54466
 15 O    -0.12939   -0.06675    0.08296
 16 O     0.12939   -0.06675    0.08296
 17 O    -0.00000    0.16874   -1.30878
 18 O    -0.00000    0.15678    0.64838
 19 Ti   -0.00000    0.36527   -0.73271
 20 Ir    0.00000   -1.39758    0.11685
 21 O     0.17094   -0.77523    0.12302
 22 O    -0.17094   -0.77523    0.12302
 23 O    -0.00000    0.35082    0.20851
 24 O     0.00000   -0.00977    2.17114
 25 Ti   -0.00000    0.02177   -3.49843
 26 Ti   -0.00000    0.00414    3.05562
 27 O    -2.46017   -0.00092   -0.96306
 28 O     2.46017   -0.00092   -0.96306
 29 O     0.00000   -0.01597    1.19114
 30 O     0.00000   -0.00914   -1.57795
 31 Ti   -0.00000    0.02622    1.97353
 32 Ti   -0.00000    0.09931   -1.37819
 33 O    -0.82658   -0.04065    0.14357
 34 O     0.82658   -0.04065    0.14357
 35 O     0.00000   -0.01545   -0.85219
 36 O    -0.00000    0.06329    0.27819
 37 Ti    0.00000   -0.58026   -0.03321
 38 Ti    0.00000   -0.09274   -0.62650
 39 O    -0.13377    0.08735    0.06560
 40 O     0.13377    0.08735    0.06560
 41 O    -0.00000    0.18663    0.66826
 42 O    -0.00000    0.22636    0.73550
 43 Ti    0.00000   -0.76860   -0.91243
 44 Ti    0.00000   -0.82684   -2.75270
 45 O    -0.60900    2.08782    1.05163
 46 O     0.60900    2.08782    1.05163
 47 O    -0.00000    0.25738    0.83322
 48 O    -0.00000    0.00396    2.16543
 49 Ti   -0.00000    0.02816   -3.45386
 50 Ti    0.00000   -0.00043    3.05852
 51 O    -2.46437   -0.00197   -0.96471
 52 O     2.46437   -0.00197   -0.96471
 53 O    -0.00000    0.01553    1.11823
 54 O    -0.00000    0.00404   -1.57734
 55 Ti    0.00000   -0.01169    1.97438
 56 Ti    0.00000   -0.13062   -1.23347
 57 O    -0.79101   -0.04151    0.10085
 58 O     0.79101   -0.04151    0.10085
 59 O    -0.00000    0.04219   -0.85329
 60 O     0.00000   -0.09118    0.23611
 61 Ti   -0.00000    0.02817   -0.58625
 62 Ti   -0.00000    0.17575   -0.53091
 63 O     0.01320   -0.03203    0.10885
 64 O    -0.01320   -0.03203    0.10885
 65 O     0.00000   -0.25087    0.70513
 66 O     0.00000   -0.29480    0.54402
 67 Ti   -0.00000    0.45731   -0.90769
 68 Ti   -0.00000    2.74673   -1.14406
 69 O    -0.60149   -1.70616    1.02827
 70 O     0.60149   -1.70616    1.02827
 71 O     0.00000   -0.75297    0.33729
 72 N    -0.00000    0.08783   -0.21084
 73 N     0.00000   -0.07454    0.34806
 74 O    -0.00000    0.22739   -0.13707

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    2.344408   24.233942    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.267921   23.863169    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.511877   24.517490    ( 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  23:32:33  -2.15   +inf  -609.504562    3      1      
iter:   2  23:34:30  -2.75  -3.46  -609.517258    3      1      
iter:   3  23:36:24  -3.11  -3.63  -609.516171    3      1      
iter:   4  23:38:18  -3.36  -3.70  -609.514433    3      1      
iter:   5  23:40:12  -3.55  -3.78  -609.517720    3      1      
iter:   6  23:42:07  -3.85  -3.81  -609.515734    3      1      
iter:   7  23:44:02  -4.23  -3.94  -609.512855    2      1      
iter:   8  23:45:57  -4.62  -4.15  -609.513577    3      1      
iter:   9  23:47:51  -4.81  -4.20  -609.513535    3      1      
iter:  10  23:49:46  -5.05  -4.36  -609.514102    2      1      
iter:  11  23:51:43  -5.47  -4.54  -609.513614    3      1      
iter:  12  23:53:38  -5.68  -4.72  -609.513864    2      1      
iter:  13  23:55:31  -5.94  -4.78  -609.513857    2      1      
iter:  14  23:57:24  -6.20  -4.79  -609.514057    2      1      
iter:  15  23:59:17  -6.40  -4.98  -609.513924    2      1      
iter:  16  00:01:10  -6.64  -5.08  -609.513960    2      1      
iter:  17  00:03:05  -6.75  -5.14  -609.513940    2      1      
iter:  18  00:04:58  -6.80  -5.28  -609.514002    2      1      
iter:  19  00:06:50  -6.97  -5.46  -609.513962    2      1      
iter:  20  00:08:45  -7.09  -5.61  -609.513970    2      1      
iter:  21  00:10:37  -7.49  -5.71  -609.513973    2      1      

Converged after 21 iterations.

Dipole moment: (-53.283953, -25.190754, 1.247604) |e|*Ang

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

Kinetic:       +666.910048
Potential:     -814.170781
External:        +0.000000
XC:            -493.101544
Entropy (-ST):   -0.364983
Local:          +31.030795
--------------------------
Free energy:   -609.696465
Extrapolated:  -609.513973

Fermi level: -5.46993

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.78755    0.21332
  0   296     -5.58112    0.16722
  0   297     -5.51125    0.13375
  0   298     -5.23507    0.01937

  1   295     -5.82077    0.43152
  1   296     -5.57540    0.32963
  1   297     -5.50923    0.26533
  1   298     -5.27785    0.05679



Forces in eV/Ang:
  0 O    -0.00000    0.00545    2.18155
  1 Ti    0.00000   -0.04949   -3.48812
  2 Ti    0.00000   -0.00328    3.05626
  3 O    -2.46404    0.00279   -0.96454
  4 O     2.46404    0.00279   -0.96454
  5 O     0.00000   -0.00081    1.27885
  6 O    -0.00000    0.00670   -1.57509
  7 Ti    0.00000   -0.01163    1.94834
  8 Ti   -0.00000    0.01978   -1.16098
  9 O    -0.76964    0.06842    0.10139
 10 O     0.76964    0.06842    0.10139
 11 O     0.00000   -0.00971   -0.87224
 12 O    -0.00000    0.04123    0.18518
 13 Ti   -0.00000    0.42291   -0.00679
 14 Ti    0.00000   -0.04493   -0.55309
 15 O    -0.13249   -0.06797    0.08312
 16 O     0.13249   -0.06797    0.08312
 17 O    -0.00000    0.17407   -1.30399
 18 O    -0.00000    0.15907    0.65931
 19 Ti   -0.00000    0.35904   -0.75242
 20 Ir    0.00000   -1.40948    0.05465
 21 O     0.17624   -0.78181    0.13126
 22 O    -0.17624   -0.78181    0.13126
 23 O    -0.00000    0.35446    0.22524
 24 O     0.00000   -0.00978    2.17187
 25 Ti   -0.00000    0.02177   -3.50127
 26 Ti   -0.00000    0.00414    3.05536
 27 O    -2.46110   -0.00093   -0.96284
 28 O     2.46110   -0.00093   -0.96284
 29 O     0.00000   -0.01598    1.19439
 30 O     0.00000   -0.00923   -1.57605
 31 Ti   -0.00000    0.02632    1.97124
 32 Ti   -0.00000    0.09957   -1.38341
 33 O    -0.82656   -0.04062    0.14438
 34 O     0.82656   -0.04062    0.14438
 35 O     0.00000   -0.01534   -0.84960
 36 O    -0.00000    0.06410    0.28544
 37 Ti    0.00000   -0.58759   -0.03797
 38 Ti    0.00000   -0.09468   -0.63599
 39 O    -0.13617    0.08910    0.06586
 40 O     0.13617    0.08910    0.06586
 41 O    -0.00000    0.18743    0.68014
 42 O    -0.00000    0.22723    0.74595
 43 Ti    0.00000   -0.76909   -0.93672
 44 Ti    0.00000   -0.80553   -2.82965
 45 O    -0.60460    2.10098    1.06684
 46 O     0.60460    2.10098    1.06684
 47 O    -0.00000    0.25457    0.84944
 48 O    -0.00000    0.00395    2.16620
 49 Ti   -0.00000    0.02810   -3.45657
 50 Ti    0.00000   -0.00045    3.05828
 51 O    -2.46530   -0.00197   -0.96449
 52 O     2.46530   -0.00197   -0.96449
 53 O    -0.00000    0.01556    1.12096
 54 O    -0.00000    0.00408   -1.57547
 55 Ti    0.00000   -0.01147    1.97233
 56 Ti    0.00000   -0.13070   -1.23747
 57 O    -0.79105   -0.04161    0.10157
 58 O     0.79105   -0.04161    0.10157
 59 O    -0.00000    0.04194   -0.85110
 60 O     0.00000   -0.09183    0.23982
 61 Ti   -0.00000    0.03268   -0.59286
 62 Ti   -0.00000    0.17933   -0.53790
 63 O     0.01354   -0.03279    0.10984
 64 O    -0.01354   -0.03279    0.10984
 65 O     0.00000   -0.25415    0.70843
 66 O     0.00000   -0.29681    0.55249
 67 Ti   -0.00000    0.46385   -0.92624
 68 Ti   -0.00000    2.76107   -1.15652
 69 O    -0.59448   -1.70675    1.03380
 70 O     0.59448   -1.70675    1.03380
 71 O     0.00000   -0.75468    0.34690
 72 N     0.00000   -0.18801    0.04564
 73 N    -0.00000    0.08697    0.27363
 74 O    -0.00000    0.30698   -0.26267

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    2.344741   24.230845    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.267870   23.865819    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.511728   24.520156    ( 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  00:33:39  -3.84   +inf  -609.517143    3      1      
iter:   2  00:35:35  -4.44  -4.12  -609.514574    3      1      
iter:   3  00:37:31  -4.60  -4.24  -609.515462    3      1      
iter:   4  00:39:27  -4.66  -4.38  -609.514395    3      1      
iter:   5  00:41:23  -5.39  -4.48  -609.514574    2      1      
iter:   6  00:43:20  -5.65  -4.55  -609.514449    2      1      
iter:   7  00:45:16  -5.68  -4.62  -609.514224    3      1      
iter:   8  00:47:10  -5.94  -4.70  -609.514158    2      1      
iter:   9  00:49:03  -6.35  -4.90  -609.514262    2      1      
iter:  10  00:50:58  -6.83  -5.03  -609.514259    2      1      
iter:  11  00:52:53  -6.94  -5.10  -609.514353    2      1      
iter:  12  00:54:49  -7.40  -5.34  -609.514310    2      1      
iter:  13  00:56:43  -7.50  -5.46  -609.514341    2      1      

Converged after 13 iterations.

Dipole moment: (-53.283949, -25.193585, 1.251202) |e|*Ang

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

Kinetic:       +667.022431
Potential:     -814.258559
External:        +0.000000
XC:            -493.126897
Entropy (-ST):   -0.363373
Local:          +31.030370
--------------------------
Free energy:   -609.696028
Extrapolated:  -609.514341

Fermi level: -5.46633

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.78421    0.21334
  0   296     -5.57821    0.16750
  0   297     -5.50840    0.13414
  0   298     -5.22918    0.01897

  1   295     -5.81743    0.43155
  1   296     -5.57239    0.33014
  1   297     -5.50629    0.26604
  1   298     -5.27154    0.05546



Forces in eV/Ang:
  0 O    -0.00000    0.00545    2.18169
  1 Ti    0.00000   -0.04947   -3.48844
  2 Ti    0.00000   -0.00327    3.05641
  3 O    -2.46406    0.00280   -0.96449
  4 O     2.46406    0.00280   -0.96449
  5 O     0.00000   -0.00080    1.27924
  6 O    -0.00000    0.00671   -1.57488
  7 Ti    0.00000   -0.01163    1.94819
  8 Ti   -0.00000    0.01976   -1.16154
  9 O    -0.76967    0.06846    0.10156
 10 O     0.76967    0.06846    0.10156
 11 O     0.00000   -0.00969   -0.87187
 12 O    -0.00000    0.04144    0.18599
 13 Ti   -0.00000    0.42298   -0.00648
 14 Ti    0.00000   -0.04507   -0.55428
 15 O    -0.13285   -0.06810    0.08314
 16 O     0.13285   -0.06810    0.08314
 17 O    -0.00000    0.17532   -1.30478
 18 O    -0.00000    0.15922    0.66050
 19 Ti   -0.00000    0.35774   -0.75472
 20 Ir    0.00000   -1.41294    0.04693
 21 O     0.17667   -0.78214    0.13393
 22 O    -0.17667   -0.78214    0.13393
 23 O    -0.00000    0.35468    0.22815
 24 O     0.00000   -0.00978    2.17201
 25 Ti   -0.00000    0.02177   -3.50160
 26 Ti   -0.00000    0.00413    3.05551
 27 O    -2.46112   -0.00094   -0.96278
 28 O     2.46112   -0.00094   -0.96278
 29 O     0.00000   -0.01599    1.19478
 30 O     0.00000   -0.00926   -1.57585
 31 Ti   -0.00000    0.02630    1.97108
 32 Ti   -0.00000    0.09959   -1.38401
 33 O    -0.82660   -0.04063    0.14457
 34 O     0.82660   -0.04063    0.14457
 35 O     0.00000   -0.01535   -0.84925
 36 O    -0.00000    0.06415    0.28640
 37 Ti    0.00000   -0.58841   -0.03877
 38 Ti    0.00000   -0.09489   -0.63725
 39 O    -0.13645    0.08929    0.06583
 40 O     0.13645    0.08929    0.06583
 41 O    -0.00000    0.18757    0.68153
 42 O    -0.00000    0.22738    0.74705
 43 Ti    0.00000   -0.76824   -0.93893
 44 Ti    0.00000   -0.80473   -2.83395
 45 O    -0.60429    2.10236    1.07020
 46 O     0.60429    2.10236    1.07020
 47 O    -0.00000    0.25399    0.85116
 48 O    -0.00000    0.00395    2.16635
 49 Ti   -0.00000    0.02808   -3.45692
 50 Ti    0.00000   -0.00044    3.05842
 51 O    -2.46531   -0.00197   -0.96445
 52 O     2.46531   -0.00197   -0.96445
 53 O    -0.00000    0.01557    1.12127
 54 O    -0.00000    0.00410   -1.57528
 55 Ti    0.00000   -0.01146    1.97220
 56 Ti    0.00000   -0.13070   -1.23794
 57 O    -0.79108   -0.04163    0.10174
 58 O     0.79108   -0.04163    0.10174
 59 O    -0.00000    0.04192   -0.85080
 60 O     0.00000   -0.09182    0.24037
 61 Ti   -0.00000    0.03326   -0.59382
 62 Ti   -0.00000    0.17977   -0.53877
 63 O     0.01362   -0.03287    0.10997
 64 O    -0.01362   -0.03287    0.10997
 65 O     0.00000   -0.25459    0.70876
 66 O     0.00000   -0.29700    0.55358
 67 Ti   -0.00000    0.46427   -0.92788
 68 Ti   -0.00000    2.76284   -1.15748
 69 O    -0.59381   -1.70667    1.03492
 70 O     0.59381   -1.70667    1.03492
 71 O     0.00000   -0.75442    0.34834
 72 N    -0.00000    0.00882    0.13175
 73 N     0.00000   -0.03665    0.20813
 74 O    -0.00000    0.24640   -0.30799

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    2.344715   24.228443    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.269569   23.863381    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.511623   24.521360    ( 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  01:16:15  -4.21   +inf  -609.519067    2      1      
iter:   2  01:18:09  -4.85  -3.91  -609.513457    3      1      
iter:   3  01:20:03  -5.12  -4.10  -609.513989    3      1      
iter:   4  01:21:57  -4.92  -4.26  -609.513447    3      1      
iter:   5  01:23:53  -5.62  -4.47  -609.513232    2      1      
iter:   6  01:25:49  -5.79  -4.57  -609.513417    2      1      
iter:   7  01:27:44  -5.92  -4.72  -609.513127    2      1      
iter:   8  01:29:39  -6.22  -4.75  -609.513241    2      1      
iter:   9  01:31:35  -6.49  -4.90  -609.512990    2      1      
iter:  10  01:33:32  -6.80  -4.98  -609.513115    2      1      
iter:  11  01:35:28  -7.11  -5.07  -609.513055    2      1      
iter:  12  01:37:25  -7.31  -5.24  -609.513135    2      1      
iter:  13  01:39:19  -7.79  -5.49  -609.513131    2      1      

Converged after 13 iterations.

Dipole moment: (-53.283934, -25.193809, 1.251979) |e|*Ang

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

Kinetic:       +667.190051
Potential:     -814.389720
External:        +0.000000
XC:            -493.162055
Entropy (-ST):   -0.362966
Local:          +31.030076
--------------------------
Free energy:   -609.694614
Extrapolated:  -609.513131

Fermi level: -5.46565

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.78356    0.21334
  0   296     -5.57773    0.16759
  0   297     -5.50795    0.13427
  0   298     -5.22785    0.01886

  1   295     -5.81676    0.43156
  1   296     -5.57184    0.33025
  1   297     -5.50582    0.26627
  1   298     -5.27012    0.05510



Forces in eV/Ang:
  0 O    -0.00000    0.00546    2.18169
  1 Ti    0.00000   -0.04947   -3.48885
  2 Ti    0.00000   -0.00327    3.05598
  3 O    -2.46412    0.00280   -0.96465
  4 O     2.46412    0.00280   -0.96465
  5 O     0.00000   -0.00080    1.27913
  6 O    -0.00000    0.00671   -1.57472
  7 Ti    0.00000   -0.01170    1.94782
  8 Ti   -0.00000    0.01974   -1.16194
  9 O    -0.76966    0.06843    0.10149
 10 O     0.76966    0.06843    0.10149
 11 O     0.00000   -0.00969   -0.87173
 12 O    -0.00000    0.04147    0.18609
 13 Ti   -0.00000    0.42325   -0.00602
 14 Ti    0.00000   -0.04501   -0.55424
 15 O    -0.13309   -0.06817    0.08323
 16 O     0.13309   -0.06817    0.08323
 17 O    -0.00000    0.17638   -1.30534
 18 O    -0.00000    0.15933    0.66129
 19 Ti   -0.00000    0.35739   -0.75559
 20 Ir    0.00000   -1.41601    0.04382
 21 O     0.17715   -0.78282    0.13403
 22 O    -0.17715   -0.78282    0.13403
 23 O    -0.00000    0.35482    0.22921
 24 O     0.00000   -0.00978    2.17202
 25 Ti   -0.00000    0.02177   -3.50202
 26 Ti   -0.00000    0.00414    3.05509
 27 O    -2.46118   -0.00093   -0.96295
 28 O     2.46118   -0.00093   -0.96295
 29 O     0.00000   -0.01598    1.19467
 30 O     0.00000   -0.00925   -1.57569
 31 Ti   -0.00000    0.02636    1.97071
 32 Ti   -0.00000    0.09965   -1.38440
 33 O    -0.82658   -0.04062    0.14450
 34 O     0.82658   -0.04062    0.14450
 35 O     0.00000   -0.01533   -0.84914
 36 O    -0.00000    0.06424    0.28651
 37 Ti    0.00000   -0.58898   -0.03829
 38 Ti    0.00000   -0.09501   -0.63721
 39 O    -0.13672    0.08938    0.06595
 40 O     0.13672    0.08938    0.06595
 41 O    -0.00000    0.18771    0.68201
 42 O    -0.00000    0.22737    0.74769
 43 Ti    0.00000   -0.76741   -0.93952
 44 Ti    0.00000   -0.80394   -2.83517
 45 O    -0.60387    2.10358    1.07091
 46 O     0.60387    2.10358    1.07091
 47 O    -0.00000    0.25371    0.85149
 48 O    -0.00000    0.00395    2.16636
 49 Ti   -0.00000    0.02807   -3.45730
 50 Ti    0.00000   -0.00045    3.05802
 51 O    -2.46538   -0.00197   -0.96461
 52 O     2.46538   -0.00197   -0.96461
 53 O    -0.00000    0.01557    1.12118
 54 O    -0.00000    0.00410   -1.57513
 55 Ti    0.00000   -0.01144    1.97186
 56 Ti    0.00000   -0.13076   -1.23833
 57 O    -0.79107   -0.04161    0.10167
 58 O     0.79107   -0.04161    0.10167
 59 O    -0.00000    0.04190   -0.85069
 60 O     0.00000   -0.09184    0.24049
 61 Ti   -0.00000    0.03334   -0.59379
 62 Ti   -0.00000    0.17986   -0.53873
 63 O     0.01352   -0.03289    0.11011
 64 O    -0.01352   -0.03289    0.11011
 65 O     0.00000   -0.25476    0.70882
 66 O     0.00000   -0.29707    0.55402
 67 Ti   -0.00000    0.46381   -0.92798
 68 Ti   -0.00000    2.76363   -1.15756
 69 O    -0.59335   -1.70660    1.03544
 70 O     0.59335   -1.70660    1.03544
 71 O     0.00000   -0.75424    0.34880
 72 N    -0.00000    0.21879    0.20096
 73 N     0.00000   -0.20406    0.16002
 74 O    -0.00000    0.19893   -0.32291

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    2.344055   24.235384    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.270371   23.864416    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.512400   24.521664    ( 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  02:12:28  -3.69   +inf  -609.510979    2      1      
iter:   2  02:14:24  -4.28  -4.21  -609.514190    3      1      
iter:   3  02:16:20  -4.62  -4.36  -609.513367    3      1      
iter:   4  02:18:16  -4.80  -4.45  -609.513543    3      1      
iter:   5  02:20:11  -5.07  -4.54  -609.513634    2      1      
iter:   6  02:22:06  -5.33  -4.55  -609.513839    2      1      
iter:   7  02:24:01  -5.54  -4.72  -609.513681    2      1      
iter:   8  02:25:55  -5.89  -4.74  -609.513834    2      1      
iter:   9  02:27:50  -6.17  -4.90  -609.513621    2      1      
iter:  10  02:29:46  -6.39  -5.05  -609.513712    2      1      
iter:  11  02:31:42  -6.72  -5.15  -609.513656    2      1      
iter:  12  02:33:37  -7.10  -5.40  -609.513642    2      1      
iter:  13  02:35:31  -7.31  -5.44  -609.513681    2      1      
iter:  14  02:37:26  -7.42  -5.51  -609.513661    2      1      

Converged after 14 iterations.

Dipole moment: (-53.283928, -25.191081, 1.248288) |e|*Ang

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

Kinetic:       +667.122298
Potential:     -814.341683
External:        +0.000000
XC:            -493.142879
Entropy (-ST):   -0.364315
Local:          +31.030760
--------------------------
Free energy:   -609.695819
Extrapolated:  -609.513661

Fermi level: -5.46926

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.78694    0.21332
  0   296     -5.58076    0.16735
  0   297     -5.51094    0.13394
  0   298     -5.23339    0.01920

  1   295     -5.82015    0.43153
  1   296     -5.57492    0.32980
  1   297     -5.50889    0.26569
  1   298     -5.27612    0.05627



Forces in eV/Ang:
  0 O    -0.00000    0.00545    2.18164
  1 Ti    0.00000   -0.04949   -3.48845
  2 Ti    0.00000   -0.00328    3.05619
  3 O    -2.46411    0.00279   -0.96458
  4 O     2.46411    0.00279   -0.96458
  5 O     0.00000   -0.00080    1.27896
  6 O    -0.00000    0.00670   -1.57497
  7 Ti    0.00000   -0.01163    1.94825
  8 Ti   -0.00000    0.01977   -1.16127
  9 O    -0.76967    0.06842    0.10146
 10 O     0.76967    0.06842    0.10146
 11 O     0.00000   -0.00971   -0.87208
 12 O    -0.00000    0.04126    0.18545
 13 Ti   -0.00000    0.42278   -0.00683
 14 Ti    0.00000   -0.04493   -0.55373
 15 O    -0.13261   -0.06801    0.08312
 16 O     0.13261   -0.06801    0.08312
 17 O    -0.00000    0.17570   -1.30477
 18 O    -0.00000    0.15904    0.65976
 19 Ti   -0.00000    0.35822   -0.75354
 20 Ir    0.00000   -1.41317    0.04868
 21 O     0.17609   -0.78146    0.13272
 22 O    -0.17609   -0.78146    0.13272
 23 O    -0.00000    0.35420    0.22621
 24 O     0.00000   -0.00978    2.17196
 25 Ti   -0.00000    0.02178   -3.50161
 26 Ti   -0.00000    0.00414    3.05529
 27 O    -2.46117   -0.00093   -0.96288
 28 O     2.46117   -0.00093   -0.96288
 29 O     0.00000   -0.01598    1.19450
 30 O     0.00000   -0.00924   -1.57593
 31 Ti   -0.00000    0.02632    1.97115
 32 Ti   -0.00000    0.09957   -1.38368
 33 O    -0.82659   -0.04063    0.14445
 34 O     0.82659   -0.04063    0.14445
 35 O     0.00000   -0.01534   -0.84949
 36 O    -0.00000    0.06411    0.28568
 37 Ti    0.00000   -0.58803   -0.03826
 38 Ti    0.00000   -0.09482   -0.63664
 39 O    -0.13635    0.08915    0.06580
 40 O     0.13635    0.08915    0.06580
 41 O    -0.00000    0.18743    0.68036
 42 O    -0.00000    0.22727    0.74630
 43 Ti    0.00000   -0.76796   -0.93750
 44 Ti    0.00000   -0.80587   -2.82875
 45 O    -0.60427    2.10176    1.06760
 46 O     0.60427    2.10176    1.06760
 47 O    -0.00000    0.25455    0.84899
 48 O    -0.00000    0.00395    2.16630
 49 Ti   -0.00000    0.02808   -3.45692
 50 Ti    0.00000   -0.00044    3.05821
 51 O    -2.46536   -0.00197   -0.96454
 52 O     2.46536   -0.00197   -0.96454
 53 O    -0.00000    0.01557    1.12107
 54 O    -0.00000    0.00409   -1.57536
 55 Ti    0.00000   -0.01148    1.97223
 56 Ti    0.00000   -0.13070   -1.23780
 57 O    -0.79108   -0.04160    0.10163
 58 O     0.79108   -0.04160    0.10163
 59 O    -0.00000    0.04194   -0.85099
 60 O     0.00000   -0.09163    0.24006
 61 Ti   -0.00000    0.03290   -0.59337
 62 Ti   -0.00000    0.17950   -0.53840
 63 O     0.01353   -0.03278    0.10986
 64 O    -0.01353   -0.03278    0.10986
 65 O     0.00000   -0.25423    0.70851
 66 O     0.00000   -0.29673    0.55289
 67 Ti   -0.00000    0.46342   -0.92635
 68 Ti   -0.00000    2.76114   -1.15677
 69 O    -0.59423   -1.70654    1.03421
 70 O     0.59423   -1.70654    1.03421
 71 O     0.00000   -0.75436    0.34700
 72 N    -0.00000    0.15478    0.16233
 73 N     0.00000   -0.16724    0.19967
 74 O    -0.00000    0.23200   -0.27907

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    2.342958   24.265931    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.271778   23.881441    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.516742   24.531496    ( 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  02:49:52  -2.44   +inf  -609.498363    3      1      
iter:   2  02:51:47  -3.14  -3.33  -609.529711    3      1      
iter:   3  02:53:42  -3.54  -3.51  -609.519618    3      1      
iter:   4  02:55:37  -3.62  -3.68  -609.512714    3      1      
iter:   5  02:57:33  -3.90  -3.75  -609.514634    3      1      
iter:   6  02:59:29  -4.21  -3.84  -609.524395    3      1      
iter:   7  03:01:25  -4.27  -3.75  -609.516427    3      1      
iter:   8  03:03:21  -4.71  -4.08  -609.516589    2      1      
iter:   9  03:05:15  -4.98  -4.15  -609.516147    2      1      
iter:  10  03:07:11  -5.20  -4.40  -609.516370    2      1      
iter:  11  03:09:07  -5.55  -4.39  -609.515938    2      1      
iter:  12  03:11:02  -5.86  -4.58  -609.516136    2      1      
iter:  13  03:12:58  -6.06  -4.77  -609.516117    2      1      
iter:  14  03:14:55  -6.34  -4.89  -609.516215    2      1      
iter:  15  03:16:52  -6.50  -4.93  -609.516208    2      1      
iter:  16  03:18:47  -6.58  -5.05  -609.516264    2      1      
iter:  17  03:20:44  -6.90  -5.17  -609.516233    2      1      
iter:  18  03:22:39  -7.09  -5.35  -609.516205    2      1      
iter:  19  03:24:34  -7.24  -5.45  -609.516225    2      1      
iter:  20  03:26:29  -7.33  -5.57  -609.516192    2      1      
iter:  21  03:28:24  -7.32  -5.75  -609.516205    2      1      
iter:  22  03:30:20  -7.56  -5.83  -609.516194    2      1      

Converged after 22 iterations.

Dipole moment: (-53.283994, -25.182478, 1.234936) |e|*Ang

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

Kinetic:       +666.619412
Potential:     -813.963195
External:        +0.000000
XC:            -493.019637
Entropy (-ST):   -0.367582
Local:          +31.031018
--------------------------
Free energy:   -609.699984
Extrapolated:  -609.516194

Fermi level: -5.48203

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79921    0.21328
  0   296     -5.59201    0.16672
  0   297     -5.52226    0.13316
  0   298     -5.25098    0.02006

  1   295     -5.83246    0.43147
  1   296     -5.58623    0.32854
  1   297     -5.52037    0.26431
  1   298     -5.29475    0.05921



Forces in eV/Ang:
  0 O    -0.00000    0.00544    2.18171
  1 Ti    0.00000   -0.04951   -3.48794
  2 Ti    0.00000   -0.00328    3.05608
  3 O    -2.46391    0.00279   -0.96451
  4 O     2.46391    0.00279   -0.96451
  5 O     0.00000   -0.00081    1.27870
  6 O    -0.00000    0.00668   -1.57527
  7 Ti    0.00000   -0.01155    1.94849
  8 Ti   -0.00000    0.01987   -1.16101
  9 O    -0.76976    0.06840    0.10134
 10 O     0.76976    0.06840    0.10134
 11 O     0.00000   -0.00976   -0.87272
 12 O    -0.00000    0.04067    0.18519
 13 Ti   -0.00000    0.41928   -0.00981
 14 Ti    0.00000   -0.04443   -0.55063
 15 O    -0.13104   -0.06754    0.08312
 16 O     0.13104   -0.06754    0.08312
 17 O    -0.00000    0.17397   -1.30104
 18 O    -0.00000    0.15805    0.65520
 19 Ti   -0.00000    0.36206   -0.74392
 20 Ir    0.00000   -1.40035    0.06013
 21 O     0.16951   -0.77222    0.13833
 22 O    -0.16951   -0.77222    0.13833
 23 O    -0.00000    0.35300    0.21690
 24 O     0.00000   -0.00978    2.17201
 25 Ti   -0.00000    0.02180   -3.50105
 26 Ti   -0.00000    0.00413    3.05515
 27 O    -2.46097   -0.00093   -0.96281
 28 O     2.46097   -0.00093   -0.96281
 29 O     0.00000   -0.01598    1.19410
 30 O     0.00000   -0.00921   -1.57620
 31 Ti   -0.00000    0.02631    1.97146
 32 Ti   -0.00000    0.09948   -1.38297
 33 O    -0.82667   -0.04067    0.14429
 34 O     0.82667   -0.04067    0.14429
 35 O     0.00000   -0.01537   -0.85016
 36 O    -0.00000    0.06343    0.28439
 37 Ti    0.00000   -0.58280   -0.03849
 38 Ti    0.00000   -0.09404   -0.63305
 39 O    -0.13513    0.08853    0.06575
 40 O     0.13513    0.08853    0.06575
 41 O    -0.00000    0.18667    0.67693
 42 O    -0.00000    0.22692    0.74222
 43 Ti    0.00000   -0.77008   -0.92592
 44 Ti    0.00000   -0.81918   -2.80367
 45 O    -0.61045    2.09253    1.06871
 46 O     0.61045    2.09253    1.06871
 47 O    -0.00000    0.25587    0.84356
 48 O    -0.00000    0.00396    2.16634
 49 Ti   -0.00000    0.02809   -3.45638
 50 Ti    0.00000   -0.00044    3.05807
 51 O    -2.46516   -0.00197   -0.96447
 52 O     2.46516   -0.00197   -0.96447
 53 O    -0.00000    0.01557    1.12084
 54 O    -0.00000    0.00408   -1.57562
 55 Ti    0.00000   -0.01156    1.97251
 56 Ti    0.00000   -0.13072   -1.23765
 57 O    -0.79116   -0.04153    0.10153
 58 O     0.79116   -0.04153    0.10153
 59 O    -0.00000    0.04203   -0.85150
 60 O     0.00000   -0.09066    0.23980
 61 Ti   -0.00000    0.03121   -0.59106
 62 Ti   -0.00000    0.17796   -0.53576
 63 O     0.01374   -0.03250    0.10957
 64 O    -0.01374   -0.03250    0.10957
 65 O     0.00000   -0.25268    0.70793
 66 O     0.00000   -0.29593    0.54937
 67 Ti   -0.00000    0.46154   -0.91946
 68 Ti   -0.00000    2.75319   -1.15152
 69 O    -0.59682   -1.70552    1.03226
 70 O     0.59682   -1.70552    1.03226
 71 O     0.00000   -0.75384    0.34280
 72 N    -0.00000    0.03658   -0.11746
 73 N     0.00000   -0.02781    0.30412
 74 O    -0.00000    0.23667   -0.22204

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    2.345300   24.268866    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.270951   23.892871    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.516686   24.538868    ( 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  03:41:11  -3.31   +inf  -609.516996    3      1      
iter:   2  03:43:06  -4.06  -4.00  -609.520413    3      1      
iter:   3  03:45:03  -4.51  -4.14  -609.519548    2      1      
iter:   4  03:46:58  -4.48  -4.22  -609.518568    3      1      
iter:   5  03:48:54  -4.97  -4.41  -609.519058    2      1      
iter:   6  03:50:50  -5.30  -4.49  -609.518853    2      1      
iter:   7  03:52:46  -5.50  -4.61  -609.518886    2      1      
iter:   8  03:54:42  -5.77  -4.72  -609.518964    2      1      
iter:   9  03:56:38  -6.04  -4.84  -609.518906    2      1      
iter:  10  03:58:34  -6.46  -4.93  -609.518962    2      1      
iter:  11  04:00:29  -6.61  -5.07  -609.518875    2      1      
iter:  12  04:02:24  -7.17  -5.18  -609.518964    2      1      
iter:  13  04:04:19  -7.14  -5.23  -609.518876    2      1      
iter:  14  04:06:16  -7.34  -5.37  -609.518927    2      1      
iter:  15  04:08:12  -7.80  -5.49  -609.518918    2      1      

Converged after 15 iterations.

Dipole moment: (-53.283984, -25.183470, 1.240777) |e|*Ang

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

Kinetic:       +666.697781
Potential:     -814.027886
External:        +0.000000
XC:            -493.037409
Entropy (-ST):   -0.365275
Local:          +31.031233
--------------------------
Free energy:   -609.701555
Extrapolated:  -609.518918

Fermi level: -5.47625

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79387    0.21332
  0   296     -5.58720    0.16712
  0   297     -5.51754    0.13373
  0   298     -5.24200    0.01948

  1   295     -5.82709    0.43152
  1   296     -5.58127    0.32926
  1   297     -5.51552    0.26531
  1   298     -5.28523    0.05732



Forces in eV/Ang:
  0 O    -0.00000    0.00545    2.18179
  1 Ti    0.00000   -0.04949   -3.48857
  2 Ti    0.00000   -0.00328    3.05590
  3 O    -2.46409    0.00279   -0.96446
  4 O     2.46409    0.00279   -0.96446
  5 O     0.00000   -0.00080    1.27942
  6 O    -0.00000    0.00669   -1.57484
  7 Ti    0.00000   -0.01163    1.94811
  8 Ti   -0.00000    0.01981   -1.16214
  9 O    -0.76981    0.06844    0.10156
 10 O     0.76981    0.06844    0.10156
 11 O     0.00000   -0.00975   -0.87218
 12 O    -0.00000    0.04094    0.18688
 13 Ti   -0.00000    0.41857   -0.00978
 14 Ti    0.00000   -0.04469   -0.55206
 15 O    -0.13140   -0.06772    0.08318
 16 O     0.13140   -0.06772    0.08318
 17 O    -0.00000    0.17535   -1.29718
 18 O    -0.00000    0.15844    0.65679
 19 Ti   -0.00000    0.36128   -0.74583
 20 Ir    0.00000   -1.40192    0.04564
 21 O     0.16879   -0.77134    0.14155
 22 O    -0.16879   -0.77134    0.14155
 23 O    -0.00000    0.35365    0.21951
 24 O     0.00000   -0.00978    2.17210
 25 Ti   -0.00000    0.02179   -3.50170
 26 Ti   -0.00000    0.00413    3.05498
 27 O    -2.46115   -0.00093   -0.96276
 28 O     2.46115   -0.00093   -0.96276
 29 O     0.00000   -0.01598    1.19481
 30 O     0.00000   -0.00924   -1.57579
 31 Ti   -0.00000    0.02635    1.97102
 32 Ti   -0.00000    0.09955   -1.38408
 33 O    -0.82671   -0.04068    0.14451
 34 O     0.82671   -0.04068    0.14451
 35 O     0.00000   -0.01535   -0.84964
 36 O    -0.00000    0.06342    0.28591
 37 Ti    0.00000   -0.58323   -0.04019
 38 Ti    0.00000   -0.09420   -0.63474
 39 O    -0.13540    0.08881    0.06579
 40 O     0.13540    0.08881    0.06579
 41 O    -0.00000    0.18658    0.67914
 42 O    -0.00000    0.22694    0.74383
 43 Ti    0.00000   -0.77124   -0.92913
 44 Ti    0.00000   -0.81554   -2.81815
 45 O    -0.61047    2.09387    1.07188
 46 O     0.61047    2.09387    1.07188
 47 O    -0.00000    0.25554    0.84716
 48 O    -0.00000    0.00396    2.16644
 49 Ti   -0.00000    0.02807   -3.45700
 50 Ti    0.00000   -0.00044    3.05790
 51 O    -2.46535   -0.00197   -0.96442
 52 O     2.46535   -0.00197   -0.96442
 53 O    -0.00000    0.01559    1.12144
 54 O    -0.00000    0.00410   -1.57522
 55 Ti    0.00000   -0.01151    1.97218
 56 Ti    0.00000   -0.13074   -1.23860
 57 O    -0.79121   -0.04154    0.10175
 58 O     0.79121   -0.04154    0.10175
 59 O    -0.00000    0.04199   -0.85104
 60 O     0.00000   -0.09051    0.24073
 61 Ti   -0.00000    0.03219   -0.59238
 62 Ti   -0.00000    0.17848   -0.53686
 63 O     0.01386   -0.03262    0.10973
 64 O    -0.01386   -0.03262    0.10973
 65 O     0.00000   -0.25304    0.70869
 66 O     0.00000   -0.29619    0.55075
 67 Ti   -0.00000    0.46339   -0.92218
 68 Ti   -0.00000    2.75504   -1.15298
 69 O    -0.59576   -1.70543    1.03328
 70 O     0.59576   -1.70543    1.03328
 71 O     0.00000   -0.75411    0.34455
 72 N     0.00000   -0.10162   -0.08918
 73 N    -0.00000    0.04169    0.33631
 74 O    -0.00000    0.26416   -0.21804

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    2.348687   24.270142    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.269809   23.913322    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.515715   24.551358    ( 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  -2.81   +inf  -609.530000    3      1      
iter:   2  04:22:21  -3.51  -3.72  -609.525841    3      1      
iter:   3  04:24:16  -3.85  -3.82  -609.527080    3      1      
iter:   4  04:26:12  -3.86  -3.91  -609.524119    3      1      
iter:   5  04:28:06  -4.49  -4.00  -609.524054    3      1      
iter:   6  04:30:02  -4.68  -4.12  -609.524252    3      1      
iter:   7  04:31:57  -4.76  -4.21  -609.523633    3      1      
iter:   8  04:33:53  -5.11  -4.32  -609.523704    3      1      
iter:   9  04:35:49  -5.46  -4.44  -609.523852    2      1      
iter:  10  04:37:44  -5.96  -4.56  -609.523918    2      1      
iter:  11  04:39:39  -6.16  -4.68  -609.523864    2      1      
iter:  12  04:41:36  -6.57  -4.89  -609.523880    2      1      
iter:  13  04:43:31  -6.73  -5.04  -609.523979    2      1      
iter:  14  04:45:26  -6.98  -5.10  -609.523900    2      1      
iter:  15  04:47:23  -7.11  -5.23  -609.523956    2      1      
iter:  16  04:49:18  -7.45  -5.39  -609.523915    2      1      

Converged after 16 iterations.

Dipole moment: (-53.283962, -25.186495, 1.252078) |e|*Ang

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

Kinetic:       +667.070865
Potential:     -814.321391
External:        +0.000000
XC:            -493.122362
Entropy (-ST):   -0.360603
Local:          +31.029276
--------------------------
Free energy:   -609.704217
Extrapolated:  -609.523915

Fermi level: -5.46521

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.78354    0.21338
  0   296     -5.57817    0.16795
  0   297     -5.50868    0.13489
  0   298     -5.22456    0.01837

  1   295     -5.81667    0.43160
  1   296     -5.57195    0.33072
  1   297     -5.50638    0.26734
  1   298     -5.26631    0.05349



Forces in eV/Ang:
  0 O    -0.00000    0.00545    2.18186
  1 Ti    0.00000   -0.04945   -3.49049
  2 Ti    0.00000   -0.00327    3.05507
  3 O    -2.46431    0.00279   -0.96454
  4 O     2.46431    0.00279   -0.96454
  5 O     0.00000   -0.00079    1.28042
  6 O    -0.00000    0.00671   -1.57398
  7 Ti    0.00000   -0.01172    1.94684
  8 Ti   -0.00000    0.01977   -1.16476
  9 O    -0.76986    0.06847    0.10177
 10 O     0.76986    0.06847    0.10177
 11 O     0.00000   -0.00970   -0.87114
 12 O    -0.00000    0.04155    0.19016
 13 Ti   -0.00000    0.41800   -0.00904
 14 Ti    0.00000   -0.04492   -0.55450
 15 O    -0.13227   -0.06804    0.08338
 16 O     0.13227   -0.06804    0.08338
 17 O    -0.00000    0.17820   -1.29367
 18 O    -0.00000    0.15934    0.66035
 19 Ti   -0.00000    0.35986   -0.74933
 20 Ir    0.00000   -1.40585    0.02107
 21 O     0.16763   -0.76908    0.14879
 22 O    -0.16763   -0.76908    0.14879
 23 O    -0.00000    0.35557    0.22509
 24 O     0.00000   -0.00978    2.17216
 25 Ti   -0.00000    0.02181   -3.50366
 26 Ti   -0.00000    0.00413    3.05418
 27 O    -2.46138   -0.00093   -0.96285
 28 O     2.46138   -0.00093   -0.96285
 29 O     0.00000   -0.01597    1.19582
 30 O     0.00000   -0.00926   -1.57497
 31 Ti   -0.00000    0.02639    1.96972
 32 Ti   -0.00000    0.09961   -1.38677
 33 O    -0.82677   -0.04066    0.14475
 34 O     0.82677   -0.04066    0.14475
 35 O     0.00000   -0.01531   -0.84866
 36 O    -0.00000    0.06349    0.28901
 37 Ti    0.00000   -0.58470   -0.04254
 38 Ti    0.00000   -0.09495   -0.63757
 39 O    -0.13606    0.08941    0.06607
 40 O     0.13606    0.08941    0.06607
 41 O    -0.00000    0.18653    0.68401
 42 O    -0.00000    0.22691    0.74723
 43 Ti    0.00000   -0.77239   -0.93392
 44 Ti    0.00000   -0.81237   -2.84117
 45 O    -0.61198    2.09595    1.08097
 46 O     0.61198    2.09595    1.08097
 47 O    -0.00000    0.25419    0.85333
 48 O    -0.00000    0.00396    2.16652
 49 Ti   -0.00000    0.02801   -3.45892
 50 Ti    0.00000   -0.00045    3.05711
 51 O    -2.46557   -0.00197   -0.96450
 52 O     2.46557   -0.00197   -0.96450
 53 O    -0.00000    0.01560    1.12229
 54 O    -0.00000    0.00411   -1.57441
 55 Ti    0.00000   -0.01146    1.97092
 56 Ti    0.00000   -0.13078   -1.24095
 57 O    -0.79129   -0.04156    0.10195
 58 O     0.79129   -0.04156    0.10195
 59 O    -0.00000    0.04189   -0.85023
 60 O     0.00000   -0.09038    0.24248
 61 Ti   -0.00000    0.03376   -0.59441
 62 Ti   -0.00000    0.17967   -0.53876
 63 O     0.01413   -0.03294    0.11016
 64 O    -0.01413   -0.03294    0.11016
 65 O     0.00000   -0.25394    0.70996
 66 O     0.00000   -0.29680    0.55323
 67 Ti   -0.00000    0.46580   -0.92655
 68 Ti   -0.00000    2.75941   -1.15511
 69 O    -0.59333   -1.70539    1.03565
 70 O     0.59333   -1.70539    1.03565
 71 O     0.00000   -0.75444    0.34800
 72 N     0.00000   -0.06747    0.07184
 73 N     0.00000   -0.08916    0.24866
 74 O    -0.00000    0.29486   -0.23901

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    2.352226   24.280980    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.268094   23.944000    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.516166   24.570592    ( 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  05:02:02  -2.49   +inf  -609.525512    4      1      
iter:   2  05:04:00  -3.30  -3.59  -609.535857    3      1      
iter:   3  05:05:59  -3.77  -3.71  -609.531352    2      1      
iter:   4  05:07:58  -3.69  -3.83  -609.530312    3      1      
iter:   5  05:09:54  -4.27  -3.96  -609.530198    3      1      
iter:   6  05:11:49  -4.54  -4.04  -609.531207    3      1      
iter:   7  05:13:46  -4.56  -4.14  -609.529639    3      1      
iter:   8  05:15:42  -5.07  -4.40  -609.529982    2      1      
iter:   9  05:17:37  -5.38  -4.45  -609.529536    2      1      
iter:  10  05:19:32  -5.53  -4.56  -609.530034    2      1      
iter:  11  05:21:28  -6.06  -4.64  -609.529911    2      1      
iter:  12  05:23:24  -6.22  -4.73  -609.529903    2      1      
iter:  13  05:25:20  -6.48  -4.87  -609.530020    2      1      
iter:  14  05:27:16  -6.38  -5.08  -609.529956    2      1      
iter:  15  05:29:12  -6.63  -5.08  -609.529941    2      1      
iter:  16  05:31:08  -7.28  -5.21  -609.529913    2      1      
iter:  17  05:33:03  -7.43  -5.38  -609.529934    1      1      

Converged after 17 iterations.

Dipole moment: (-53.283901, -25.187361, 1.257649) |e|*Ang

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

Kinetic:       +667.256265
Potential:     -814.479305
External:        +0.000000
XC:            -493.154058
Entropy (-ST):   -0.356550
Local:          +31.025439
--------------------------
Free energy:   -609.708209
Extrapolated:  -609.529934

Fermi level: -5.45943

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.77843    0.21343
  0   296     -5.57399    0.16860
  0   297     -5.50480    0.13589
  0   298     -5.21349    0.01750

  1   295     -5.81151    0.43168
  1   296     -5.56753    0.33185
  1   297     -5.50224    0.26908
  1   298     -5.25359    0.05031



Forces in eV/Ang:
  0 O    -0.00000    0.00545    2.18245
  1 Ti    0.00000   -0.04941   -3.49147
  2 Ti    0.00000   -0.00326    3.05464
  3 O    -2.46470    0.00280   -0.96437
  4 O     2.46470    0.00280   -0.96437
  5 O     0.00000   -0.00077    1.28196
  6 O    -0.00000    0.00673   -1.57308
  7 Ti    0.00000   -0.01180    1.94613
  8 Ti   -0.00000    0.01973   -1.16689
  9 O    -0.76984    0.06854    0.10216
 10 O     0.76984    0.06854    0.10216
 11 O     0.00000   -0.00965   -0.87022
 12 O    -0.00000    0.04210    0.19359
 13 Ti   -0.00000    0.41637   -0.00950
 14 Ti    0.00000   -0.04512   -0.55650
 15 O    -0.13266   -0.06816    0.08338
 16 O     0.13266   -0.06816    0.08338
 17 O    -0.00000    0.18032   -1.28765
 18 O    -0.00000    0.16007    0.66215
 19 Ti   -0.00000    0.35947   -0.75118
 20 Ir    0.00000   -1.40526   -0.01093
 21 O     0.16456   -0.76457    0.15662
 22 O    -0.16456   -0.76457    0.15662
 23 O    -0.00000    0.35693    0.22541
 24 O     0.00000   -0.00979    2.17275
 25 Ti   -0.00000    0.02182   -3.50467
 26 Ti   -0.00000    0.00413    3.05377
 27 O    -2.46178   -0.00094   -0.96267
 28 O     2.46178   -0.00094   -0.96267
 29 O     0.00000   -0.01597    1.19732
 30 O     0.00000   -0.00931   -1.57410
 31 Ti   -0.00000    0.02644    1.96900
 32 Ti   -0.00000    0.09964   -1.38892
 33 O    -0.82675   -0.04067    0.14517
 34 O     0.82675   -0.04067    0.14517
 35 O     0.00000   -0.01531   -0.84777
 36 O    -0.00000    0.06325    0.29201
 37 Ti    0.00000   -0.58498   -0.04578
 38 Ti    0.00000   -0.09548   -0.63993
 39 O    -0.13624    0.08982    0.06615
 40 O     0.13624    0.08982    0.06615
 41 O    -0.00000    0.18608    0.68795
 42 O    -0.00000    0.22670    0.74926
 43 Ti    0.00000   -0.77419   -0.93715
 44 Ti    0.00000   -0.81138   -2.85970
 45 O    -0.61440    2.09619    1.08730
 46 O     0.61440    2.09619    1.08730
 47 O    -0.00000    0.25397    0.85600
 48 O    -0.00000    0.00396    2.16715
 49 Ti   -0.00000    0.02796   -3.45989
 50 Ti    0.00000   -0.00045    3.05670
 51 O    -2.46596   -0.00197   -0.96434
 52 O     2.46596   -0.00197   -0.96434
 53 O    -0.00000    0.01562    1.12361
 54 O    -0.00000    0.00413   -1.57356
 55 Ti    0.00000   -0.01142    1.97024
 56 Ti    0.00000   -0.13080   -1.24286
 57 O    -0.79129   -0.04158    0.10231
 58 O     0.79129   -0.04158    0.10231
 59 O    -0.00000    0.04183   -0.84953
 60 O     0.00000   -0.08993    0.24432
 61 Ti   -0.00000    0.03533   -0.59656
 62 Ti   -0.00000    0.18054   -0.54041
 63 O     0.01449   -0.03323    0.11037
 64 O    -0.01449   -0.03323    0.11037
 65 O     0.00000   -0.25446    0.71094
 66 O     0.00000   -0.29721    0.55448
 67 Ti   -0.00000    0.46762   -0.92963
 68 Ti   -0.00000    2.76127   -1.15709
 69 O    -0.59169   -1.70529    1.03671
 70 O     0.59169   -1.70529    1.03671
 71 O     0.00000   -0.75504    0.34864
 72 N     0.00000   -0.06890    0.25766
 73 N     0.00000   -0.17667    0.17216
 74 O    -0.00000    0.30468   -0.26392

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    2.354018   24.300177    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.265896   23.976594    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.518137   24.590575    ( 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  05:52:01  -2.41   +inf  -609.524689    4      1      
iter:   2  05:53:57  -3.31  -3.37  -609.548833    3      1      
iter:   3  05:55:52  -3.90  -3.54  -609.540066    3      1      
iter:   4  05:57:47  -3.74  -3.71  -609.533842    3      1      
iter:   5  05:59:41  -4.15  -3.74  -609.535210    3      1      
iter:   6  06:01:36  -4.60  -3.91  -609.541833    3      1      
iter:   7  06:03:31  -4.52  -3.85  -609.535878    3      1      
iter:   8  06:05:26  -5.23  -4.27  -609.536240    2      1      
iter:   9  06:07:19  -5.43  -4.34  -609.536010    2      1      
iter:  10  06:09:14  -5.58  -4.54  -609.536330    2      1      
iter:  11  06:11:10  -5.88  -4.55  -609.536236    2      1      
iter:  12  06:13:06  -6.12  -4.75  -609.536311    2      1      
iter:  13  06:15:00  -6.48  -4.86  -609.536229    2      1      
iter:  14  06:16:55  -6.62  -5.03  -609.536209    2      1      
iter:  15  06:18:50  -7.09  -5.02  -609.536232    2      1      
iter:  16  06:20:46  -7.29  -5.32  -609.536247    2      1      
iter:  17  06:22:43  -7.56  -5.34  -609.536236    2      1      

Converged after 17 iterations.

Dipole moment: (-53.283857, -25.187197, 1.256782) |e|*Ang

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

Kinetic:       +667.151578
Potential:     -814.414092
External:        +0.000000
XC:            -493.116282
Entropy (-ST):   -0.354407
Local:          +31.019764
--------------------------
Free energy:   -609.713440
Extrapolated:  -609.536236

Fermi level: -5.45999

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.77922    0.21345
  0   296     -5.57532    0.16891
  0   297     -5.50643    0.13646
  0   298     -5.21139    0.01708

  1   295     -5.81226    0.43170
  1   296     -5.56872    0.33239
  1   297     -5.50373    0.27006
  1   298     -5.25042    0.04867



Forces in eV/Ang:
  0 O    -0.00000    0.00546    2.18307
  1 Ti    0.00000   -0.04939   -3.49191
  2 Ti    0.00000   -0.00326    3.05447
  3 O    -2.46480    0.00280   -0.96417
  4 O     2.46480    0.00280   -0.96417
  5 O     0.00000   -0.00078    1.28283
  6 O    -0.00000    0.00673   -1.57261
  7 Ti    0.00000   -0.01189    1.94568
  8 Ti   -0.00000    0.01970   -1.16846
  9 O    -0.76999    0.06854    0.10238
 10 O     0.76999    0.06854    0.10238
 11 O     0.00000   -0.00964   -0.86973
 12 O    -0.00000    0.04224    0.19601
 13 Ti   -0.00000    0.41392   -0.01082
 14 Ti    0.00000   -0.04537   -0.55740
 15 O    -0.13253   -0.06827    0.08336
 16 O     0.13253   -0.06827    0.08336
 17 O    -0.00000    0.18072   -1.28306
 18 O    -0.00000    0.15992    0.66216
 19 Ti   -0.00000    0.36016   -0.74954
 20 Ir    0.00000   -1.39978   -0.03334
 21 O     0.16018   -0.75840    0.16523
 22 O    -0.16018   -0.75840    0.16523
 23 O    -0.00000    0.35722    0.22214
 24 O     0.00000   -0.00979    2.17336
 25 Ti   -0.00000    0.02184   -3.50514
 26 Ti   -0.00000    0.00413    3.05360
 27 O    -2.46188   -0.00094   -0.96247
 28 O     2.46188   -0.00094   -0.96247
 29 O     0.00000   -0.01597    1.19815
 30 O     0.00000   -0.00931   -1.57364
 31 Ti   -0.00000    0.02649    1.96851
 32 Ti   -0.00000    0.09968   -1.39037
 33 O    -0.82689   -0.04068    0.14537
 34 O     0.82689   -0.04068    0.14537
 35 O     0.00000   -0.01530   -0.84729
 36 O    -0.00000    0.06291    0.29396
 37 Ti    0.00000   -0.58363   -0.04894
 38 Ti    0.00000   -0.09544   -0.64098
 39 O    -0.13611    0.09001    0.06605
 40 O     0.13611    0.09001    0.06605
 41 O    -0.00000    0.18574    0.68972
 42 O    -0.00000    0.22675    0.74924
 43 Ti    0.00000   -0.77666   -0.93543
 44 Ti    0.00000   -0.81573   -2.86544
 45 O    -0.61861    2.09259    1.09384
 46 O     0.61861    2.09259    1.09384
 47 O    -0.00000    0.25434    0.85506
 48 O    -0.00000    0.00397    2.16778
 49 Ti   -0.00000    0.02792   -3.46030
 50 Ti    0.00000   -0.00046    3.05654
 51 O    -2.46606   -0.00197   -0.96413
 52 O     2.46606   -0.00197   -0.96413
 53 O    -0.00000    0.01564    1.12436
 54 O    -0.00000    0.00414   -1.57311
 55 Ti    0.00000   -0.01139    1.96982
 56 Ti    0.00000   -0.13082   -1.24424
 57 O    -0.79145   -0.04156    0.10253
 58 O     0.79145   -0.04156    0.10253
 59 O    -0.00000    0.04181   -0.84906
 60 O     0.00000   -0.08931    0.24558
 61 Ti   -0.00000    0.03628   -0.59759
 62 Ti   -0.00000    0.18080   -0.54086
 63 O     0.01485   -0.03330    0.11042
 64 O    -0.01485   -0.03330    0.11042
 65 O     0.00000   -0.25444    0.71174
 66 O     0.00000   -0.29722    0.55450
 67 Ti   -0.00000    0.46888   -0.93010
 68 Ti   -0.00000    2.76010   -1.15694
 69 O    -0.59151   -1.70479    1.03663
 70 O     0.59151   -1.70479    1.03663
 71 O     0.00000   -0.75517    0.34684
 72 N     0.00000   -0.06949    0.28158
 73 N     0.00000   -0.09810    0.15075
 74 O    -0.00000    0.29817   -0.32370

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    2.353036   24.316593    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.266240   23.989869    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.520462   24.598913    ( 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  06:48:21  -2.92   +inf  -609.532285    3      1      
iter:   2  06:50:16  -3.72  -3.62  -609.545271    3      1      
iter:   3  06:52:13  -4.16  -3.79  -609.540208    3      1      
iter:   4  06:54:09  -4.05  -3.97  -609.539197    3      1      
iter:   5  06:56:04  -4.55  -4.06  -609.539789    3      1      
iter:   6  06:57:59  -4.90  -4.19  -609.541406    3      1      
iter:   7  06:59:54  -4.84  -4.19  -609.539755    3      1      
iter:   8  07:01:50  -5.36  -4.43  -609.539922    2      1      
iter:   9  07:03:48  -5.65  -4.51  -609.539631    2      1      
iter:  10  07:05:50  -5.89  -4.70  -609.539875    2      1      
iter:  11  07:07:51  -6.36  -4.68  -609.539860    2      1      
iter:  12  07:09:52  -6.60  -4.94  -609.539813    2      1      
iter:  13  07:11:54  -6.76  -5.05  -609.539851    2      1      
iter:  14  07:13:55  -7.12  -5.22  -609.539771    2      1      
iter:  15  07:15:56  -7.52  -5.36  -609.539832    2      1      

Converged after 15 iterations.

Dipole moment: (-53.283859, -25.186073, 1.253172) |e|*Ang

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

Kinetic:       +667.008737
Potential:     -814.313664
External:        +0.000000
XC:            -493.077234
Entropy (-ST):   -0.354721
Local:          +31.019690
--------------------------
Free energy:   -609.717192
Extrapolated:  -609.539832

Fermi level: -5.46327

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.78254    0.21346
  0   296     -5.57836    0.16882
  0   297     -5.50958    0.13639
  0   298     -5.21529    0.01717

  1   295     -5.81558    0.43171
  1   296     -5.57175    0.33218
  1   297     -5.50691    0.26995
  1   298     -5.25455    0.04904



Forces in eV/Ang:
  0 O    -0.00000    0.00546    2.18327
  1 Ti    0.00000   -0.04941   -3.49223
  2 Ti    0.00000   -0.00326    3.05427
  3 O    -2.46482    0.00280   -0.96414
  4 O     2.46482    0.00280   -0.96414
  5 O     0.00000   -0.00077    1.28306
  6 O    -0.00000    0.00673   -1.57258
  7 Ti    0.00000   -0.01189    1.94552
  8 Ti   -0.00000    0.01973   -1.16887
  9 O    -0.77005    0.06854    0.10234
 10 O     0.77005    0.06854    0.10234
 11 O     0.00000   -0.00966   -0.86992
 12 O    -0.00000    0.04208    0.19640
 13 Ti   -0.00000    0.41236   -0.01179
 14 Ti    0.00000   -0.04518   -0.55647
 15 O    -0.13206   -0.06820    0.08335
 16 O     0.13206   -0.06820    0.08335
 17 O    -0.00000    0.18019   -1.28121
 18 O    -0.00000    0.15951    0.66056
 19 Ti   -0.00000    0.36098   -0.74703
 20 Ir    0.00000   -1.39303   -0.03848
 21 O     0.15774   -0.75499    0.16813
 22 O    -0.15774   -0.75499    0.16813
 23 O    -0.00000    0.35612    0.21885
 24 O     0.00000   -0.00979    2.17356
 25 Ti   -0.00000    0.02185   -3.50545
 26 Ti   -0.00000    0.00413    3.05340
 27 O    -2.46190   -0.00094   -0.96244
 28 O     2.46190   -0.00094   -0.96244
 29 O     0.00000   -0.01597    1.19832
 30 O     0.00000   -0.00931   -1.57361
 31 Ti   -0.00000    0.02651    1.96836
 32 Ti   -0.00000    0.09968   -1.39059
 33 O    -0.82695   -0.04070    0.14532
 34 O     0.82695   -0.04070    0.14532
 35 O     0.00000   -0.01530   -0.84753
 36 O    -0.00000    0.06271    0.29391
 37 Ti    0.00000   -0.58182   -0.04937
 38 Ti    0.00000   -0.09530   -0.63993
 39 O    -0.13577    0.08987    0.06607
 40 O     0.13577    0.08987    0.06607
 41 O    -0.00000    0.18530    0.68936
 42 O    -0.00000    0.22651    0.74796
 43 Ti    0.00000   -0.77646   -0.93217
 44 Ti    0.00000   -0.82233   -2.85622
 45 O    -0.62081    2.08918    1.09349
 46 O     0.62081    2.08918    1.09349
 47 O    -0.00000    0.25536    0.85267
 48 O    -0.00000    0.00397    2.16797
 49 Ti   -0.00000    0.02792   -3.46061
 50 Ti    0.00000   -0.00046    3.05634
 51 O    -2.46609   -0.00197   -0.96410
 52 O     2.46609   -0.00197   -0.96410
 53 O    -0.00000    0.01564    1.12456
 54 O    -0.00000    0.00414   -1.57307
 55 Ti    0.00000   -0.01140    1.96969
 56 Ti    0.00000   -0.13085   -1.24460
 57 O    -0.79152   -0.04154    0.10251
 58 O     0.79152   -0.04154    0.10251
 59 O    -0.00000    0.04183   -0.84921
 60 O     0.00000   -0.08893    0.24566
 61 Ti   -0.00000    0.03597   -0.59713
 62 Ti   -0.00000    0.18040   -0.54018
 63 O     0.01498   -0.03319    0.11030
 64 O    -0.01498   -0.03319    0.11030
 65 O     0.00000   -0.25390    0.71183
 66 O     0.00000   -0.29677    0.55333
 67 Ti   -0.00000    0.46762   -0.92783
 68 Ti   -0.00000    2.75705   -1.15605
 69 O    -0.59236   -1.70432    1.03562
 70 O     0.59236   -1.70432    1.03562
 71 O     0.00000   -0.75478    0.34516
 72 N    -0.00000    0.05182    0.14567
 73 N     0.00000   -0.14466    0.13059
 74 O    -0.00000    0.21322   -0.31589

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    2.350994   24.334015    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.266071   23.998503    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.522835   24.604976    ( 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  07:37:23  -2.93   +inf  -609.526731    3      1      
iter:   2  07:39:24  -3.59  -3.45  -609.551004    3      1      
iter:   3  07:41:28  -4.00  -3.64  -609.543153    3      1      
iter:   4  07:43:31  -4.06  -3.84  -609.539663    3      1      
iter:   5  07:45:33  -4.30  -3.98  -609.540195    2      1      
iter:   6  07:47:34  -4.67  -4.05  -609.545871    3      1      
iter:   7  07:49:36  -4.77  -3.98  -609.541222    3      1      
iter:   8  07:51:38  -5.20  -4.29  -609.541569    2      1      
iter:   9  07:53:40  -5.43  -4.33  -609.541368    2      1      
iter:  10  07:55:43  -5.69  -4.57  -609.541477    2      1      
iter:  11  07:57:44  -6.10  -4.56  -609.541325    2      1      
iter:  12  07:59:43  -6.14  -4.68  -609.541259    2      1      
iter:  13  08:01:44  -6.57  -4.92  -609.541359    2      1      
iter:  14  08:03:44  -6.92  -5.05  -609.541340    2      1      
iter:  15  08:05:46  -7.10  -5.07  -609.541366    2      1      
iter:  16  08:07:49  -7.10  -5.14  -609.541324    2      1      
iter:  17  08:09:50  -7.19  -5.45  -609.541385    2      1      
iter:  18  08:11:51  -7.56  -5.52  -609.541372    2      1      

Converged after 18 iterations.

Dipole moment: (-53.283871, -25.184709, 1.247260) |e|*Ang

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

Kinetic:       +666.659977
Potential:     -814.050713
External:        +0.000000
XC:            -492.993503
Entropy (-ST):   -0.356322
Local:          +31.021028
--------------------------
Free energy:   -609.719533
Extrapolated:  -609.541372

Fermi level: -5.46900

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.78797    0.21343
  0   296     -5.58346    0.16856
  0   297     -5.51464    0.13603
  0   298     -5.22322    0.01753

  1   295     -5.82101    0.43167
  1   296     -5.57686    0.33166
  1   297     -5.51205    0.26933
  1   298     -5.26326    0.05036



Forces in eV/Ang:
  0 O    -0.00000    0.00545    2.18314
  1 Ti    0.00000   -0.04944   -3.49235
  2 Ti    0.00000   -0.00326    3.05400
  3 O    -2.46475    0.00280   -0.96422
  4 O     2.46475    0.00280   -0.96422
  5 O     0.00000   -0.00078    1.28284
  6 O    -0.00000    0.00671   -1.57268
  7 Ti    0.00000   -0.01189    1.94588
  8 Ti   -0.00000    0.01977   -1.16832
  9 O    -0.77004    0.06853    0.10241
 10 O     0.77004    0.06853    0.10241
 11 O     0.00000   -0.00968   -0.87016
 12 O    -0.00000    0.04188    0.19639
 13 Ti   -0.00000    0.41093   -0.01310
 14 Ti    0.00000   -0.04505   -0.55534
 15 O    -0.13146   -0.06798    0.08333
 16 O     0.13146   -0.06798    0.08333
 17 O    -0.00000    0.17884   -1.28132
 18 O    -0.00000    0.15891    0.65867
 19 Ti   -0.00000    0.36333   -0.74218
 20 Ir    0.00000   -1.38509   -0.03331
 21 O     0.15500   -0.75086    0.17255
 22 O    -0.15500   -0.75086    0.17255
 23 O    -0.00000    0.35564    0.21529
 24 O     0.00000   -0.00980    2.17344
 25 Ti   -0.00000    0.02187   -3.50554
 26 Ti   -0.00000    0.00413    3.05314
 27 O    -2.46183   -0.00094   -0.96253
 28 O     2.46183   -0.00094   -0.96253
 29 O     0.00000   -0.01597    1.19807
 30 O     0.00000   -0.00929   -1.57369
 31 Ti   -0.00000    0.02656    1.96877
 32 Ti   -0.00000    0.09964   -1.38987
 33 O    -0.82694   -0.04072    0.14538
 34 O     0.82694   -0.04072    0.14538
 35 O     0.00000   -0.01531   -0.84777
 36 O    -0.00000    0.06235    0.29337
 37 Ti    0.00000   -0.57983   -0.04988
 38 Ti    0.00000   -0.09498   -0.63866
 39 O    -0.13532    0.08957    0.06596
 40 O     0.13532    0.08957    0.06596
 41 O    -0.00000    0.18511    0.68704
 42 O    -0.00000    0.22659    0.74598
 43 Ti    0.00000   -0.77780   -0.92513
 44 Ti    0.00000   -0.83047   -2.84283
 45 O    -0.62381    2.08405    1.09701
 46 O     0.62381    2.08405    1.09701
 47 O    -0.00000    0.25568    0.85014
 48 O    -0.00000    0.00398    2.16784
 49 Ti   -0.00000    0.02792   -3.46069
 50 Ti    0.00000   -0.00046    3.05607
 51 O    -2.46601   -0.00197   -0.96418
 52 O     2.46601   -0.00197   -0.96418
 53 O    -0.00000    0.01565    1.12440
 54 O    -0.00000    0.00414   -1.57314
 55 Ti    0.00000   -0.01145    1.97006
 56 Ti    0.00000   -0.13087   -1.24413
 57 O    -0.79152   -0.04151    0.10258
 58 O     0.79152   -0.04151    0.10258
 59 O    -0.00000    0.04187   -0.84941
 60 O     0.00000   -0.08853    0.24558
 61 Ti   -0.00000    0.03547   -0.59637
 62 Ti   -0.00000    0.17983   -0.53923
 63 O     0.01497   -0.03306    0.11018
 64 O    -0.01497   -0.03306    0.11018
 65 O     0.00000   -0.25322    0.71130
 66 O     0.00000   -0.29653    0.55175
 67 Ti   -0.00000    0.46671   -0.92433
 68 Ti   -0.00000    2.75326   -1.15313
 69 O    -0.59331   -1.70356    1.03529
 70 O     0.59331   -1.70356    1.03529
 71 O     0.00000   -0.75444    0.34330
 72 N    -0.00000    0.04498    0.11416
 73 N     0.00000   -0.08516    0.20660
 74 O    -0.00000    0.10417   -0.26561

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    2.349112   24.370728    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.265516   24.029026    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.526255   24.623995    ( 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  08:27:35  -2.24   +inf  -609.532458    3      1      
iter:   2  08:29:36  -3.06  -3.33  -609.558145    3      1      
iter:   3  08:31:36  -3.53  -3.48  -609.547931    3      1      
iter:   4  08:33:37  -3.45  -3.64  -609.541057    3      1      
iter:   5  08:35:37  -3.86  -3.69  -609.542924    3      1      
iter:   6  08:37:39  -4.24  -3.84  -609.550086    3      1      
iter:   7  08:39:40  -4.19  -3.77  -609.543301    3      1      
iter:   8  08:41:41  -4.70  -4.11  -609.543336    2      1      
iter:   9  08:43:42  -4.96  -4.20  -609.542975    2      1      
iter:  10  08:45:42  -5.19  -4.41  -609.543367    2      1      
iter:  11  08:47:44  -5.59  -4.36  -609.542972    2      1      
iter:  12  08:49:46  -5.97  -4.67  -609.543136    2      1      
iter:  13  08:51:47  -6.25  -4.78  -609.543153    2      1      
iter:  14  08:53:47  -6.40  -4.92  -609.543283    2      1      
iter:  15  08:55:48  -6.59  -4.96  -609.543143    2      1      
iter:  16  08:57:50  -7.19  -5.06  -609.543258    2      1      
iter:  17  08:59:52  -7.10  -5.23  -609.543174    2      1      
iter:  18  09:01:54  -7.45  -5.50  -609.543192    2      1      

Converged after 18 iterations.

Dipole moment: (-53.283911, -25.181465, 1.238863) |e|*Ang

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

Kinetic:       +666.344683
Potential:     -813.829299
External:        +0.000000
XC:            -492.903490
Entropy (-ST):   -0.357453
Local:          +31.023640
--------------------------
Free energy:   -609.721919
Extrapolated:  -609.543192

Fermi level: -5.47691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79570    0.21342
  0   296     -5.59077    0.16831
  0   297     -5.52213    0.13581
  0   298     -5.23291    0.01781

  1   295     -5.82875    0.43165
  1   296     -5.58416    0.33114
  1   297     -5.51961    0.26895
  1   298     -5.27347    0.05139



Forces in eV/Ang:
  0 O    -0.00000    0.00545    2.18330
  1 Ti    0.00000   -0.04946   -3.49235
  2 Ti    0.00000   -0.00326    3.05380
  3 O    -2.46464    0.00280   -0.96413
  4 O     2.46464    0.00280   -0.96413
  5 O     0.00000   -0.00078    1.28295
  6 O    -0.00000    0.00670   -1.57273
  7 Ti    0.00000   -0.01182    1.94575
  8 Ti   -0.00000    0.01984   -1.16907
  9 O    -0.77016    0.06853    0.10236
 10 O     0.77016    0.06853    0.10236
 11 O     0.00000   -0.00971   -0.87032
 12 O    -0.00000    0.04159    0.19748
 13 Ti   -0.00000    0.40789   -0.01526
 14 Ti    0.00000   -0.04463   -0.55352
 15 O    -0.13041   -0.06769    0.08332
 16 O     0.13041   -0.06769    0.08332
 17 O    -0.00000    0.17723   -1.27643
 18 O    -0.00000    0.15831    0.65596
 19 Ti   -0.00000    0.36602   -0.73552
 20 Ir    0.00000   -1.37169   -0.04643
 21 O     0.14959   -0.74329    0.17927
 22 O    -0.14959   -0.74329    0.17927
 23 O    -0.00000    0.35422    0.20886
 24 O     0.00000   -0.00979    2.17357
 25 Ti   -0.00000    0.02189   -3.50552
 26 Ti   -0.00000    0.00413    3.05292
 27 O    -2.46172   -0.00094   -0.96243
 28 O     2.46172   -0.00094   -0.96243
 29 O     0.00000   -0.01597    1.19807
 30 O     0.00000   -0.00928   -1.57372
 31 Ti   -0.00000    0.02654    1.96869
 32 Ti   -0.00000    0.09954   -1.39032
 33 O    -0.82704   -0.04074    0.14531
 34 O     0.82704   -0.04074    0.14531
 35 O     0.00000   -0.01533   -0.84801
 36 O    -0.00000    0.06171    0.29351
 37 Ti    0.00000   -0.57580   -0.05086
 38 Ti    0.00000   -0.09469   -0.63642
 39 O    -0.13444    0.08924    0.06598
 40 O     0.13444    0.08924    0.06598
 41 O    -0.00000    0.18426    0.68604
 42 O    -0.00000    0.22622    0.74371
 43 Ti    0.00000   -0.77913   -0.91765
 44 Ti    0.00000   -0.84028   -2.83111
 45 O    -0.62840    2.07699    1.09797
 46 O     0.62840    2.07699    1.09797
 47 O    -0.00000    0.25712    0.84634
 48 O    -0.00000    0.00398    2.16797
 49 Ti   -0.00000    0.02793   -3.46068
 50 Ti    0.00000   -0.00045    3.05585
 51 O    -2.46591   -0.00197   -0.96410
 52 O     2.46591   -0.00197   -0.96410
 53 O    -0.00000    0.01566    1.12446
 54 O    -0.00000    0.00413   -1.57317
 55 Ti    0.00000   -0.01151    1.96992
 56 Ti    0.00000   -0.13085   -1.24489
 57 O    -0.79162   -0.04147    0.10253
 58 O     0.79162   -0.04147    0.10253
 59 O    -0.00000    0.04191   -0.84956
 60 O     0.00000   -0.08763    0.24590
 61 Ti   -0.00000    0.03449   -0.59504
 62 Ti   -0.00000    0.17897   -0.53766
 63 O     0.01528   -0.03295    0.11004
 64 O    -0.01528   -0.03295    0.11004
 65 O     0.00000   -0.25217    0.71152
 66 O     0.00000   -0.29592    0.54964
 67 Ti   -0.00000    0.46510   -0.91978
 68 Ti   -0.00000    2.74689   -1.15021
 69 O    -0.59511   -1.70284    1.03395
 70 O     0.59511   -1.70284    1.03395
 71 O     0.00000   -0.75393    0.34063
 72 N    -0.00000    0.17424   -0.05283
 73 N     0.00000   -0.12370    0.26188
 74 O     0.00000   -0.00075   -0.26657

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    2.349811   24.386422    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.264520   24.047759    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.526038   24.635497    ( 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  09:27:07  -2.82   +inf  -609.539078    3      1      
iter:   2  09:29:08  -3.72  -3.76  -609.546910    3      1      
iter:   3  09:31:08  -4.33  -3.90  -609.544656    2      1      
iter:   4  09:33:08  -4.19  -4.00  -609.543318    3      1      
iter:   5  09:35:10  -4.55  -4.09  -609.543073    3      1      
iter:   6  09:37:10  -5.33  -4.23  -609.544012    2      1      
iter:   7  09:39:11  -5.31  -4.43  -609.543448    3      1      
iter:   8  09:41:12  -5.66  -4.56  -609.543666    2      1      
iter:   9  09:43:14  -5.89  -4.63  -609.543339    2      1      
iter:  10  09:45:14  -6.12  -4.78  -609.543594    3      1      
iter:  11  09:47:15  -6.74  -4.81  -609.543576    2      1      
iter:  12  09:49:16  -6.90  -4.92  -609.543583    2      1      
iter:  13  09:51:16  -6.91  -5.14  -609.543529    2      1      
iter:  14  09:53:17  -7.21  -5.19  -609.543560    2      1      
iter:  15  09:55:18  -7.48  -5.43  -609.543551    2      1      

Converged after 15 iterations.

Dipole moment: (-53.283933, -25.179033, 1.237919) |e|*Ang

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

Kinetic:       +666.351665
Potential:     -813.836545
External:        +0.000000
XC:            -492.903699
Entropy (-ST):   -0.357031
Local:          +31.023543
--------------------------
Free energy:   -609.722066
Extrapolated:  -609.543551

Fermi level: -5.47779

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79665    0.21342
  0   296     -5.59174    0.16835
  0   297     -5.52325    0.13594
  0   298     -5.23335    0.01774

  1   295     -5.82970    0.43166
  1   296     -5.58510    0.33119
  1   297     -5.52069    0.26917
  1   298     -5.27366    0.05108



Forces in eV/Ang:
  0 O    -0.00000    0.00546    2.18316
  1 Ti    0.00000   -0.04944   -3.49277
  2 Ti    0.00000   -0.00326    3.05344
  3 O    -2.46467    0.00280   -0.96411
  4 O     2.46467    0.00280   -0.96411
  5 O     0.00000   -0.00077    1.28336
  6 O    -0.00000    0.00671   -1.57246
  7 Ti    0.00000   -0.01186    1.94555
  8 Ti   -0.00000    0.01981   -1.16985
  9 O    -0.77021    0.06855    0.10249
 10 O     0.77021    0.06855    0.10249
 11 O     0.00000   -0.00973   -0.87033
 12 O    -0.00000    0.04160    0.19832
 13 Ti   -0.00000    0.40625   -0.01612
 14 Ti    0.00000   -0.04479   -0.55321
 15 O    -0.13018   -0.06766    0.08334
 16 O     0.13018   -0.06766    0.08334
 17 O    -0.00000    0.17704   -1.27260
 18 O    -0.00000    0.15831    0.65517
 19 Ti   -0.00000    0.36688   -0.73316
 20 Ir    0.00000   -1.36758   -0.05345
 21 O     0.14685   -0.73993    0.18261
 22 O    -0.14685   -0.73993    0.18261
 23 O    -0.00000    0.35452    0.20731
 24 O     0.00000   -0.00979    2.17343
 25 Ti   -0.00000    0.02188   -3.50596
 26 Ti   -0.00000    0.00413    3.05255
 27 O    -2.46175   -0.00094   -0.96241
 28 O     2.46175   -0.00094   -0.96241
 29 O     0.00000   -0.01597    1.19842
 30 O     0.00000   -0.00929   -1.57345
 31 Ti   -0.00000    0.02654    1.96844
 32 Ti   -0.00000    0.09958   -1.39098
 33 O    -0.82709   -0.04076    0.14543
 34 O     0.82709   -0.04076    0.14543
 35 O     0.00000   -0.01532   -0.84805
 36 O    -0.00000    0.06148    0.29398
 37 Ti    0.00000   -0.57447   -0.05225
 38 Ti    0.00000   -0.09447   -0.63634
 39 O    -0.13422    0.08920    0.06597
 40 O     0.13422    0.08920    0.06597
 41 O    -0.00000    0.18386    0.68637
 42 O    -0.00000    0.22600    0.74321
 43 Ti    0.00000   -0.78114   -0.91533
 44 Ti    0.00000   -0.84126   -2.83544
 45 O    -0.63052    2.07486    1.10047
 46 O     0.63052    2.07486    1.10047
 47 O    -0.00000    0.25739    0.84786
 48 O    -0.00000    0.00398    2.16785
 49 Ti   -0.00000    0.02791   -3.46111
 50 Ti    0.00000   -0.00045    3.05549
 51 O    -2.46593   -0.00197   -0.96407
 52 O     2.46593   -0.00197   -0.96407
 53 O    -0.00000    0.01566    1.12480
 54 O    -0.00000    0.00414   -1.57291
 55 Ti    0.00000   -0.01147    1.96974
 56 Ti    0.00000   -0.13086   -1.24556
 57 O    -0.79168   -0.04146    0.10267
 58 O     0.79168   -0.04146    0.10267
 59 O    -0.00000    0.04191   -0.84958
 60 O     0.00000   -0.08730    0.24627
 61 Ti   -0.00000    0.03493   -0.59536
 62 Ti   -0.00000    0.17890   -0.53735
 63 O     0.01540   -0.03292    0.10998
 64 O    -0.01540   -0.03292    0.10998
 65 O     0.00000   -0.25189    0.71158
 66 O     0.00000   -0.29586    0.54903
 67 Ti   -0.00000    0.46618   -0.91886
 68 Ti   -0.00000    2.74622   -1.14915
 69 O    -0.59524   -1.70258    1.03432
 70 O     0.59524   -1.70258    1.03432
 71 O     0.00000   -0.75431    0.34001
 72 N    -0.00000    0.00157   -0.20157
 73 N    -0.00000    0.00534    0.31117
 74 O    -0.00000    0.12979   -0.21056

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    2.350964   24.386493    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.264495   24.055677    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.524346   24.640651    ( 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  10:19:25  -3.56   +inf  -609.554237    3      1      
iter:   2  10:21:24  -4.22  -3.78  -609.544817    3      1      
iter:   3  10:23:24  -4.60  -3.97  -609.546366    3      1      
iter:   4  10:25:23  -4.72  -4.08  -609.545544    3      1      
iter:   5  10:27:23  -4.82  -4.29  -609.545326    3      1      
iter:   6  10:29:25  -5.22  -4.29  -609.545407    3      1      
iter:   7  10:31:25  -5.40  -4.53  -609.545085    3      1      
iter:   8  10:33:24  -5.77  -4.56  -609.545168    3      1      
iter:   9  10:35:25  -6.06  -4.69  -609.544960    2      1      
iter:  10  10:37:25  -6.45  -4.80  -609.544991    2      1      
iter:  11  10:39:28  -6.94  -4.83  -609.545027    2      1      
iter:  12  10:41:28  -6.94  -4.95  -609.544911    2      1      
iter:  13  10:43:30  -7.11  -5.21  -609.545049    2      1      
iter:  14  10:45:30  -7.54  -5.26  -609.544980    2      1      

Converged after 14 iterations.

Dipole moment: (-53.283926, -25.178284, 1.240940) |e|*Ang

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

Kinetic:       +666.638126
Potential:     -814.053460
External:        +0.000000
XC:            -492.976344
Entropy (-ST):   -0.355693
Local:          +31.024544
--------------------------
Free energy:   -609.722827
Extrapolated:  -609.544980

Fermi level: -5.47475

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79375    0.21344
  0   296     -5.58928    0.16859
  0   297     -5.52081    0.13626
  0   298     -5.22860    0.01747

  1   295     -5.82682    0.43168
  1   296     -5.58258    0.33163
  1   297     -5.51816    0.26971
  1   298     -5.26819    0.04999



Forces in eV/Ang:
  0 O    -0.00000    0.00545    2.18366
  1 Ti    0.00000   -0.04941   -3.49250
  2 Ti    0.00000   -0.00326    3.05396
  3 O    -2.46465    0.00280   -0.96411
  4 O     2.46465    0.00280   -0.96411
  5 O     0.00000   -0.00078    1.28350
  6 O    -0.00000    0.00670   -1.57236
  7 Ti    0.00000   -0.01194    1.94529
  8 Ti   -0.00000    0.01980   -1.17036
  9 O    -0.77021    0.06856    0.10260
 10 O     0.77021    0.06856    0.10260
 11 O     0.00000   -0.00970   -0.86988
 12 O    -0.00000    0.04182    0.19931
 13 Ti   -0.00000    0.40597   -0.01615
 14 Ti    0.00000   -0.04485   -0.55413
 15 O    -0.13052   -0.06771    0.08343
 16 O     0.13052   -0.06771    0.08343
 17 O    -0.00000    0.17760   -1.27330
 18 O    -0.00000    0.15858    0.65624
 19 Ti   -0.00000    0.36656   -0.73388
 20 Ir    0.00000   -1.36879   -0.05402
 21 O     0.14636   -0.73881    0.18621
 22 O    -0.14636   -0.73881    0.18621
 23 O    -0.00000    0.35600    0.20836
 24 O     0.00000   -0.00980    2.17395
 25 Ti   -0.00000    0.02187   -3.50570
 26 Ti   -0.00000    0.00413    3.05309
 27 O    -2.46173   -0.00094   -0.96242
 28 O     2.46173   -0.00094   -0.96242
 29 O     0.00000   -0.01597    1.19856
 30 O     0.00000   -0.00930   -1.57336
 31 Ti   -0.00000    0.02659    1.96819
 32 Ti   -0.00000    0.09966   -1.39148
 33 O    -0.82709   -0.04076    0.14555
 34 O     0.82709   -0.04076    0.14555
 35 O     0.00000   -0.01533   -0.84760
 36 O    -0.00000    0.06145    0.29508
 37 Ti    0.00000   -0.57500   -0.05336
 38 Ti    0.00000   -0.09460   -0.63742
 39 O    -0.13450    0.08934    0.06608
 40 O     0.13450    0.08934    0.06608
 41 O    -0.00000    0.18392    0.68771
 42 O    -0.00000    0.22614    0.74431
 43 Ti    0.00000   -0.78212   -0.91582
 44 Ti    0.00000   -0.84100   -2.84424
 45 O    -0.63194    2.07454    1.10797
 46 O     0.63194    2.07454    1.10797
 47 O    -0.00000    0.25630    0.85040
 48 O    -0.00000    0.00398    2.16837
 49 Ti   -0.00000    0.02789   -3.46081
 50 Ti    0.00000   -0.00045    3.05603
 51 O    -2.46592   -0.00197   -0.96407
 52 O     2.46592   -0.00197   -0.96407
 53 O    -0.00000    0.01567    1.12489
 54 O    -0.00000    0.00416   -1.57282
 55 Ti    0.00000   -0.01144    1.96955
 56 Ti    0.00000   -0.13092   -1.24593
 57 O    -0.79170   -0.04147    0.10279
 58 O     0.79170   -0.04147    0.10279
 59 O    -0.00000    0.04190   -0.84918
 60 O     0.00000   -0.08729    0.24690
 61 Ti   -0.00000    0.03554   -0.59629
 62 Ti   -0.00000    0.17919   -0.53809
 63 O     0.01539   -0.03303    0.11010
 64 O    -0.01539   -0.03303    0.11010
 65 O     0.00000   -0.25225    0.71179
 66 O     0.00000   -0.29624    0.54991
 67 Ti   -0.00000    0.46755   -0.92040
 68 Ti   -0.00000    2.74822   -1.14950
 69 O    -0.59409   -1.70248    1.03588
 70 O     0.59409   -1.70248    1.03588
 71 O     0.00000   -0.75467    0.34051
 72 N     0.00000   -0.01008   -0.12963
 73 N     0.00000   -0.09761    0.22992
 74 O    -0.00000    0.23486   -0.22115

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    2.353166   24.401348    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.262767   24.090905    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.522925   24.664930    ( 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  11:08:56  -2.35   +inf  -609.549067    4      1      
iter:   2  11:10:56  -3.21  -3.60  -609.552098    3      1      
iter:   3  11:12:58  -3.55  -3.67  -609.546284    3      1      
iter:   4  11:14:57  -3.67  -3.82  -609.548977    3      1      
iter:   5  11:16:58  -4.29  -3.87  -609.547733    3      1      
iter:   6  11:19:00  -4.33  -4.03  -609.546997    3      1      
iter:   7  11:21:01  -4.44  -4.13  -609.546906    3      1      
iter:   8  11:23:00  -4.92  -4.29  -609.547093    3      1      
iter:   9  11:25:03  -5.26  -4.40  -609.546702    2      1      
iter:  10  11:27:04  -5.77  -4.48  -609.546894    2      1      
iter:  11  11:29:04  -6.01  -4.53  -609.546622    2      1      
iter:  12  11:31:06  -6.15  -4.73  -609.546865    2      1      
iter:  13  11:33:08  -6.67  -4.80  -609.546869    2      1      
iter:  14  11:35:09  -6.71  -4.91  -609.546815    2      1      
iter:  15  11:37:10  -6.76  -5.01  -609.546897    2      1      
iter:  16  11:39:12  -7.13  -5.29  -609.546833    2      1      
iter:  17  11:41:13  -7.53  -5.42  -609.546865    2      1      

Converged after 17 iterations.

Dipole moment: (-53.283914, -25.177475, 1.241507) |e|*Ang

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

Kinetic:       +667.019206
Potential:     -814.360312
External:        +0.000000
XC:            -493.053184
Entropy (-ST):   -0.352818
Local:          +31.023834
--------------------------
Free energy:   -609.723274
Extrapolated:  -609.546865

Fermi level: -5.47387

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79326    0.21347
  0   296     -5.58943    0.16901
  0   297     -5.52133    0.13699
  0   298     -5.22418    0.01691

  1   295     -5.82627    0.43172
  1   296     -5.58262    0.33241
  1   297     -5.51848    0.27098
  1   298     -5.26206    0.04771



Forces in eV/Ang:
  0 O    -0.00000    0.00545    2.18389
  1 Ti    0.00000   -0.04937   -3.49316
  2 Ti    0.00000   -0.00325    3.05373
  3 O    -2.46480    0.00280   -0.96368
  4 O     2.46480    0.00280   -0.96368
  5 O     0.00000   -0.00077    1.28468
  6 O    -0.00000    0.00673   -1.57186
  7 Ti    0.00000   -0.01193    1.94508
  8 Ti   -0.00000    0.01978   -1.17168
  9 O    -0.77032    0.06859    0.10287
 10 O     0.77032    0.06859    0.10287
 11 O     0.00000   -0.00967   -0.86944
 12 O    -0.00000    0.04224    0.20172
 13 Ti   -0.00000    0.40490   -0.01640
 14 Ti    0.00000   -0.04514   -0.55535
 15 O    -0.13059   -0.06778    0.08331
 16 O     0.13059   -0.06778    0.08331
 17 O    -0.00000    0.17855   -1.26888
 18 O    -0.00000    0.15915    0.65694
 19 Ti   -0.00000    0.36622   -0.73357
 20 Ir    0.00000   -1.36755   -0.07959
 21 O     0.14342   -0.73485    0.19124
 22 O    -0.14342   -0.73485    0.19124
 23 O    -0.00000    0.35735    0.20815
 24 O     0.00000   -0.00979    2.17416
 25 Ti   -0.00000    0.02188   -3.50638
 26 Ti   -0.00000    0.00412    3.05287
 27 O    -2.46189   -0.00094   -0.96198
 28 O     2.46189   -0.00094   -0.96198
 29 O     0.00000   -0.01596    1.19975
 30 O     0.00000   -0.00932   -1.57289
 31 Ti   -0.00000    0.02657    1.96794
 32 Ti   -0.00000    0.09961   -1.39292
 33 O    -0.82721   -0.04074    0.14584
 34 O     0.82721   -0.04074    0.14584
 35 O     0.00000   -0.01532   -0.84718
 36 O    -0.00000    0.06120    0.29720
 37 Ti    0.00000   -0.57523   -0.05595
 38 Ti    0.00000   -0.09491   -0.63888
 39 O    -0.13435    0.08965    0.06600
 40 O     0.13435    0.08965    0.06600
 41 O    -0.00000    0.18357    0.69079
 42 O    -0.00000    0.22586    0.74513
 43 Ti    0.00000   -0.78432   -0.91672
 44 Ti    0.00000   -0.83827   -2.86083
 45 O    -0.63461    2.07441    1.11217
 46 O     0.63461    2.07441    1.11217
 47 O    -0.00000    0.25598    0.85212
 48 O    -0.00000    0.00397    2.16860
 49 Ti   -0.00000    0.02784   -3.46150
 50 Ti    0.00000   -0.00046    3.05581
 51 O    -2.46606   -0.00197   -0.96364
 52 O     2.46606   -0.00197   -0.96364
 53 O    -0.00000    0.01567    1.12592
 54 O    -0.00000    0.00415   -1.57236
 55 Ti    0.00000   -0.01142    1.96927
 56 Ti    0.00000   -0.13086   -1.24716
 57 O    -0.79181   -0.04149    0.10302
 58 O     0.79181   -0.04149    0.10302
 59 O    -0.00000    0.04184   -0.84891
 60 O     0.00000   -0.08700    0.24802
 61 Ti   -0.00000    0.03683   -0.59755
 62 Ti   -0.00000    0.17988   -0.53877
 63 O     0.01586   -0.03327    0.11013
 64 O    -0.01586   -0.03327    0.11013
 65 O     0.00000   -0.25264    0.71234
 66 O     0.00000   -0.29652    0.55010
 67 Ti   -0.00000    0.46972   -0.92200
 68 Ti   -0.00000    2.74926   -1.15027
 69 O    -0.59333   -1.70306    1.03589
 70 O     0.59333   -1.70306    1.03589
 71 O     0.00000   -0.75517    0.34057
 72 N    -0.00000    0.03214    0.04877
 73 N     0.00000   -0.26603    0.15711
 74 O    -0.00000    0.33009   -0.26615

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    2.355159   24.419955    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.260790   24.128701    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.522162   24.690502    ( 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  -2.29   +inf  -609.545567    4      1      
iter:   2  12:17:47  -3.17  -3.52  -609.556604    3      1      
iter:   3  12:19:50  -3.68  -3.63  -609.550598    2      1      
iter:   4  12:21:52  -3.62  -3.73  -609.549668    3      1      
iter:   5  12:23:53  -4.11  -3.87  -609.549695    3      1      
iter:   6  12:25:54  -4.40  -3.95  -609.550026    3      1      
iter:   7  12:27:55  -4.40  -4.12  -609.548647    3      1      
iter:   8  12:29:58  -5.02  -4.35  -609.548957    2      1      
iter:   9  12:31:59  -5.32  -4.41  -609.548349    2      1      
iter:  10  12:34:00  -5.49  -4.51  -609.548948    2      1      
iter:  11  12:36:02  -6.02  -4.58  -609.548804    2      1      
iter:  12  12:38:03  -6.19  -4.68  -609.548784    2      1      
iter:  13  12:40:05  -6.70  -4.82  -609.548910    2      1      
iter:  14  12:42:07  -6.43  -4.94  -609.548793    2      1      
iter:  15  12:44:10  -6.93  -5.17  -609.548852    2      1      
iter:  16  12:46:12  -7.16  -5.21  -609.548783    2      1      
iter:  17  12:48:13  -7.50  -5.39  -609.548848    2      1      

Converged after 17 iterations.

Dipole moment: (-53.283900, -25.175467, 1.238373) |e|*Ang

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

Kinetic:       +667.239112
Potential:     -814.536926
External:        +0.000000
XC:            -493.096138
Entropy (-ST):   -0.350947
Local:          +31.020578
--------------------------
Free energy:   -609.724322
Extrapolated:  -609.548848

Fermi level: -5.47677

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79621    0.21347
  0   296     -5.59298    0.16927
  0   297     -5.52523    0.13752
  0   298     -5.22481    0.01656

  1   295     -5.82919    0.43172
  1   296     -5.58612    0.33291
  1   297     -5.52224    0.27189
  1   298     -5.26129    0.04617



Forces in eV/Ang:
  0 O    -0.00000    0.00546    2.18408
  1 Ti    0.00000   -0.04933   -3.49403
  2 Ti    0.00000   -0.00325    3.05306
  3 O    -2.46489    0.00280   -0.96368
  4 O     2.46489    0.00280   -0.96368
  5 O     0.00000   -0.00077    1.28533
  6 O    -0.00000    0.00674   -1.57144
  7 Ti    0.00000   -0.01199    1.94457
  8 Ti   -0.00000    0.01978   -1.17297
  9 O    -0.77037    0.06862    0.10301
 10 O     0.77037    0.06862    0.10301
 11 O     0.00000   -0.00964   -0.86914
 12 O    -0.00000    0.04253    0.20372
 13 Ti   -0.00000    0.40320   -0.01709
 14 Ti    0.00000   -0.04528   -0.55564
 15 O    -0.13054   -0.06779    0.08324
 16 O     0.13054   -0.06779    0.08324
 17 O    -0.00000    0.17871   -1.26513
 18 O    -0.00000    0.15949    0.65681
 19 Ti   -0.00000    0.36674   -0.73057
 20 Ir    0.00000   -1.36350   -0.09881
 21 O     0.13988   -0.73033    0.19724
 22 O    -0.13988   -0.73033    0.19724
 23 O    -0.00000    0.35836    0.20566
 24 O     0.00000   -0.00980    2.17436
 25 Ti   -0.00000    0.02189   -3.50727
 26 Ti   -0.00000    0.00412    3.05221
 27 O    -2.46199   -0.00094   -0.96198
 28 O     2.46199   -0.00094   -0.96198
 29 O     0.00000   -0.01596    1.20036
 30 O     0.00000   -0.00934   -1.57247
 31 Ti   -0.00000    0.02661    1.96744
 32 Ti   -0.00000    0.09964   -1.39419
 33 O    -0.82726   -0.04075    0.14600
 34 O     0.82726   -0.04075    0.14600
 35 O     0.00000   -0.01533   -0.84688
 36 O    -0.00000    0.06084    0.29891
 37 Ti    0.00000   -0.57437   -0.05828
 38 Ti    0.00000   -0.09500   -0.63934
 39 O    -0.13415    0.08985    0.06602
 40 O     0.13415    0.08985    0.06602
 41 O    -0.00000    0.18305    0.69299
 42 O    -0.00000    0.22556    0.74532
 43 Ti    0.00000   -0.78677   -0.91445
 44 Ti    0.00000   -0.83714   -2.87222
 45 O    -0.63787    2.07261    1.11734
 46 O     0.63787    2.07261    1.11734
 47 O    -0.00000    0.25600    0.85289
 48 O    -0.00000    0.00397    2.16882
 49 Ti   -0.00000    0.02780   -3.46235
 50 Ti    0.00000   -0.00046    3.05515
 51 O    -2.46615   -0.00197   -0.96364
 52 O     2.46615   -0.00197   -0.96364
 53 O    -0.00000    0.01568    1.12644
 54 O    -0.00000    0.00415   -1.57195
 55 Ti    0.00000   -0.01141    1.96880
 56 Ti    0.00000   -0.13089   -1.24829
 57 O    -0.79188   -0.04151    0.10317
 58 O     0.79188   -0.04151    0.10317
 59 O    -0.00000    0.04181   -0.84871
 60 O     0.00000   -0.08667    0.24899
 61 Ti   -0.00000    0.03779   -0.59836
 62 Ti   -0.00000    0.18014   -0.53882
 63 O     0.01619   -0.03347    0.11016
 64 O    -0.01619   -0.03347    0.11016
 65 O     0.00000   -0.25277    0.71274
 66 O     0.00000   -0.29674    0.54976
 67 Ti   -0.00000    0.47134   -0.92116
 68 Ti   -0.00000    2.74934   -1.14914
 69 O    -0.59304   -1.70308    1.03650
 70 O     0.59304   -1.70308    1.03650
 71 O     0.00000   -0.75567    0.33948
 72 N    -0.00000    0.06492    0.22156
 73 N     0.00000   -0.39503    0.03076
 74 O    -0.00000    0.49349   -0.24204

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O    O                
                 N                
          O     N   Ti            
           Ti   O Ti  O           
        OTi   O     O             
          O                       
       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    2.356635   24.443076    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.258822   24.166919    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.523150   24.717237    ( 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  13:08:01  -2.25   +inf  -609.539350    4      1      
iter:   2  13:10:02  -3.15  -3.35  -609.564001    3      1      
iter:   3  13:12:03  -3.73  -3.50  -609.553964    3      1      
iter:   4  13:14:03  -3.64  -3.67  -609.548067    3      1      
iter:   5  13:16:03  -3.97  -3.71  -609.549436    3      1      
iter:   6  13:18:05  -4.46  -3.89  -609.555202    3      1      
iter:   7  13:20:06  -4.36  -3.84  -609.549583    3      1      
iter:   8  13:22:07  -5.09  -4.26  -609.549733    2      1      
iter:   9  13:24:07  -5.36  -4.34  -609.549451    2      1      
iter:  10  13:26:10  -5.41  -4.51  -609.549856    2      1      
iter:  11  13:28:12  -5.81  -4.46  -609.549712    3      1      
iter:  12  13:30:14  -6.24  -4.68  -609.549813    2      1      
iter:  13  13:32:15  -6.40  -4.75  -609.549626    2      1      
iter:  14  13:34:17  -6.61  -4.95  -609.549826    2      1      
iter:  15  13:36:19  -6.76  -5.11  -609.549661    2      1      
iter:  16  13:38:22  -7.10  -5.16  -609.549774    2      1      
iter:  17  13:40:23  -7.51  -5.22  -609.549750    2      1      

Converged after 17 iterations.

Dipole moment: (-53.283881, -25.173915, 1.232544) |e|*Ang

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

Kinetic:       +667.211180
Potential:     -814.526565
External:        +0.000000
XC:            -493.077943
Entropy (-ST):   -0.350013
Local:          +31.018585
--------------------------
Free energy:   -609.724757
Extrapolated:  -609.549750

Fermi level: -5.48211

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80162    0.21348
  0   296     -5.59856    0.16937
  0   297     -5.53112    0.13781
  0   298     -5.22914    0.01640

  1   295     -5.83460    0.43173
  1   296     -5.59167    0.33308
  1   297     -5.52804    0.27238
  1   298     -5.26473    0.04539



Forces in eV/Ang:
  0 O    -0.00000    0.00546    2.18442
  1 Ti    0.00000   -0.04930   -3.49413
  2 Ti    0.00000   -0.00325    3.05265
  3 O    -2.46507    0.00280   -0.96371
  4 O     2.46507    0.00280   -0.96371
  5 O     0.00000   -0.00078    1.28578
  6 O    -0.00000    0.00674   -1.57122
  7 Ti    0.00000   -0.01204    1.94457
  8 Ti   -0.00000    0.01972   -1.17379
  9 O    -0.77041    0.06862    0.10310
 10 O     0.77041    0.06862    0.10310
 11 O     0.00000   -0.00962   -0.86898
 12 O    -0.00000    0.04266    0.20531
 13 Ti   -0.00000    0.40117   -0.01791
 14 Ti    0.00000   -0.04567   -0.55528
 15 O    -0.13023   -0.06777    0.08330
 16 O     0.13023   -0.06777    0.08330
 17 O    -0.00000    0.17803   -1.26112
 18 O    -0.00000    0.15928    0.65605
 19 Ti   -0.00000    0.36755   -0.72742
 20 Ir    0.00000   -1.35781   -0.11688
 21 O     0.13596   -0.72547    0.20323
 22 O    -0.13596   -0.72547    0.20323
 23 O    -0.00000    0.35838    0.20154
 24 O     0.00000   -0.00980    2.17470
 25 Ti   -0.00000    0.02189   -3.50738
 26 Ti   -0.00000    0.00412    3.05180
 27 O    -2.46216   -0.00095   -0.96202
 28 O     2.46216   -0.00095   -0.96202
 29 O     0.00000   -0.01595    1.20078
 30 O     0.00000   -0.00934   -1.57225
 31 Ti   -0.00000    0.02662    1.96736
 32 Ti   -0.00000    0.09968   -1.39496
 33 O    -0.82729   -0.04076    0.14606
 34 O     0.82729   -0.04076    0.14606
 35 O     0.00000   -0.01534   -0.84671
 36 O    -0.00000    0.06045    0.30010
 37 Ti    0.00000   -0.57294   -0.06047
 38 Ti    0.00000   -0.09473   -0.63927
 39 O    -0.13378    0.08990    0.06603
 40 O     0.13378    0.08990    0.06603
 41 O    -0.00000    0.18259    0.69397
 42 O    -0.00000    0.22543    0.74461
 43 Ti    0.00000   -0.78952   -0.91140
 44 Ti    0.00000   -0.83776   -2.87890
 45 O    -0.64103    2.06947    1.12083
 46 O     0.64103    2.06947    1.12083
 47 O    -0.00000    0.25655    0.85136
 48 O    -0.00000    0.00397    2.16918
 49 Ti   -0.00000    0.02777   -3.46242
 50 Ti    0.00000   -0.00046    3.05475
 51 O    -2.46633   -0.00197   -0.96368
 52 O     2.46633   -0.00197   -0.96368
 53 O    -0.00000    0.01570    1.12680
 54 O    -0.00000    0.00416   -1.57174
 55 Ti    0.00000   -0.01136    1.96880
 56 Ti    0.00000   -0.13087   -1.24896
 57 O    -0.79192   -0.04149    0.10326
 58 O     0.79192   -0.04149    0.10326
 59 O    -0.00000    0.04180   -0.84856
 60 O     0.00000   -0.08626    0.24976
 61 Ti   -0.00000    0.03867   -0.59871
 62 Ti   -0.00000    0.18026   -0.53818
 63 O     0.01650   -0.03352    0.11021
 64 O    -0.01650   -0.03352    0.11021
 65 O     0.00000   -0.25250    0.71324
 66 O     0.00000   -0.29668    0.54924
 67 Ti   -0.00000    0.47294   -0.92010
 68 Ti   -0.00000    2.74812   -1.14819
 69 O    -0.59337   -1.70287    1.03622
 70 O     0.59337   -1.70287    1.03622
 71 O     0.00000   -0.75591    0.33712
 72 N    -0.00000    0.07999    0.27638
 73 N     0.00000   -0.35630   -0.00941
 74 O    -0.00000    0.47928   -0.39182

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    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    2.357487   24.467686    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.258039   24.201931    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.524535   24.740949    ( 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  13:58:52  -2.31   +inf  -609.543915    4      1      
iter:   2  14:00:53  -3.22  -3.44  -609.560572    3      1      
iter:   3  14:02:55  -3.81  -3.58  -609.552202    3      1      
iter:   4  14:04:57  -3.67  -3.73  -609.549746    3      1      
iter:   5  14:06:58  -4.18  -3.81  -609.550379    3      1      
iter:   6  14:09:00  -4.55  -3.97  -609.552728    3      1      
iter:   7  14:11:01  -4.45  -3.99  -609.549665    3      1      
iter:   8  14:13:02  -5.18  -4.38  -609.549800    2      1      
iter:   9  14:15:03  -5.39  -4.42  -609.549456    3      1      
iter:  10  14:17:04  -5.55  -4.51  -609.549926    2      1      
iter:  11  14:19:07  -5.98  -4.56  -609.549780    2      1      
iter:  12  14:21:07  -6.34  -4.69  -609.549839    2      1      
iter:  13  14:23:09  -6.45  -4.79  -609.549775    2      1      
iter:  14  14:25:11  -6.89  -5.07  -609.549801    2      1      
iter:  15  14:27:13  -6.89  -5.14  -609.549844    2      1      
iter:  16  14:29:11  -7.38  -5.35  -609.549774    2      1      
iter:  17  14:31:12  -7.73  -5.41  -609.549800    2      1      

Converged after 17 iterations.

Dipole moment: (-53.283901, -25.171493, 1.226511) |e|*Ang

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

Kinetic:       +667.241700
Potential:     -814.561531
External:        +0.000000
XC:            -493.075171
Entropy (-ST):   -0.349661
Local:          +31.020033
--------------------------
Free energy:   -609.724630
Extrapolated:  -609.549800

Fermi level: -5.48786

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80719    0.21346
  0   296     -5.60439    0.16940
  0   297     -5.53719    0.13797
  0   298     -5.23454    0.01635

  1   295     -5.84016    0.43170
  1   296     -5.59750    0.33315
  1   297     -5.53407    0.27267
  1   298     -5.26961    0.04504



Forces in eV/Ang:
  0 O    -0.00000    0.00546    2.18454
  1 Ti    0.00000   -0.04929   -3.49453
  2 Ti    0.00000   -0.00325    3.05229
  3 O    -2.46497    0.00280   -0.96359
  4 O     2.46497    0.00280   -0.96359
  5 O     0.00000   -0.00078    1.28614
  6 O    -0.00000    0.00673   -1.57102
  7 Ti    0.00000   -0.01205    1.94434
  8 Ti   -0.00000    0.01973   -1.17453
  9 O    -0.77047    0.06862    0.10319
 10 O     0.77047    0.06862    0.10319
 11 O     0.00000   -0.00964   -0.86900
 12 O    -0.00000    0.04267    0.20647
 13 Ti   -0.00000    0.39944   -0.01894
 14 Ti    0.00000   -0.04571   -0.55470
 15 O    -0.12986   -0.06772    0.08319
 16 O     0.12986   -0.06772    0.08319
 17 O    -0.00000    0.17691   -1.25880
 18 O    -0.00000    0.15914    0.65464
 19 Ti   -0.00000    0.36863   -0.72337
 20 Ir    0.00000   -1.35009   -0.12837
 21 O     0.13254   -0.72103    0.20876
 22 O    -0.13254   -0.72103    0.20876
 23 O    -0.00000    0.35853    0.19817
 24 O     0.00000   -0.00980    2.17481
 25 Ti   -0.00000    0.02189   -3.50779
 26 Ti   -0.00000    0.00412    3.05144
 27 O    -2.46207   -0.00095   -0.96190
 28 O     2.46207   -0.00095   -0.96190
 29 O     0.00000   -0.01595    1.20109
 30 O     0.00000   -0.00934   -1.57206
 31 Ti   -0.00000    0.02664    1.96714
 32 Ti   -0.00000    0.09967   -1.39560
 33 O    -0.82736   -0.04077    0.14616
 34 O     0.82736   -0.04077    0.14616
 35 O     0.00000   -0.01533   -0.84676
 36 O    -0.00000    0.06009    0.30085
 37 Ti    0.00000   -0.57127   -0.06203
 38 Ti    0.00000   -0.09460   -0.63869
 39 O    -0.13339    0.08985    0.06592
 40 O     0.13339    0.08985    0.06592
 41 O    -0.00000    0.18218    0.69440
 42 O    -0.00000    0.22528    0.74345
 43 Ti    0.00000   -0.79133   -0.90682
 44 Ti    0.00000   -0.83990   -2.88138
 45 O    -0.64432    2.06608    1.12505
 46 O     0.64432    2.06608    1.12505
 47 O    -0.00000    0.25685    0.85054
 48 O    -0.00000    0.00397    2.16930
 49 Ti   -0.00000    0.02775   -3.46282
 50 Ti    0.00000   -0.00046    3.05439
 51 O    -2.46623   -0.00196   -0.96356
 52 O     2.46623   -0.00196   -0.96356
 53 O    -0.00000    0.01570    1.12710
 54 O    -0.00000    0.00416   -1.57154
 55 Ti    0.00000   -0.01136    1.96858
 56 Ti    0.00000   -0.13087   -1.24960
 57 O    -0.79199   -0.04148    0.10336
 58 O     0.79199   -0.04148    0.10336
 59 O    -0.00000    0.04180   -0.84862
 60 O     0.00000   -0.08585    0.25023
 61 Ti   -0.00000    0.03889   -0.59874
 62 Ti   -0.00000    0.18013   -0.53755
 63 O     0.01676   -0.03352    0.11008
 64 O    -0.01676   -0.03352    0.11008
 65 O     0.00000   -0.25221    0.71321
 66 O     0.00000   -0.29661    0.54794
 67 Ti   -0.00000    0.47347   -0.91787
 68 Ti   -0.00000    2.74600   -1.14644
 69 O    -0.59386   -1.70265    1.03612
 70 O     0.59386   -1.70265    1.03612
 71 O     0.00000   -0.75600    0.33510
 72 N    -0.00000    0.18335    0.39839
 73 N     0.00000   -0.50892   -0.01593
 74 O    -0.00000    0.38099   -0.35062

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    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    2.358055   24.495088    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.256629   24.238258    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.525746   24.765577    ( 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  14:54:15  -2.26   +inf  -609.542054    4      1      
iter:   2  14:56:16  -3.17  -3.40  -609.562815    3      1      
iter:   3  14:58:16  -3.79  -3.54  -609.554149    3      1      
iter:   4  15:00:17  -3.68  -3.70  -609.549682    2      1      
iter:   5  15:02:16  -4.06  -3.75  -609.550585    3      1      
iter:   6  15:04:16  -4.55  -3.93  -609.554845    3      1      
iter:   7  15:06:17  -4.43  -3.90  -609.550410    3      1      
iter:   8  15:08:19  -5.15  -4.30  -609.550546    2      1      
iter:   9  15:10:19  -5.35  -4.37  -609.550258    3      1      
iter:  10  15:12:21  -5.52  -4.46  -609.550689    2      1      
iter:  11  15:14:21  -5.84  -4.51  -609.550527    2      1      
iter:  12  15:16:23  -6.30  -4.73  -609.550661    2      1      
iter:  13  15:18:24  -6.44  -4.78  -609.550459    2      1      
iter:  14  15:20:25  -6.45  -5.05  -609.550563    2      1      
iter:  15  15:22:27  -7.01  -5.05  -609.550447    2      1      
iter:  16  15:24:27  -7.26  -5.26  -609.550532    2      1      
iter:  17  15:26:28  -7.88  -5.35  -609.550517    2      1      

Converged after 17 iterations.

Dipole moment: (-53.283906, -25.169060, 1.220031) |e|*Ang

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

Kinetic:       +667.204547
Potential:     -814.542714
External:        +0.000000
XC:            -493.056824
Entropy (-ST):   -0.349698
Local:          +31.019323
--------------------------
Free energy:   -609.725366
Extrapolated:  -609.550517

Fermi level: -5.49408

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.81321    0.21345
  0   296     -5.61053    0.16937
  0   297     -5.54354    0.13804
  0   298     -5.24089    0.01637

  1   295     -5.84618    0.43168
  1   296     -5.60366    0.33310
  1   297     -5.54040    0.27279
  1   298     -5.27566    0.04497



Forces in eV/Ang:
  0 O    -0.00000    0.00546    2.18458
  1 Ti    0.00000   -0.04927   -3.49482
  2 Ti    0.00000   -0.00325    3.05180
  3 O    -2.46495    0.00280   -0.96368
  4 O     2.46495    0.00280   -0.96368
  5 O     0.00000   -0.00078    1.28633
  6 O    -0.00000    0.00673   -1.57092
  7 Ti    0.00000   -0.01206    1.94417
  8 Ti   -0.00000    0.01975   -1.17514
  9 O    -0.77052    0.06863    0.10318
 10 O     0.77052    0.06863    0.10318
 11 O     0.00000   -0.00963   -0.86906
 12 O    -0.00000    0.04269    0.20744
 13 Ti   -0.00000    0.39765   -0.01998
 14 Ti    0.00000   -0.04565   -0.55387
 15 O    -0.12941   -0.06760    0.08316
 16 O     0.12941   -0.06760    0.08316
 17 O    -0.00000    0.17561   -1.25558
 18 O    -0.00000    0.15900    0.65324
 19 Ti   -0.00000    0.37018   -0.71895
 20 Ir    0.00000   -1.34170   -0.14036
 21 O     0.12914   -0.71678    0.21360
 22 O    -0.12914   -0.71678    0.21360
 23 O    -0.00000    0.35842    0.19393
 24 O     0.00000   -0.00980    2.17484
 25 Ti   -0.00000    0.02189   -3.50808
 26 Ti   -0.00000    0.00411    3.05095
 27 O    -2.46205   -0.00095   -0.96199
 28 O     2.46205   -0.00095   -0.96199
 29 O     0.00000   -0.01595    1.20123
 30 O     0.00000   -0.00934   -1.57195
 31 Ti   -0.00000    0.02665    1.96698
 32 Ti   -0.00000    0.09966   -1.39608
 33 O    -0.82740   -0.04077    0.14615
 34 O     0.82740   -0.04077    0.14615
 35 O     0.00000   -0.01534   -0.84681
 36 O    -0.00000    0.05966    0.30143
 37 Ti    0.00000   -0.56937   -0.06339
 38 Ti    0.00000   -0.09447   -0.63785
 39 O    -0.13294    0.08978    0.06593
 40 O     0.13294    0.08978    0.06593
 41 O    -0.00000    0.18164    0.69444
 42 O    -0.00000    0.22502    0.74236
 43 Ti    0.00000   -0.79334   -0.90220
 44 Ti    0.00000   -0.84167   -2.88483
 45 O    -0.64724    2.06265    1.12754
 46 O     0.64724    2.06265    1.12754
 47 O    -0.00000    0.25752    0.84935
 48 O    -0.00000    0.00398    2.16934
 49 Ti   -0.00000    0.02774   -3.46309
 50 Ti    0.00000   -0.00046    3.05390
 51 O    -2.46621   -0.00196   -0.96365
 52 O     2.46621   -0.00196   -0.96365
 53 O    -0.00000    0.01570    1.12722
 54 O    -0.00000    0.00416   -1.57143
 55 Ti    0.00000   -0.01137    1.96842
 56 Ti    0.00000   -0.13089   -1.25012
 57 O    -0.79205   -0.04147    0.10336
 58 O     0.79205   -0.04147    0.10336
 59 O    -0.00000    0.04181   -0.84868
 60 O     0.00000   -0.08546    0.25058
 61 Ti   -0.00000    0.03902   -0.59855
 62 Ti   -0.00000    0.17988   -0.53676
 63 O     0.01700   -0.03355    0.11002
 64 O    -0.01700   -0.03355    0.11002
 65 O     0.00000   -0.25182    0.71333
 66 O     0.00000   -0.29646    0.54677
 67 Ti   -0.00000    0.47378   -0.91538
 68 Ti   -0.00000    2.74348   -1.14481
 69 O    -0.59446   -1.70248    1.03588
 70 O     0.59446   -1.70248    1.03588
 71 O     0.00000   -0.75624    0.33307
 72 N    -0.00000    0.19086    0.37944
 73 N     0.00000   -0.52236   -0.06179
 74 O    -0.00000    0.38836   -0.34859

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    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    2.357815   24.523802    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.254183   24.271115    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.528222   24.788453    ( 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  15:55:59  -2.28   +inf  -609.536118    4      1      
iter:   2  15:57:59  -3.17  -3.23  -609.573650    4      1      
iter:   3  16:00:00  -3.79  -3.40  -609.560040    3      1      
iter:   4  16:02:00  -3.80  -3.57  -609.549794    3      1      
iter:   5  16:04:00  -3.93  -3.61  -609.548651    3      1      
iter:   6  16:06:01  -4.29  -3.72  -609.566035    3      1      
iter:   7  16:08:01  -4.29  -3.61  -609.552361    3      1      
iter:   8  16:10:01  -4.99  -4.11  -609.552725    2      1      
iter:   9  16:12:02  -5.25  -4.21  -609.552460    2      1      
iter:  10  16:14:02  -5.38  -4.38  -609.552811    2      1      
iter:  11  16:16:02  -5.58  -4.42  -609.552403    2      1      
iter:  12  16:18:04  -5.98  -4.52  -609.552715    2      1      
iter:  13  16:20:04  -6.20  -4.65  -609.552608    2      1      
iter:  14  16:22:06  -6.44  -4.81  -609.552789    2      1      
iter:  15  16:24:06  -6.70  -4.89  -609.552796    2      1      
iter:  16  16:26:07  -6.87  -5.01  -609.552679    2      1      
iter:  17  16:28:11  -7.47  -5.16  -609.552727    2      1      

Converged after 17 iterations.

Dipole moment: (-53.283892, -25.168922, 1.213372) |e|*Ang

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

Kinetic:       +666.830783
Potential:     -814.263783
External:        +0.000000
XC:            -492.966283
Entropy (-ST):   -0.350011
Local:          +31.021562
--------------------------
Free energy:   -609.727732
Extrapolated:  -609.552727

Fermi level: -5.50030

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.81934    0.21344
  0   296     -5.61655    0.16929
  0   297     -5.54969    0.13800
  0   298     -5.24761    0.01644

  1   295     -5.85232    0.43167
  1   296     -5.60971    0.33296
  1   297     -5.54656    0.27273
  1   298     -5.28240    0.04518



Forces in eV/Ang:
  0 O    -0.00000    0.00546    2.18504
  1 Ti    0.00000   -0.04926   -3.49447
  2 Ti    0.00000   -0.00325    3.05170
  3 O    -2.46502    0.00280   -0.96365
  4 O     2.46502    0.00280   -0.96365
  5 O     0.00000   -0.00079    1.28637
  6 O    -0.00000    0.00673   -1.57092
  7 Ti    0.00000   -0.01211    1.94440
  8 Ti   -0.00000    0.01978   -1.17526
  9 O    -0.77059    0.06864    0.10326
 10 O     0.77059    0.06864    0.10326
 11 O     0.00000   -0.00963   -0.86909
 12 O    -0.00000    0.04266    0.20814
 13 Ti   -0.00000    0.39595   -0.02107
 14 Ti    0.00000   -0.04570   -0.55304
 15 O    -0.12902   -0.06752    0.08318
 16 O     0.12902   -0.06752    0.08318
 17 O    -0.00000    0.17378   -1.25321
 18 O    -0.00000    0.15860    0.65178
 19 Ti   -0.00000    0.37210   -0.71494
 20 Ir    0.00000   -1.33197   -0.14837
 21 O     0.12625   -0.71314    0.21771
 22 O    -0.12625   -0.71314    0.21771
 23 O    -0.00000    0.35766    0.18850
 24 O     0.00000   -0.00981    2.17531
 25 Ti   -0.00000    0.02190   -3.50771
 26 Ti   -0.00000    0.00412    3.05085
 27 O    -2.46212   -0.00095   -0.96195
 28 O     2.46212   -0.00095   -0.96195
 29 O     0.00000   -0.01596    1.20122
 30 O     0.00000   -0.00934   -1.57194
 31 Ti   -0.00000    0.02671    1.96722
 32 Ti   -0.00000    0.09970   -1.39602
 33 O    -0.82748   -0.04079    0.14622
 34 O     0.82748   -0.04079    0.14622
 35 O     0.00000   -0.01535   -0.84684
 36 O    -0.00000    0.05928    0.30174
 37 Ti    0.00000   -0.56754   -0.06478
 38 Ti    0.00000   -0.09422   -0.63708
 39 O    -0.13254    0.08969    0.06590
 40 O     0.13254    0.08969    0.06590
 41 O    -0.00000    0.18125    0.69367
 42 O    -0.00000    0.22494    0.74103
 43 Ti    0.00000   -0.79534   -0.89729
 44 Ti    0.00000   -0.84538   -2.88426
 45 O    -0.64968    2.05903    1.12879
 46 O     0.64968    2.05903    1.12879
 47 O    -0.00000    0.25865    0.84654
 48 O    -0.00000    0.00398    2.16982
 49 Ti   -0.00000    0.02772   -3.46268
 50 Ti    0.00000   -0.00046    3.05381
 51 O    -2.46629   -0.00196   -0.96361
 52 O     2.46629   -0.00196   -0.96361
 53 O    -0.00000    0.01572    1.12722
 54 O    -0.00000    0.00417   -1.57142
 55 Ti    0.00000   -0.01138    1.96869
 56 Ti    0.00000   -0.13095   -1.25014
 57 O    -0.79214   -0.04146    0.10346
 58 O     0.79214   -0.04146    0.10346
 59 O    -0.00000    0.04182   -0.84869
 60 O     0.00000   -0.08514    0.25082
 61 Ti   -0.00000    0.03921   -0.59835
 62 Ti   -0.00000    0.17961   -0.53601
 63 O     0.01713   -0.03352    0.10999
 64 O    -0.01713   -0.03352    0.10999
 65 O     0.00000   -0.25140    0.71359
 66 O     0.00000   -0.29618    0.54563
 67 Ti   -0.00000    0.47373   -0.91312
 68 Ti   -0.00000    2.74010   -1.14367
 69 O    -0.59532   -1.70225    1.03518
 70 O     0.59532   -1.70225    1.03518
 71 O     0.00000   -0.75636    0.33002
 72 N    -0.00000    0.14683    0.33600
 73 N     0.00000   -0.38075   -0.00818
 74 O    -0.00000    0.24654   -0.35931

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    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    2.357811   24.551484    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.251982   24.304290    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.530269   24.811259    ( 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  16:47:10  -2.30   +inf  -609.539710    4      1      
iter:   2  16:49:10  -3.19  -3.27  -609.573919    4      1      
iter:   3  16:51:12  -3.82  -3.44  -609.561320    3      1      
iter:   4  16:53:13  -3.82  -3.62  -609.552710    3      1      
iter:   5  16:55:12  -3.97  -3.65  -609.552255    3      1      
iter:   6  16:57:14  -4.40  -3.77  -609.566132    3      1      
iter:   7  16:59:15  -4.36  -3.67  -609.555265    3      1      
iter:   8  17:01:16  -5.08  -4.14  -609.555296    3      1      
iter:   9  17:03:18  -5.37  -4.25  -609.555041    2      1      
iter:  10  17:05:20  -5.46  -4.43  -609.555370    2      1      
iter:  11  17:07:22  -5.62  -4.45  -609.554942    2      1      
iter:  12  17:09:23  -5.96  -4.58  -609.555170    2      1      
iter:  13  17:11:25  -6.35  -4.64  -609.555166    2      1      
iter:  14  17:13:27  -6.33  -4.77  -609.555360    2      1      
iter:  15  17:15:30  -6.73  -5.01  -609.555324    2      1      
iter:  16  17:17:32  -7.00  -5.11  -609.555246    2      1      
iter:  17  17:19:35  -7.66  -5.25  -609.555262    2      1      

Converged after 17 iterations.

Dipole moment: (-53.283918, -25.168364, 1.207211) |e|*Ang

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

Kinetic:       +666.552836
Potential:     -814.052750
External:        +0.000000
XC:            -492.897229
Entropy (-ST):   -0.350396
Local:          +31.017078
--------------------------
Free energy:   -609.730459
Extrapolated:  -609.555262

Fermi level: -5.50622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.82501    0.21342
  0   296     -5.62228    0.16921
  0   297     -5.55557    0.13798
  0   298     -5.25405    0.01652

  1   295     -5.85800    0.43164
  1   296     -5.61546    0.33282
  1   297     -5.55245    0.27270
  1   298     -5.28880    0.04537



Forces in eV/Ang:
  0 O    -0.00000    0.00546    2.18493
  1 Ti    0.00000   -0.04926   -3.49482
  2 Ti    0.00000   -0.00325    3.05139
  3 O    -2.46488    0.00280   -0.96364
  4 O     2.46488    0.00280   -0.96364
  5 O     0.00000   -0.00079    1.28659
  6 O    -0.00000    0.00673   -1.57087
  7 Ti    0.00000   -0.01208    1.94428
  8 Ti   -0.00000    0.01979   -1.17563
  9 O    -0.77062    0.06865    0.10325
 10 O     0.77062    0.06865    0.10325
 11 O     0.00000   -0.00964   -0.86931
 12 O    -0.00000    0.04255    0.20880
 13 Ti   -0.00000    0.39451   -0.02197
 14 Ti    0.00000   -0.04553   -0.55200
 15 O    -0.12849   -0.06741    0.08308
 16 O     0.12849   -0.06741    0.08308
 17 O    -0.00000    0.17223   -1.25031
 18 O    -0.00000    0.15833    0.64999
 19 Ti   -0.00000    0.37346   -0.71110
 20 Ir    0.00000   -1.32253   -0.15703
 21 O     0.12348   -0.70976    0.22172
 22 O    -0.12348   -0.70976    0.22172
 23 O    -0.00000    0.35717    0.18483
 24 O     0.00000   -0.00980    2.17519
 25 Ti   -0.00000    0.02190   -3.50806
 26 Ti   -0.00000    0.00411    3.05053
 27 O    -2.46198   -0.00095   -0.96194
 28 O     2.46198   -0.00095   -0.96194
 29 O     0.00000   -0.01595    1.20138
 30 O     0.00000   -0.00934   -1.57189
 31 Ti   -0.00000    0.02668    1.96711
 32 Ti   -0.00000    0.09965   -1.39630
 33 O    -0.82750   -0.04081    0.14621
 34 O     0.82750   -0.04081    0.14621
 35 O     0.00000   -0.01536   -0.84710
 36 O    -0.00000    0.05889    0.30202
 37 Ti    0.00000   -0.56558   -0.06541
 38 Ti    0.00000   -0.09412   -0.63589
 39 O    -0.13205    0.08955    0.06587
 40 O     0.13205    0.08955    0.06587
 41 O    -0.00000    0.18076    0.69350
 42 O    -0.00000    0.22479    0.73963
 43 Ti    0.00000   -0.79664   -0.89298
 44 Ti    0.00000   -0.84787   -2.88637
 45 O    -0.65224    2.05581    1.13056
 46 O     0.65224    2.05581    1.13056
 47 O    -0.00000    0.25932    0.84556
 48 O    -0.00000    0.00398    2.16970
 49 Ti   -0.00000    0.02772   -3.46305
 50 Ti    0.00000   -0.00046    3.05348
 51 O    -2.46614   -0.00196   -0.96360
 52 O     2.46614   -0.00196   -0.96360
 53 O    -0.00000    0.01572    1.12739
 54 O    -0.00000    0.00416   -1.57137
 55 Ti    0.00000   -0.01138    1.96855
 56 Ti    0.00000   -0.13091   -1.25045
 57 O    -0.79216   -0.04145    0.10345
 58 O     0.79216   -0.04145    0.10345
 59 O    -0.00000    0.04184   -0.84891
 60 O     0.00000   -0.08473    0.25099
 61 Ti   -0.00000    0.03889   -0.59780
 62 Ti   -0.00000    0.17929   -0.53516
 63 O     0.01736   -0.03348    0.10985
 64 O    -0.01736   -0.03348    0.10985
 65 O     0.00000   -0.25093    0.71361
 66 O     0.00000   -0.29602    0.54418
 67 Ti   -0.00000    0.47352   -0.91076
 68 Ti   -0.00000    2.73730   -1.14246
 69 O    -0.59603   -1.70194    1.03482
 70 O     0.59603   -1.70194    1.03482
 71 O     0.00000   -0.75641    0.32840
 72 N    -0.00000    0.13998    0.33325
 73 N     0.00000   -0.23171    0.00566
 74 O    -0.00000    0.20066   -0.38935

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    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    2.357542   24.581926    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.251021   24.336687    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.532478   24.832909    ( 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  17:50:50  -2.29   +inf  -609.545810    4      1      
iter:   2  17:52:51  -3.19  -3.38  -609.568744    3      1      
iter:   3  17:54:53  -3.77  -3.53  -609.559373    3      1      
iter:   4  17:56:55  -3.67  -3.70  -609.554445    3      1      
iter:   5  17:58:58  -3.99  -3.74  -609.555475    3      1      
iter:   6  18:01:00  -4.46  -3.91  -609.560840    3      1      
iter:   7  18:03:01  -4.33  -3.87  -609.555720    2      1      
iter:   8  18:05:03  -4.96  -4.25  -609.555823    2      1      
iter:   9  18:07:05  -5.29  -4.32  -609.555518    2      1      
iter:  10  18:09:09  -5.46  -4.49  -609.555915    2      1      
iter:  11  18:11:11  -5.76  -4.45  -609.555641    2      1      
iter:  12  18:13:13  -6.21  -4.76  -609.555727    2      1      
iter:  13  18:15:14  -6.38  -4.82  -609.555696    3      1      
iter:  14  18:17:17  -6.72  -5.04  -609.555822    2      1      
iter:  15  18:19:19  -6.95  -5.06  -609.555668    2      1      
iter:  16  18:21:21  -7.40  -5.16  -609.555787    2      1      
iter:  17  18:23:26  -7.49  -5.32  -609.555729    2      1      

Converged after 17 iterations.

Dipole moment: (-53.283953, -25.166676, 1.201332) |e|*Ang

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

Kinetic:       +666.388471
Potential:     -813.928790
External:        +0.000000
XC:            -492.856915
Entropy (-ST):   -0.350978
Local:          +31.016995
--------------------------
Free energy:   -609.731218
Extrapolated:  -609.555729

Fermi level: -5.51173

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.83040    0.21341
  0   296     -5.62751    0.16910
  0   297     -5.56088    0.13788
  0   298     -5.26041    0.01665

  1   295     -5.86339    0.43163
  1   296     -5.62072    0.33261
  1   297     -5.55779    0.27252
  1   298     -5.29529    0.04578



Forces in eV/Ang:
  0 O    -0.00000    0.00545    2.18506
  1 Ti    0.00000   -0.04926   -3.49506
  2 Ti    0.00000   -0.00324    3.05135
  3 O    -2.46473    0.00280   -0.96354
  4 O     2.46473    0.00280   -0.96354
  5 O     0.00000   -0.00079    1.28635
  6 O    -0.00000    0.00673   -1.57106
  7 Ti    0.00000   -0.01206    1.94426
  8 Ti   -0.00000    0.01981   -1.17579
  9 O    -0.77074    0.06865    0.10317
 10 O     0.77074    0.06865    0.10317
 11 O     0.00000   -0.00965   -0.86952
 12 O    -0.00000    0.04247    0.20923
 13 Ti   -0.00000    0.39317   -0.02280
 14 Ti    0.00000   -0.04543   -0.55087
 15 O    -0.12797   -0.06727    0.08308
 16 O     0.12797   -0.06727    0.08308
 17 O    -0.00000    0.17038   -1.24834
 18 O    -0.00000    0.15795    0.64854
 19 Ti   -0.00000    0.37523   -0.70633
 20 Ir    0.00000   -1.31351   -0.16197
 21 O     0.12052   -0.70589    0.22678
 22 O    -0.12052   -0.70589    0.22678
 23 O    -0.00000    0.35687    0.18170
 24 O     0.00000   -0.00980    2.17532
 25 Ti   -0.00000    0.02191   -3.50829
 26 Ti   -0.00000    0.00411    3.05050
 27 O    -2.46183   -0.00094   -0.96184
 28 O     2.46183   -0.00094   -0.96184
 29 O     0.00000   -0.01595    1.20109
 30 O     0.00000   -0.00933   -1.57207
 31 Ti   -0.00000    0.02669    1.96711
 32 Ti   -0.00000    0.09962   -1.39635
 33 O    -0.82761   -0.04081    0.14612
 34 O     0.82761   -0.04081    0.14612
 35 O     0.00000   -0.01538   -0.84732
 36 O    -0.00000    0.05853    0.30202
 37 Ti    0.00000   -0.56367   -0.06613
 38 Ti    0.00000   -0.09392   -0.63472
 39 O    -0.13160    0.08937    0.06585
 40 O     0.13160    0.08937    0.06585
 41 O    -0.00000    0.18039    0.69266
 42 O    -0.00000    0.22466    0.73831
 43 Ti    0.00000   -0.79861   -0.88719
 44 Ti    0.00000   -0.85194   -2.88579
 45 O    -0.65500    2.05178    1.13394
 46 O     0.65500    2.05178    1.13394
 47 O    -0.00000    0.25955    0.84454
 48 O    -0.00000    0.00398    2.16982
 49 Ti   -0.00000    0.02771   -3.46327
 50 Ti    0.00000   -0.00045    3.05345
 51 O    -2.46599   -0.00196   -0.96350
 52 O     2.46599   -0.00196   -0.96350
 53 O    -0.00000    0.01572    1.12710
 54 O    -0.00000    0.00416   -1.57155
 55 Ti    0.00000   -0.01140    1.96853
 56 Ti    0.00000   -0.13091   -1.25058
 57 O    -0.79228   -0.04145    0.10336
 58 O     0.79228   -0.04145    0.10336
 59 O    -0.00000    0.04185   -0.84910
 60 O     0.00000   -0.08439    0.25095
 61 Ti   -0.00000    0.03857   -0.59717
 62 Ti   -0.00000    0.17893   -0.53416
 63 O     0.01750   -0.03343    0.10975
 64 O    -0.01750   -0.03343    0.10975
 65 O     0.00000   -0.25039    0.71364
 66 O     0.00000   -0.29578    0.54310
 67 Ti   -0.00000    0.47372   -0.90806
 68 Ti   -0.00000    2.73451   -1.14033
 69 O    -0.59678   -1.70143    1.03476
 70 O     0.59678   -1.70143    1.03476
 71 O     0.00000   -0.75624    0.32676
 72 N    -0.00000    0.15557    0.23749
 73 N     0.00000   -0.18599    0.01771
 74 O    -0.00000    0.20920   -0.40187

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    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    2.356926   24.613449    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.250452   24.363922    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.535753   24.851154    ( 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  18:49:35  -2.34   +inf  -609.544029    3      1      
iter:   2  18:51:36  -3.18  -3.33  -609.571705    4      1      
iter:   3  18:53:37  -3.70  -3.50  -609.561441    3      1      
iter:   4  18:55:39  -3.65  -3.67  -609.555165    3      1      
iter:   5  18:57:39  -3.90  -3.70  -609.555640    3      1      
iter:   6  18:59:40  -4.34  -3.85  -609.564713    3      1      
iter:   7  19:01:42  -4.30  -3.77  -609.557052    3      1      
iter:   8  19:03:44  -4.80  -4.17  -609.557170    2      1      
iter:   9  19:05:46  -5.11  -4.25  -609.556957    2      1      
iter:  10  19:07:48  -5.37  -4.46  -609.557227    2      1      
iter:  11  19:09:48  -5.86  -4.41  -609.556824    2      1      
iter:  12  19:11:51  -6.14  -4.59  -609.557062    2      1      
iter:  13  19:13:53  -6.32  -4.80  -609.557018    2      1      
iter:  14  19:15:55  -6.74  -4.94  -609.557126    2      1      
iter:  15  19:17:56  -6.94  -5.02  -609.557099    2      1      
iter:  16  19:19:57  -7.09  -5.07  -609.557130    2      1      
iter:  17  19:21:59  -7.30  -5.25  -609.557068    2      1      
iter:  18  19:24:00  -7.78  -5.38  -609.557079    2      1      

Converged after 18 iterations.

Dipole moment: (-53.283970, -25.165507, 1.196166) |e|*Ang

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

Kinetic:       +666.090973
Potential:     -813.705113
External:        +0.000000
XC:            -492.786404
Entropy (-ST):   -0.351828
Local:          +31.019379
--------------------------
Free energy:   -609.732993
Extrapolated:  -609.557079

Fermi level: -5.51664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.83512    0.21339
  0   296     -5.63207    0.16895
  0   297     -5.56547    0.13771
  0   298     -5.26646    0.01683

  1   295     -5.86812    0.43160
  1   296     -5.62529    0.33232
  1   297     -5.56243    0.27223
  1   298     -5.30173    0.04641



Forces in eV/Ang:
  0 O    -0.00000    0.00545    2.18513
  1 Ti    0.00000   -0.04927   -3.49489
  2 Ti    0.00000   -0.00325    3.05126
  3 O    -2.46471    0.00280   -0.96348
  4 O     2.46471    0.00280   -0.96348
  5 O     0.00000   -0.00080    1.28655
  6 O    -0.00000    0.00672   -1.57101
  7 Ti    0.00000   -0.01205    1.94452
  8 Ti   -0.00000    0.01983   -1.17571
  9 O    -0.77073    0.06865    0.10327
 10 O     0.77073    0.06865    0.10327
 11 O     0.00000   -0.00967   -0.86977
 12 O    -0.00000    0.04232    0.20957
 13 Ti   -0.00000    0.39182   -0.02382
 14 Ti    0.00000   -0.04531   -0.54978
 15 O    -0.12745   -0.06714    0.08297
 16 O     0.12745   -0.06714    0.08297
 17 O    -0.00000    0.16847   -1.24679
 18 O    -0.00000    0.15743    0.64656
 19 Ti   -0.00000    0.37714   -0.70244
 20 Ir    0.00000   -1.30362   -0.16497
 21 O     0.11817   -0.70298    0.23029
 22 O    -0.11817   -0.70298    0.23029
 23 O    -0.00000    0.35600    0.17738
 24 O     0.00000   -0.00981    2.17539
 25 Ti   -0.00000    0.02191   -3.50812
 26 Ti   -0.00000    0.00411    3.05040
 27 O    -2.46182   -0.00094   -0.96179
 28 O     2.46182   -0.00094   -0.96179
 29 O     0.00000   -0.01596    1.20124
 30 O     0.00000   -0.00932   -1.57201
 31 Ti   -0.00000    0.02669    1.96738
 32 Ti   -0.00000    0.09960   -1.39612
 33 O    -0.82761   -0.04083    0.14621
 34 O     0.82761   -0.04083    0.14621
 35 O     0.00000   -0.01539   -0.84760
 36 O    -0.00000    0.05817    0.30192
 37 Ti    0.00000   -0.56169   -0.06669
 38 Ti    0.00000   -0.09370   -0.63348
 39 O    -0.13115    0.08916    0.06570
 40 O     0.13115    0.08916    0.06570
 41 O    -0.00000    0.18008    0.69135
 42 O    -0.00000    0.22470    0.73662
 43 Ti    0.00000   -0.79989   -0.88201
 44 Ti    0.00000   -0.85695   -2.88298
 45 O    -0.65715    2.04830    1.13506
 46 O     0.65715    2.04830    1.13506
 47 O    -0.00000    0.26046    0.84251
 48 O    -0.00000    0.00398    2.16989
 49 Ti   -0.00000    0.02771   -3.46309
 50 Ti    0.00000   -0.00045    3.05335
 51 O    -2.46598   -0.00196   -0.96345
 52 O     2.46598   -0.00196   -0.96345
 53 O    -0.00000    0.01573    1.12730
 54 O    -0.00000    0.00416   -1.57148
 55 Ti    0.00000   -0.01141    1.96879
 56 Ti    0.00000   -0.13092   -1.25045
 57 O    -0.79227   -0.04142    0.10346
 58 O     0.79227   -0.04142    0.10346
 59 O    -0.00000    0.04188   -0.84932
 60 O     0.00000   -0.08405    0.25096
 61 Ti   -0.00000    0.03819   -0.59654
 62 Ti   -0.00000    0.17849   -0.53328
 63 O     0.01762   -0.03332    0.10958
 64 O    -0.01762   -0.03332    0.10958
 65 O     0.00000   -0.24988    0.71341
 66 O     0.00000   -0.29558    0.54149
 67 Ti   -0.00000    0.47311   -0.90562
 68 Ti   -0.00000    2.73109   -1.13899
 69 O    -0.59763   -1.70102    1.03418
 70 O     0.59763   -1.70102    1.03418
 71 O     0.00000   -0.75625    0.32452
 72 N    -0.00000    0.15022    0.15470
 73 N     0.00000   -0.13626    0.09262
 74 O    -0.00000    0.10623   -0.34416

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    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    2.356663   24.643270    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.249685   24.390737    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.538382   24.868704    ( 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  -2.37   +inf  -609.545854    3      1      
iter:   2  20:08:08  -3.23  -3.37  -609.571075    3      1      
iter:   3  20:10:16  -3.77  -3.53  -609.562179    3      1      
iter:   4  20:12:23  -3.75  -3.70  -609.556932    3      1      
iter:   5  20:14:30  -3.96  -3.74  -609.557022    3      1      
iter:   6  20:16:33  -4.41  -3.87  -609.564661    3      1      
iter:   7  20:18:35  -4.38  -3.83  -609.558177    3      1      
iter:   8  20:20:37  -4.90  -4.22  -609.558489    2      1      
iter:   9  20:22:38  -5.19  -4.28  -609.558270    2      1      
iter:  10  20:24:40  -5.45  -4.50  -609.558539    2      1      
iter:  11  20:26:42  -5.97  -4.45  -609.558198    2      1      
iter:  12  20:28:46  -6.16  -4.62  -609.558368    2      1      
iter:  13  20:30:47  -6.46  -4.88  -609.558409    2      1      
iter:  14  20:32:50  -6.83  -5.00  -609.558425    2      1      
iter:  15  20:34:53  -6.93  -5.08  -609.558350    2      1      
iter:  16  20:36:56  -7.39  -5.26  -609.558431    2      1      
iter:  17  20:38:59  -7.64  -5.36  -609.558380    2      1      

Converged after 17 iterations.

Dipole moment: (-53.283993, -25.164122, 1.191602) |e|*Ang

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

Kinetic:       +665.829848
Potential:     -813.503989
External:        +0.000000
XC:            -492.724758
Entropy (-ST):   -0.352652
Local:          +31.016844
--------------------------
Free energy:   -609.734706
Extrapolated:  -609.558380

Fermi level: -5.52107

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.83933    0.21337
  0   296     -5.63617    0.16882
  0   297     -5.56960    0.13755
  0   298     -5.27198    0.01700

  1   295     -5.87234    0.43158
  1   296     -5.62941    0.33206
  1   297     -5.56661    0.27196
  1   298     -5.30757    0.04699



Forces in eV/Ang:
  0 O    -0.00000    0.00545    2.18513
  1 Ti    0.00000   -0.04927   -3.49482
  2 Ti    0.00000   -0.00324    3.05120
  3 O    -2.46460    0.00279   -0.96352
  4 O     2.46460    0.00279   -0.96352
  5 O     0.00000   -0.00080    1.28627
  6 O    -0.00000    0.00672   -1.57119
  7 Ti    0.00000   -0.01204    1.94456
  8 Ti   -0.00000    0.01985   -1.17576
  9 O    -0.77078    0.06865    0.10318
 10 O     0.77078    0.06865    0.10318
 11 O     0.00000   -0.00968   -0.87002
 12 O    -0.00000    0.04219    0.20975
 13 Ti   -0.00000    0.39057   -0.02474
 14 Ti    0.00000   -0.04521   -0.54873
 15 O    -0.12699   -0.06702    0.08295
 16 O     0.12699   -0.06702    0.08295
 17 O    -0.00000    0.16680   -1.24434
 18 O    -0.00000    0.15709    0.64507
 19 Ti   -0.00000    0.37873   -0.69866
 20 Ir    0.00000   -1.29513   -0.16852
 21 O     0.11607   -0.70042    0.23321
 22 O    -0.11607   -0.70042    0.23321
 23 O    -0.00000    0.35525    0.17413
 24 O     0.00000   -0.00981    2.17537
 25 Ti   -0.00000    0.02191   -3.50804
 26 Ti   -0.00000    0.00411    3.05033
 27 O    -2.46171   -0.00094   -0.96183
 28 O     2.46171   -0.00094   -0.96183
 29 O     0.00000   -0.01596    1.20091
 30 O     0.00000   -0.00932   -1.57219
 31 Ti   -0.00000    0.02670    1.96743
 32 Ti   -0.00000    0.09959   -1.39604
 33 O    -0.82766   -0.04084    0.14611
 34 O     0.82766   -0.04084    0.14611
 35 O     0.00000   -0.01540   -0.84785
 36 O    -0.00000    0.05784    0.30172
 37 Ti    0.00000   -0.55980   -0.06721
 38 Ti    0.00000   -0.09348   -0.63239
 39 O    -0.13074    0.08900    0.06568
 40 O     0.13074    0.08900    0.06568
 41 O    -0.00000    0.17971    0.69026
 42 O    -0.00000    0.22459    0.73533
 43 Ti    0.00000   -0.80131   -0.87754
 44 Ti    0.00000   -0.86051   -2.88169
 45 O    -0.65869    2.04539    1.13545
 46 O     0.65869    2.04539    1.13545
 47 O    -0.00000    0.26120    0.84134
 48 O    -0.00000    0.00399    2.16988
 49 Ti   -0.00000    0.02771   -3.46300
 50 Ti    0.00000   -0.00045    3.05328
 51 O    -2.46587   -0.00196   -0.96349
 52 O     2.46587   -0.00196   -0.96349
 53 O    -0.00000    0.01573    1.12699
 54 O    -0.00000    0.00416   -1.57166
 55 Ti    0.00000   -0.01143    1.96884
 56 Ti    0.00000   -0.13092   -1.25047
 57 O    -0.79233   -0.04142    0.10337
 58 O     0.79233   -0.04142    0.10337
 59 O    -0.00000    0.04190   -0.84954
 60 O     0.00000   -0.08374    0.25087
 61 Ti   -0.00000    0.03782   -0.59598
 62 Ti   -0.00000    0.17809   -0.53245
 63 O     0.01769   -0.03326    0.10949
 64 O    -0.01769   -0.03326    0.10949
 65 O     0.00000   -0.24936    0.71348
 66 O     0.00000   -0.29532    0.54041
 67 Ti   -0.00000    0.47296   -0.90336
 68 Ti   -0.00000    2.72809   -1.13769
 69 O    -0.59847   -1.70063    1.03382
 70 O     0.59847   -1.70063    1.03382
 71 O     0.00000   -0.75623    0.32297
 72 N    -0.00000    0.11682    0.07391
 73 N     0.00000   -0.00335    0.11835
 74 O    -0.00000    0.03636   -0.21624

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    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    2.356901   24.672529    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.249124   24.419524    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.540930   24.887988    ( 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  20:53:54  -2.36   +inf  -609.548025    4      1      
iter:   2  20:55:58  -3.24  -3.40  -609.570799    3      1      
iter:   3  20:58:03  -3.81  -3.55  -609.562303    3      1      
iter:   4  21:00:06  -3.75  -3.72  -609.557765    3      1      
iter:   5  21:02:10  -4.02  -3.75  -609.558134    3      1      
iter:   6  21:04:14  -4.49  -3.91  -609.564165    3      1      
iter:   7  21:06:17  -4.42  -3.87  -609.558814    3      1      
iter:   8  21:08:19  -5.03  -4.25  -609.559018    2      1      
iter:   9  21:10:21  -5.29  -4.32  -609.558766    2      1      
iter:  10  21:12:23  -5.52  -4.51  -609.559095    2      1      
iter:  11  21:14:25  -5.90  -4.48  -609.558783    2      1      
iter:  12  21:16:27  -6.22  -4.79  -609.558916    2      1      
iter:  13  21:18:30  -6.54  -4.89  -609.558867    2      1      
iter:  14  21:20:32  -6.82  -4.94  -609.558999    2      1      
iter:  15  21:22:33  -6.93  -5.09  -609.558925    2      1      
iter:  16  21:24:35  -7.65  -5.28  -609.558941    2      1      

Converged after 16 iterations.

Dipole moment: (-53.284005, -25.162655, 1.186682) |e|*Ang

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

Kinetic:       +665.621119
Potential:     -813.342828
External:        +0.000000
XC:            -492.674350
Entropy (-ST):   -0.353273
Local:          +31.013755
--------------------------
Free energy:   -609.735578
Extrapolated:  -609.558941

Fermi level: -5.52580

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.84392    0.21336
  0   296     -5.64062    0.16871
  0   297     -5.57409    0.13743
  0   298     -5.27755    0.01713

  1   295     -5.87697    0.43156
  1   296     -5.63389    0.33186
  1   297     -5.57112    0.27174
  1   298     -5.31334    0.04744



Forces in eV/Ang:
  0 O    -0.00000    0.00545    2.18535
  1 Ti    0.00000   -0.04927   -3.49401
  2 Ti    0.00000   -0.00325    3.05146
  3 O    -2.46449    0.00279   -0.96329
  4 O     2.46449    0.00279   -0.96329
  5 O     0.00000   -0.00080    1.28667
  6 O    -0.00000    0.00671   -1.57123
  7 Ti    0.00000   -0.01205    1.94504
  8 Ti   -0.00000    0.01983   -1.17547
  9 O    -0.77093    0.06867    0.10328
 10 O     0.77093    0.06867    0.10328
 11 O     0.00000   -0.00968   -0.87015
 12 O    -0.00000    0.04208    0.20995
 13 Ti   -0.00000    0.38928   -0.02579
 14 Ti    0.00000   -0.04542   -0.54830
 15 O    -0.12657   -0.06692    0.08280
 16 O     0.12657   -0.06692    0.08280
 17 O    -0.00000    0.16526   -1.24168
 18 O    -0.00000    0.15669    0.64309
 19 Ti   -0.00000    0.37987   -0.69540
 20 Ir    0.00000   -1.28870   -0.17571
 21 O     0.11427   -0.69843    0.23520
 22 O    -0.11427   -0.69843    0.23520
 23 O    -0.00000    0.35430    0.17098
 24 O     0.00000   -0.00981    2.17560
 25 Ti   -0.00000    0.02191   -3.50724
 26 Ti   -0.00000    0.00411    3.05059
 27 O    -2.46159   -0.00094   -0.96160
 28 O     2.46159   -0.00094   -0.96160
 29 O     0.00000   -0.01596    1.20128
 30 O     0.00000   -0.00932   -1.57223
 31 Ti   -0.00000    0.02671    1.96787
 32 Ti   -0.00000    0.09961   -1.39562
 33 O    -0.82780   -0.04086    0.14618
 34 O     0.82780   -0.04086    0.14618
 35 O     0.00000   -0.01542   -0.84797
 36 O    -0.00000    0.05748    0.30162
 37 Ti    0.00000   -0.55825   -0.06848
 38 Ti    0.00000   -0.09309   -0.63207
 39 O    -0.13037    0.08880    0.06544
 40 O     0.13037    0.08880    0.06544
 41 O    -0.00000    0.17937    0.68881
 42 O    -0.00000    0.22460    0.73362
 43 Ti    0.00000   -0.80315   -0.87408
 44 Ti    0.00000   -0.86155   -2.88244
 45 O    -0.65935    2.04312    1.13445
 46 O     0.65935    2.04312    1.13445
 47 O    -0.00000    0.26226    0.83981
 48 O    -0.00000    0.00399    2.17011
 49 Ti   -0.00000    0.02770   -3.46218
 50 Ti    0.00000   -0.00045    3.05354
 51 O    -2.46575   -0.00196   -0.96326
 52 O     2.46575   -0.00196   -0.96326
 53 O    -0.00000    0.01573    1.12736
 54 O    -0.00000    0.00416   -1.57170
 55 Ti    0.00000   -0.01143    1.96932
 56 Ti    0.00000   -0.13092   -1.25011
 57 O    -0.79247   -0.04141    0.10347
 58 O     0.79247   -0.04141    0.10347
 59 O    -0.00000    0.04193   -0.84965
 60 O     0.00000   -0.08338    0.25084
 61 Ti   -0.00000    0.03790   -0.59605
 62 Ti   -0.00000    0.17785   -0.53204
 63 O     0.01773   -0.03315    0.10923
 64 O    -0.01773   -0.03315    0.10923
 65 O     0.00000   -0.24886    0.71320
 66 O     0.00000   -0.29510    0.53897
 67 Ti   -0.00000    0.47358   -0.90148
 68 Ti   -0.00000    2.72530   -1.13669
 69 O    -0.59941   -1.70041    1.03336
 70 O     0.59941   -1.70041    1.03336
 71 O     0.00000   -0.75632    0.32118
 72 N    -0.00000    0.06031   -0.04623
 73 N    -0.00000    0.03710    0.19973
 74 O     0.00000   -0.00715   -0.27650

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    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    2.357179   24.701054    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.248424   24.448459    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.543322   24.907368    ( 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  21:45:22  -2.37   +inf  -609.545542    4      1      
iter:   2  21:47:23  -3.26  -3.40  -609.569020    3      1      
iter:   3  21:49:26  -3.83  -3.56  -609.560247    3      1      
iter:   4  21:51:27  -3.79  -3.73  -609.555673    3      1      
iter:   5  21:53:29  -4.02  -3.76  -609.556028    3      1      
iter:   6  21:55:31  -4.52  -3.92  -609.562284    3      1      
iter:   7  21:57:31  -4.44  -3.87  -609.556822    3      1      
iter:   8  21:59:33  -5.08  -4.27  -609.556986    2      1      
iter:   9  22:01:36  -5.35  -4.34  -609.556731    2      1      
iter:  10  22:03:36  -5.55  -4.53  -609.557064    2      1      
iter:  11  22:05:39  -5.83  -4.49  -609.556762    2      1      
iter:  12  22:07:41  -6.23  -4.81  -609.556867    2      1      
iter:  13  22:09:42  -6.45  -4.87  -609.556806    3      1      
iter:  14  22:11:43  -6.74  -4.93  -609.556983    2      1      
iter:  15  22:13:45  -6.93  -5.06  -609.556902    2      1      
iter:  16  22:15:47  -7.68  -5.28  -609.556920    1      1      

Converged after 16 iterations.

Dipole moment: (-53.284026, -25.161207, 1.181798) |e|*Ang

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

Kinetic:       +665.403912
Potential:     -813.175719
External:        +0.000000
XC:            -492.624090
Entropy (-ST):   -0.353890
Local:          +31.015922
--------------------------
Free energy:   -609.733865
Extrapolated:  -609.556920

Fermi level: -5.53051

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.84844    0.21334
  0   296     -5.64507    0.16860
  0   297     -5.57859    0.13732
  0   298     -5.28309    0.01726

  1   295     -5.88150    0.43154
  1   296     -5.63837    0.33166
  1   297     -5.57566    0.27155
  1   298     -5.31903    0.04785



Forces in eV/Ang:
  0 O    -0.00000    0.00545    2.18525
  1 Ti    0.00000   -0.04927   -3.49416
  2 Ti    0.00000   -0.00324    3.05122
  3 O    -2.46442    0.00279   -0.96337
  4 O     2.46442    0.00279   -0.96337
  5 O     0.00000   -0.00080    1.28668
  6 O    -0.00000    0.00671   -1.57137
  7 Ti    0.00000   -0.01203    1.94508
  8 Ti   -0.00000    0.01986   -1.17550
  9 O    -0.77099    0.06867    0.10321
 10 O     0.77099    0.06867    0.10321
 11 O     0.00000   -0.00970   -0.87037
 12 O    -0.00000    0.04195    0.21015
 13 Ti   -0.00000    0.38828   -0.02644
 14 Ti    0.00000   -0.04525   -0.54726
 15 O    -0.12618   -0.06684    0.08278
 16 O     0.12618   -0.06684    0.08278
 17 O    -0.00000    0.16371   -1.23906
 18 O    -0.00000    0.15636    0.64167
 19 Ti   -0.00000    0.38118   -0.69217
 20 Ir    0.00000   -1.28106   -0.18221
 21 O     0.11258   -0.69645    0.23752
 22 O    -0.11258   -0.69645    0.23752
 23 O    -0.00000    0.35350    0.16787
 24 O     0.00000   -0.00981    2.17549
 25 Ti   -0.00000    0.02192   -3.50737
 26 Ti   -0.00000    0.00410    3.05035
 27 O    -2.46152   -0.00094   -0.96168
 28 O     2.46152   -0.00094   -0.96168
 29 O     0.00000   -0.01596    1.20124
 30 O     0.00000   -0.00931   -1.57236
 31 Ti   -0.00000    0.02670    1.96793
 32 Ti   -0.00000    0.09958   -1.39554
 33 O    -0.82787   -0.04087    0.14612
 34 O     0.82787   -0.04087    0.14612
 35 O     0.00000   -0.01542   -0.84820
 36 O    -0.00000    0.05722    0.30155
 37 Ti    0.00000   -0.55660   -0.06873
 38 Ti    0.00000   -0.09299   -0.63096
 39 O    -0.13003    0.08866    0.06543
 40 O     0.13003    0.08866    0.06543
 41 O    -0.00000    0.17905    0.68809
 42 O    -0.00000    0.22450    0.73245
 43 Ti    0.00000   -0.80417   -0.87056
 44 Ti    0.00000   -0.86308   -2.88429
 45 O    -0.66066    2.04084    1.13436
 46 O     0.66066    2.04084    1.13436
 47 O    -0.00000    0.26314    0.83880
 48 O    -0.00000    0.00399    2.17000
 49 Ti   -0.00000    0.02770   -3.46233
 50 Ti    0.00000   -0.00045    3.05330
 51 O    -2.46568   -0.00196   -0.96334
 52 O     2.46568   -0.00196   -0.96334
 53 O    -0.00000    0.01573    1.12734
 54 O    -0.00000    0.00416   -1.57183
 55 Ti    0.00000   -0.01145    1.96936
 56 Ti    0.00000   -0.13092   -1.25010
 57 O    -0.79253   -0.04140    0.10342
 58 O     0.79253   -0.04140    0.10342
 59 O    -0.00000    0.04194   -0.84983
 60 O     0.00000   -0.08312    0.25077
 61 Ti   -0.00000    0.03750   -0.59545
 62 Ti   -0.00000    0.17753   -0.53126
 63 O     0.01784   -0.03308    0.10914
 64 O    -0.01784   -0.03308    0.10914
 65 O     0.00000   -0.24846    0.71330
 66 O     0.00000   -0.29485    0.53789
 67 Ti   -0.00000    0.47323   -0.89930
 68 Ti   -0.00000    2.72263   -1.13583
 69 O    -0.60012   -1.70011    1.03307
 70 O     0.60012   -1.70011    1.03307
 71 O     0.00000   -0.75636    0.31976
 72 N    -0.00000    0.00267   -0.11208
 73 N    -0.00000    0.12107    0.29095
 74 O     0.00000   -0.04772   -0.27220

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    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    2.357360   24.687356    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.249480   24.433377    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.541792   24.897149    ( 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  22:40:07  -2.94   +inf  -609.575617    3      1      
iter:   2  22:42:08  -3.83  -3.53  -609.557540    3      1      
iter:   3  22:44:09  -4.41  -3.75  -609.559879    3      1      
iter:   4  22:46:11  -4.56  -3.88  -609.558105    3      1      
iter:   5  22:48:14  -4.50  -4.04  -609.558239    3      1      
iter:   6  22:50:15  -4.97  -4.12  -609.558471    2      1      
iter:   7  22:52:17  -5.10  -4.36  -609.557822    2      1      
iter:   8  22:54:18  -5.54  -4.39  -609.558113    2      1      
iter:   9  22:56:18  -5.75  -4.53  -609.557897    2      1      
iter:  10  22:58:22  -6.15  -4.64  -609.557898    2      1      
iter:  11  23:00:23  -6.54  -4.67  -609.557992    2      1      
iter:  12  23:02:23  -6.56  -4.81  -609.557736    2      1      
iter:  13  23:04:25  -6.94  -4.93  -609.557992    2      1      
iter:  14  23:06:27  -7.17  -5.00  -609.557869    2      1      
iter:  15  23:08:28  -7.25  -5.07  -609.557905    2      1      
iter:  16  23:10:31  -7.67  -5.20  -609.557884    2      1      

Converged after 16 iterations.

Dipole moment: (-53.284076, -25.159922, 1.184428) |e|*Ang

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

Kinetic:       +665.538199
Potential:     -813.264197
External:        +0.000000
XC:            -492.669565
Entropy (-ST):   -0.353690
Local:          +31.014525
--------------------------
Free energy:   -609.734730
Extrapolated:  -609.557884

Fermi level: -5.52793

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.84581    0.21334
  0   296     -5.64262    0.16866
  0   297     -5.57609    0.13736
  0   298     -5.28020    0.01721

  1   295     -5.87884    0.43153
  1   296     -5.63591    0.33176
  1   297     -5.57315    0.27163
  1   298     -5.31608    0.04769



Forces in eV/Ang:
  0 O    -0.00000    0.00545    2.18535
  1 Ti    0.00000   -0.04927   -3.49472
  2 Ti    0.00000   -0.00325    3.05163
  3 O    -2.46428    0.00279   -0.96329
  4 O     2.46428    0.00279   -0.96329
  5 O     0.00000   -0.00080    1.28622
  6 O    -0.00000    0.00670   -1.57149
  7 Ti    0.00000   -0.01203    1.94472
  8 Ti   -0.00000    0.01987   -1.17578
  9 O    -0.77089    0.06866    0.10317
 10 O     0.77089    0.06866    0.10317
 11 O     0.00000   -0.00970   -0.87039
 12 O    -0.00000    0.04205    0.21020
 13 Ti   -0.00000    0.38874   -0.02605
 14 Ti    0.00000   -0.04507   -0.54721
 15 O    -0.12627   -0.06685    0.08283
 16 O     0.12627   -0.06685    0.08283
 17 O    -0.00000    0.16415   -1.24297
 18 O    -0.00000    0.15645    0.64229
 19 Ti   -0.00000    0.38115   -0.69175
 20 Ir    0.00000   -1.28231   -0.16422
 21 O     0.11263   -0.69603    0.23934
 22 O    -0.11263   -0.69603    0.23934
 23 O    -0.00000    0.35546    0.17034
 24 O     0.00000   -0.00981    2.17558
 25 Ti   -0.00000    0.02192   -3.50794
 26 Ti   -0.00000    0.00410    3.05076
 27 O    -2.46138   -0.00094   -0.96159
 28 O     2.46138   -0.00094   -0.96159
 29 O     0.00000   -0.01596    1.20075
 30 O     0.00000   -0.00932   -1.57247
 31 Ti   -0.00000    0.02669    1.96761
 32 Ti   -0.00000    0.09958   -1.39585
 33 O    -0.82777   -0.04087    0.14610
 34 O     0.82777   -0.04087    0.14610
 35 O     0.00000   -0.01542   -0.84826
 36 O    -0.00000    0.05740    0.30154
 37 Ti    0.00000   -0.55716   -0.06817
 38 Ti    0.00000   -0.09313   -0.63077
 39 O    -0.13012    0.08871    0.06550
 40 O     0.13012    0.08871    0.06550
 41 O    -0.00000    0.17932    0.68883
 42 O    -0.00000    0.22468    0.73312
 43 Ti    0.00000   -0.80382   -0.86786
 44 Ti    0.00000   -0.86719   -2.87947
 45 O    -0.66241    2.04046    1.14217
 46 O     0.66241    2.04046    1.14217
 47 O    -0.00000    0.26116    0.84161
 48 O    -0.00000    0.00399    2.17008
 49 Ti   -0.00000    0.02770   -3.46290
 50 Ti    0.00000   -0.00044    3.05371
 51 O    -2.46553   -0.00196   -0.96325
 52 O     2.46553   -0.00196   -0.96325
 53 O    -0.00000    0.01573    1.12689
 54 O    -0.00000    0.00417   -1.57194
 55 Ti    0.00000   -0.01144    1.96902
 56 Ti    0.00000   -0.13093   -1.25040
 57 O    -0.79243   -0.04140    0.10338
 58 O     0.79243   -0.04140    0.10338
 59 O    -0.00000    0.04194   -0.84988
 60 O     0.00000   -0.08335    0.25079
 61 Ti   -0.00000    0.03734   -0.59524
 62 Ti   -0.00000    0.17751   -0.53118
 63 O     0.01789   -0.03311    0.10919
 64 O    -0.01789   -0.03311    0.10919
 65 O     0.00000   -0.24865    0.71307
 66 O     0.00000   -0.29517    0.53836
 67 Ti   -0.00000    0.47318   -0.89925
 68 Ti   -0.00000    2.72443   -1.13451
 69 O    -0.59936   -1.69994    1.03426
 70 O     0.59936   -1.69994    1.03426
 71 O     0.00000   -0.75625    0.32085
 72 N    -0.00000    0.03320   -0.12740
 73 N    -0.00000    0.06189    0.21345
 74 O    -0.00000    0.03225   -0.30264

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    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    2.358668   24.654886    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.251467   24.397577    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.539641   24.873057    ( 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  23:52:24  -2.21   +inf  -609.601709    3      1      
iter:   2  23:54:19  -3.12  -3.22  -609.567070    4      1      
iter:   3  23:56:13  -3.67  -3.44  -609.565453    3      1      
iter:   4  23:58:07  -3.89  -3.54  -609.560855    3      1      
iter:   5  00:00:02  -3.79  -3.70  -609.561647    3      1      
iter:   6  00:01:56  -3.99  -3.78  -609.546779    3      1      
iter:   7  00:03:55  -4.43  -3.52  -609.560985    3      1      
iter:   8  00:05:49  -4.69  -4.01  -609.558983    3      1      
iter:   9  00:07:43  -4.95  -4.11  -609.558020    2      1      
iter:  10  00:09:39  -5.28  -4.25  -609.558406    3      1      
iter:  11  00:11:33  -5.74  -4.30  -609.558949    2      1      
iter:  12  00:13:29  -5.89  -4.37  -609.558090    2      1      
iter:  13  00:15:25  -5.90  -4.57  -609.558527    2      1      
iter:  14  00:17:21  -6.44  -4.65  -609.558527    2      1      
iter:  15  00:19:17  -6.59  -4.75  -609.558622    2      1      
iter:  16  00:21:12  -6.94  -4.91  -609.558576    2      1      
iter:  17  00:23:08  -6.68  -5.04  -609.558539    2      1      
iter:  18  00:25:04  -7.04  -5.25  -609.558580    2      1      
iter:  19  00:26:59  -7.61  -5.26  -609.558532    2      1      

Converged after 19 iterations.

Dipole moment: (-53.284051, -25.158930, 1.191340) |e|*Ang

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

Kinetic:       +665.773845
Potential:     -813.441892
External:        +0.000000
XC:            -492.727863
Entropy (-ST):   -0.353252
Local:          +31.014003
--------------------------
Free energy:   -609.735158
Extrapolated:  -609.558532

Fermi level: -5.52129

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.83946    0.21336
  0   296     -5.63615    0.16872
  0   297     -5.56955    0.13742
  0   298     -5.27296    0.01712

  1   295     -5.87250    0.43157
  1   296     -5.62940    0.33187
  1   297     -5.56658    0.27171
  1   298     -5.30885    0.04745



Forces in eV/Ang:
  0 O    -0.00000    0.00546    2.18509
  1 Ti    0.00000   -0.04927   -3.49472
  2 Ti    0.00000   -0.00325    3.05178
  3 O    -2.46454    0.00279   -0.96348
  4 O     2.46454    0.00279   -0.96348
  5 O     0.00000   -0.00079    1.28615
  6 O    -0.00000    0.00671   -1.57138
  7 Ti    0.00000   -0.01202    1.94463
  8 Ti   -0.00000    0.01986   -1.17589
  9 O    -0.77080    0.06864    0.10320
 10 O     0.77080    0.06864    0.10320
 11 O     0.00000   -0.00969   -0.87024
 12 O    -0.00000    0.04208    0.20970
 13 Ti   -0.00000    0.39003   -0.02516
 14 Ti    0.00000   -0.04510   -0.54810
 15 O    -0.12668   -0.06694    0.08309
 16 O     0.12668   -0.06694    0.08309
 17 O    -0.00000    0.16608   -1.24332
 18 O    -0.00000    0.15696    0.64433
 19 Ti   -0.00000    0.37957   -0.69662
 20 Ir    0.00000   -1.29131   -0.16073
 21 O     0.11471   -0.69849    0.23517
 22 O    -0.11471   -0.69849    0.23517
 23 O    -0.00000    0.35623    0.17387
 24 O     0.00000   -0.00980    2.17534
 25 Ti   -0.00000    0.02191   -3.50795
 26 Ti   -0.00000    0.00411    3.05091
 27 O    -2.46164   -0.00094   -0.96179
 28 O     2.46164   -0.00094   -0.96179
 29 O     0.00000   -0.01595    1.20075
 30 O     0.00000   -0.00931   -1.57237
 31 Ti   -0.00000    0.02667    1.96750
 32 Ti   -0.00000    0.09958   -1.39610
 33 O    -0.82768   -0.04084    0.14613
 34 O     0.82768   -0.04084    0.14613
 35 O     0.00000   -0.01540   -0.84809
 36 O    -0.00000    0.05778    0.30140
 37 Ti    0.00000   -0.55883   -0.06714
 38 Ti    0.00000   -0.09334   -0.63180
 39 O    -0.13052    0.08882    0.06580
 40 O     0.13052    0.08882    0.06580
 41 O    -0.00000    0.17954    0.68970
 42 O    -0.00000    0.22458    0.73494
 43 Ti    0.00000   -0.80269   -0.87412
 44 Ti    0.00000   -0.86338   -2.88235
 45 O    -0.66067    2.04341    1.14050
 46 O     0.66067    2.04341    1.14050
 47 O    -0.00000    0.26052    0.84370
 48 O    -0.00000    0.00399    2.16984
 49 Ti   -0.00000    0.02771   -3.46293
 50 Ti    0.00000   -0.00045    3.05386
 51 O    -2.46579   -0.00196   -0.96345
 52 O     2.46579   -0.00196   -0.96345
 53 O    -0.00000    0.01572    1.12688
 54 O    -0.00000    0.00415   -1.57183
 55 Ti    0.00000   -0.01143    1.96890
 56 Ti    0.00000   -0.13092   -1.25059
 57 O    -0.79234   -0.04141    0.10341
 58 O     0.79234   -0.04141    0.10341
 59 O    -0.00000    0.04191   -0.84972
 60 O     0.00000   -0.08364    0.25073
 61 Ti   -0.00000    0.03738   -0.59560
 62 Ti   -0.00000    0.17782   -0.53206
 63 O     0.01772   -0.03314    0.10942
 64 O    -0.01772   -0.03314    0.10942
 65 O     0.00000   -0.24897    0.71353
 66 O     0.00000   -0.29521    0.54007
 67 Ti   -0.00000    0.47358   -0.90250
 68 Ti   -0.00000    2.72752   -1.13686
 69 O    -0.59852   -1.70036    1.03434
 70 O     0.59852   -1.70036    1.03434
 71 O     0.00000   -0.75648    0.32270
 72 N     0.00000   -0.13152   -0.02378
 73 N    -0.00000    0.09821    0.14248
 74 O    -0.00000    0.16545   -0.15636

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    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    2.358343   24.658293    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.252544   24.398779    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.540285   24.874204    ( 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  00:57:56  -4.29   +inf  -609.560824    3      1      
iter:   2  00:59:55  -4.92  -4.18  -609.558233    3      1      
iter:   3  01:01:54  -5.09  -4.36  -609.559255    3      1      
iter:   4  01:03:50  -5.08  -4.50  -609.558454    2      1      
iter:   5  01:05:46  -5.76  -4.69  -609.558606    2      1      
iter:   6  01:07:43  -6.08  -4.79  -609.558614    2      1      
iter:   7  01:09:40  -6.07  -4.91  -609.558510    2      1      
iter:   8  01:11:37  -6.22  -4.97  -609.558501    2      1      
iter:   9  01:13:33  -6.85  -5.11  -609.558501    2      1      
iter:  10  01:15:30  -7.21  -5.25  -609.558524    1      1      
iter:  11  01:17:28  -7.39  -5.28  -609.558533    2      1      
iter:  12  01:19:24  -7.87  -5.51  -609.558514    2      1      

Converged after 12 iterations.

Dipole moment: (-53.284015, -25.158679, 1.190784) |e|*Ang

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

Kinetic:       +665.863186
Potential:     -813.518369
External:        +0.000000
XC:            -492.740716
Entropy (-ST):   -0.353328
Local:          +31.014049
--------------------------
Free energy:   -609.735178
Extrapolated:  -609.558514

Fermi level: -5.52185

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.84003    0.21337
  0   296     -5.63668    0.16871
  0   297     -5.57006    0.13739
  0   298     -5.27365    0.01714

  1   295     -5.87305    0.43157
  1   296     -5.62993    0.33185
  1   297     -5.56710    0.27167
  1   298     -5.30961    0.04753



Forces in eV/Ang:
  0 O    -0.00000    0.00545    2.18487
  1 Ti    0.00000   -0.04928   -3.49509
  2 Ti    0.00000   -0.00325    3.05129
  3 O    -2.46458    0.00279   -0.96363
  4 O     2.46458    0.00279   -0.96363
  5 O     0.00000   -0.00080    1.28626
  6 O    -0.00000    0.00671   -1.57130
  7 Ti    0.00000   -0.01206    1.94474
  8 Ti   -0.00000    0.01985   -1.17545
  9 O    -0.77080    0.06864    0.10325
 10 O     0.77080    0.06864    0.10325
 11 O     0.00000   -0.00970   -0.87017
 12 O    -0.00000    0.04206    0.20967
 13 Ti   -0.00000    0.38991   -0.02515
 14 Ti    0.00000   -0.04511   -0.54800
 15 O    -0.12674   -0.06694    0.08299
 16 O     0.12674   -0.06694    0.08299
 17 O    -0.00000    0.16596   -1.24320
 18 O    -0.00000    0.15686    0.64416
 19 Ti   -0.00000    0.37971   -0.69607
 20 Ir    0.00000   -1.29110   -0.16457
 21 O     0.11503   -0.69888    0.23499
 22 O    -0.11503   -0.69888    0.23499
 23 O    -0.00000    0.35540    0.17290
 24 O     0.00000   -0.00981    2.17511
 25 Ti   -0.00000    0.02191   -3.50832
 26 Ti   -0.00000    0.00411    3.05042
 27 O    -2.46169   -0.00094   -0.96193
 28 O     2.46169   -0.00094   -0.96193
 29 O     0.00000   -0.01595    1.20086
 30 O     0.00000   -0.00931   -1.57229
 31 Ti   -0.00000    0.02671    1.96761
 32 Ti   -0.00000    0.09962   -1.39559
 33 O    -0.82768   -0.04085    0.14617
 34 O     0.82768   -0.04085    0.14617
 35 O     0.00000   -0.01540   -0.84803
 36 O    -0.00000    0.05776    0.30135
 37 Ti    0.00000   -0.55880   -0.06717
 38 Ti    0.00000   -0.09331   -0.63167
 39 O    -0.13058    0.08881    0.06571
 40 O     0.13058    0.08881    0.06571
 41 O    -0.00000    0.17957    0.68928
 42 O    -0.00000    0.22460    0.73470
 43 Ti    0.00000   -0.80237   -0.87422
 44 Ti    0.00000   -0.86318   -2.88047
 45 O    -0.65978    2.04349    1.13786
 46 O     0.65978    2.04349    1.13786
 47 O    -0.00000    0.26123    0.84221
 48 O    -0.00000    0.00399    2.16961
 49 Ti   -0.00000    0.02771   -3.46327
 50 Ti    0.00000   -0.00045    3.05338
 51 O    -2.46585   -0.00196   -0.96359
 52 O     2.46585   -0.00196   -0.96359
 53 O    -0.00000    0.01573    1.12699
 54 O    -0.00000    0.00416   -1.57176
 55 Ti    0.00000   -0.01142    1.96905
 56 Ti    0.00000   -0.13095   -1.25010
 57 O    -0.79235   -0.04140    0.10346
 58 O     0.79235   -0.04140    0.10346
 59 O    -0.00000    0.04192   -0.84965
 60 O     0.00000   -0.08363    0.25071
 61 Ti   -0.00000    0.03754   -0.59556
 62 Ti   -0.00000    0.17778   -0.53197
 63 O     0.01766   -0.03314    0.10940
 64 O    -0.01766   -0.03314    0.10940
 65 O     0.00000   -0.24901    0.71331
 66 O     0.00000   -0.29518    0.53987
 67 Ti   -0.00000    0.47311   -0.90187
 68 Ti   -0.00000    2.72681   -1.13661
 69 O    -0.59863   -1.70023    1.03408
 70 O     0.59863   -1.70023    1.03408
 71 O     0.00000   -0.75640    0.32238
 72 N    -0.00000    0.03062   -0.05540
 73 N     0.00000   -0.01151    0.13147
 74 O    -0.00000    0.12656   -0.15453

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    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    2.358401   24.685835    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.254406   24.422518    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.543542   24.891592    ( 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  -2.45   +inf  -609.553216    4      1      
iter:   2  01:36:23  -3.32  -3.52  -609.565179    3      1      
iter:   3  01:38:24  -3.78  -3.65  -609.557178    3      1      
iter:   4  01:40:23  -3.64  -3.77  -609.557206    3      1      
iter:   5  01:42:21  -4.27  -3.92  -609.557893    3      1      
iter:   6  01:44:20  -4.51  -4.04  -609.558199    3      1      
iter:   7  01:46:18  -4.41  -4.14  -609.556956    3      1      
iter:   8  01:48:16  -4.94  -4.40  -609.557213    2      1      
iter:   9  01:50:14  -5.35  -4.46  -609.556519    2      1      
iter:  10  01:52:12  -5.54  -4.56  -609.557103    2      1      
iter:  11  01:54:09  -5.93  -4.58  -609.556954    2      1      
iter:  12  01:56:06  -6.29  -4.74  -609.556926    2      1      
iter:  13  01:58:03  -6.51  -4.86  -609.557068    2      1      
iter:  14  02:00:00  -6.55  -5.02  -609.556931    2      1      
iter:  15  02:01:57  -6.74  -5.03  -609.556999    2      1      
iter:  16  02:03:54  -7.37  -5.08  -609.556925    2      1      
iter:  17  02:05:53  -7.60  -5.20  -609.557016    2      1      

Converged after 17 iterations.

Dipole moment: (-53.284040, -25.156454, 1.185965) |e|*Ang

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

Kinetic:       +665.831686
Potential:     -813.500293
External:        +0.000000
XC:            -492.724767
Entropy (-ST):   -0.353846
Local:          +31.013282
--------------------------
Free energy:   -609.733939
Extrapolated:  -609.557016

Fermi level: -5.52647

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.84451    0.21335
  0   296     -5.64103    0.16860
  0   297     -5.57449    0.13729
  0   298     -5.27900    0.01726

  1   295     -5.87755    0.43155
  1   296     -5.63433    0.33166
  1   297     -5.57158    0.27151
  1   298     -5.31514    0.04792



Forces in eV/Ang:
  0 O    -0.00000    0.00545    2.18499
  1 Ti    0.00000   -0.04927   -3.49447
  2 Ti    0.00000   -0.00324    3.05150
  3 O    -2.46451    0.00279   -0.96348
  4 O     2.46451    0.00279   -0.96348
  5 O     0.00000   -0.00079    1.28605
  6 O    -0.00000    0.00672   -1.57156
  7 Ti    0.00000   -0.01200    1.94495
  8 Ti   -0.00000    0.01988   -1.17543
  9 O    -0.77083    0.06867    0.10316
 10 O     0.77083    0.06867    0.10316
 11 O     0.00000   -0.00968   -0.87043
 12 O    -0.00000    0.04208    0.20987
 13 Ti   -0.00000    0.38890   -0.02604
 14 Ti    0.00000   -0.04511   -0.54736
 15 O    -0.12633   -0.06680    0.08284
 16 O     0.12633   -0.06680    0.08284
 17 O    -0.00000    0.16478   -1.24159
 18 O    -0.00000    0.15681    0.64293
 19 Ti   -0.00000    0.38059   -0.69338
 20 Ir    0.00000   -1.28520   -0.17024
 21 O     0.11336   -0.69703    0.23651
 22 O    -0.11336   -0.69703    0.23651
 23 O    -0.00000    0.35473    0.17037
 24 O     0.00000   -0.00980    2.17524
 25 Ti   -0.00000    0.02192   -3.50768
 26 Ti   -0.00000    0.00410    3.05062
 27 O    -2.46161   -0.00094   -0.96178
 28 O     2.46161   -0.00094   -0.96178
 29 O     0.00000   -0.01596    1.20061
 30 O     0.00000   -0.00932   -1.57254
 31 Ti   -0.00000    0.02669    1.96784
 32 Ti   -0.00000    0.09956   -1.39551
 33 O    -0.82769   -0.04086    0.14608
 34 O     0.82769   -0.04086    0.14608
 35 O     0.00000   -0.01543   -0.84826
 36 O    -0.00000    0.05736    0.30126
 37 Ti    0.00000   -0.55718   -0.06791
 38 Ti    0.00000   -0.09307   -0.63087
 39 O    -0.13011    0.08875    0.06553
 40 O     0.13011    0.08875    0.06553
 41 O    -0.00000    0.17923    0.68879
 42 O    -0.00000    0.22446    0.73351
 43 Ti    0.00000   -0.80316   -0.87132
 44 Ti    0.00000   -0.86401   -2.87877
 45 O    -0.66012    2.04201    1.13609
 46 O     0.66012    2.04201    1.13609
 47 O    -0.00000    0.26192    0.84003
 48 O    -0.00000    0.00398    2.16974
 49 Ti   -0.00000    0.02771   -3.46265
 50 Ti    0.00000   -0.00045    3.05357
 51 O    -2.46577   -0.00196   -0.96344
 52 O     2.46577   -0.00196   -0.96344
 53 O    -0.00000    0.01573    1.12672
 54 O    -0.00000    0.00415   -1.57201
 55 Ti    0.00000   -0.01147    1.96924
 56 Ti    0.00000   -0.13092   -1.25012
 57 O    -0.79236   -0.04142    0.10336
 58 O     0.79236   -0.04142    0.10336
 59 O    -0.00000    0.04194   -0.84998
 60 O     0.00000   -0.08334    0.25064
 61 Ti   -0.00000    0.03722   -0.59513
 62 Ti   -0.00000    0.17747   -0.53129
 63 O     0.01779   -0.03320    0.10927
 64 O    -0.01779   -0.03320    0.10927
 65 O     0.00000   -0.24868    0.71315
 66 O     0.00000   -0.29511    0.53874
 67 Ti   -0.00000    0.47301   -0.90010
 68 Ti   -0.00000    2.72380   -1.13554
 69 O    -0.59964   -1.70038    1.03348
 70 O     0.59964   -1.70038    1.03348
 71 O     0.00000   -0.75635    0.32113
 72 N    -0.00000    0.23452   -0.16463
 73 N     0.00000   -0.14978    0.23158
 74 O    -0.00000    0.04925   -0.22453

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    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    2.359370   24.676790    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.254625   24.414270    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.543022   24.886238    ( 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  02:22:42  -3.40   +inf  -609.561500    3      1      
iter:   2  02:24:42  -4.25  -3.93  -609.557788    3      1      
iter:   3  02:26:42  -4.70  -4.11  -609.558291    3      1      
iter:   4  02:28:40  -4.58  -4.25  -609.558126    2      1      
iter:   5  02:30:38  -5.18  -4.40  -609.557504    2      1      
iter:   6  02:32:35  -5.40  -4.46  -609.558065    2      1      
iter:   7  02:34:32  -5.46  -4.61  -609.557751    2      1      
iter:   8  02:36:28  -5.86  -4.72  -609.557886    2      1      
iter:   9  02:38:24  -6.30  -4.90  -609.557707    2      1      
iter:  10  02:40:21  -6.60  -4.96  -609.557865    2      1      
iter:  11  02:42:18  -6.88  -4.98  -609.557678    2      1      
iter:  12  02:44:16  -7.12  -5.20  -609.557776    2      1      
iter:  13  02:46:11  -7.56  -5.38  -609.557767    2      1      

Converged after 13 iterations.

Dipole moment: (-53.284038, -25.155465, 1.187500) |e|*Ang

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

Kinetic:       +665.821751
Potential:     -813.484645
External:        +0.000000
XC:            -492.730619
Entropy (-ST):   -0.353854
Local:          +31.012673
--------------------------
Free energy:   -609.734694
Extrapolated:  -609.557767

Fermi level: -5.52491

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.84295    0.21335
  0   296     -5.63954    0.16863
  0   297     -5.57294    0.13729
  0   298     -5.27744    0.01725

  1   295     -5.87598    0.43155
  1   296     -5.63281    0.33168
  1   297     -5.57000    0.27149
  1   298     -5.31356    0.04791



Forces in eV/Ang:
  0 O    -0.00000    0.00545    2.18508
  1 Ti    0.00000   -0.04927   -3.49477
  2 Ti    0.00000   -0.00324    3.05169
  3 O    -2.46446    0.00279   -0.96332
  4 O     2.46446    0.00279   -0.96332
  5 O     0.00000   -0.00080    1.28618
  6 O    -0.00000    0.00671   -1.57143
  7 Ti    0.00000   -0.01202    1.94484
  8 Ti   -0.00000    0.01989   -1.17539
  9 O    -0.77083    0.06866    0.10322
 10 O     0.77083    0.06866    0.10322
 11 O     0.00000   -0.00969   -0.87031
 12 O    -0.00000    0.04205    0.20983
 13 Ti   -0.00000    0.38922   -0.02572
 14 Ti    0.00000   -0.04512   -0.54746
 15 O    -0.12644   -0.06683    0.08292
 16 O     0.12644   -0.06683    0.08292
 17 O    -0.00000    0.16493   -1.24303
 18 O    -0.00000    0.15660    0.64322
 19 Ti   -0.00000    0.38078   -0.69361
 20 Ir    0.00000   -1.28664   -0.16264
 21 O     0.11344   -0.69680    0.23769
 22 O    -0.11344   -0.69680    0.23769
 23 O    -0.00000    0.35564    0.17116
 24 O     0.00000   -0.00981    2.17532
 25 Ti   -0.00000    0.02191   -3.50799
 26 Ti   -0.00000    0.00410    3.05082
 27 O    -2.46156   -0.00094   -0.96162
 28 O     2.46156   -0.00094   -0.96162
 29 O     0.00000   -0.01596    1.20074
 30 O     0.00000   -0.00932   -1.57241
 31 Ti   -0.00000    0.02670    1.96772
 32 Ti   -0.00000    0.09958   -1.39548
 33 O    -0.82770   -0.04086    0.14615
 34 O     0.82770   -0.04086    0.14615
 35 O     0.00000   -0.01542   -0.84817
 36 O    -0.00000    0.05749    0.30128
 37 Ti    0.00000   -0.55774   -0.06766
 38 Ti    0.00000   -0.09313   -0.63107
 39 O    -0.13028    0.08871    0.06556
 40 O     0.13028    0.08871    0.06556
 41 O    -0.00000    0.17946    0.68840
 42 O    -0.00000    0.22470    0.73371
 43 Ti    0.00000   -0.80372   -0.87039
 44 Ti    0.00000   -0.86525   -2.87997
 45 O    -0.66139    2.04150    1.14112
 46 O     0.66139    2.04150    1.14112
 47 O    -0.00000    0.26098    0.84144
 48 O    -0.00000    0.00399    2.16982
 49 Ti   -0.00000    0.02771   -3.46295
 50 Ti    0.00000   -0.00044    3.05377
 51 O    -2.46572   -0.00196   -0.96328
 52 O     2.46572   -0.00196   -0.96328
 53 O    -0.00000    0.01573    1.12688
 54 O    -0.00000    0.00416   -1.57188
 55 Ti    0.00000   -0.01146    1.96913
 56 Ti    0.00000   -0.13094   -1.25006
 57 O    -0.79237   -0.04140    0.10343
 58 O     0.79237   -0.04140    0.10343
 59 O    -0.00000    0.04194   -0.84981
 60 O     0.00000   -0.08343    0.25069
 61 Ti   -0.00000    0.03732   -0.59516
 62 Ti   -0.00000    0.17757   -0.53138
 63 O     0.01773   -0.03314    0.10931
 64 O    -0.01773   -0.03314    0.10931
 65 O     0.00000   -0.24876    0.71314
 66 O     0.00000   -0.29517    0.53911
 67 Ti   -0.00000    0.47343   -0.90072
 68 Ti   -0.00000    2.72521   -1.13547
 69 O    -0.59903   -1.70003    1.03385
 70 O     0.59903   -1.70003    1.03385
 71 O     0.00000   -0.75638    0.32094
 72 N    -0.00000    0.06684   -0.10692
 73 N     0.00000   -0.07591    0.22095
 74 O    -0.00000    0.11375   -0.19425

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    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    2.362470   24.672949    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.255651   24.413998    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.543546   24.887245    ( 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  03:04:29  -3.92   +inf  -609.558596    2      1      
iter:   2  03:06:26  -4.55  -4.28  -609.557700    2      1      
iter:   3  03:08:24  -4.85  -4.36  -609.558423    2      1      
iter:   4  03:10:22  -4.94  -4.45  -609.557974    2      1      
iter:   5  03:12:20  -5.39  -4.66  -609.558134    2      1      
iter:   6  03:14:18  -5.58  -4.77  -609.557980    2      1      
iter:   7  03:16:16  -5.95  -4.90  -609.558093    2      1      
iter:   8  03:18:15  -6.31  -5.05  -609.557985    2      1      
iter:   9  03:20:13  -6.69  -5.18  -609.558086    2      1      
iter:  10  03:22:13  -7.01  -5.22  -609.558023    2      1      
iter:  11  03:24:13  -7.34  -5.30  -609.557994    2      1      
iter:  12  03:26:13  -7.65  -5.41  -609.558046    2      1      

Converged after 12 iterations.

Dipole moment: (-53.284033, -25.152017, 1.188152) |e|*Ang

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

Kinetic:       +665.826221
Potential:     -813.484586
External:        +0.000000
XC:            -492.734932
Entropy (-ST):   -0.353592
Local:          +31.012047
--------------------------
Free energy:   -609.734842
Extrapolated:  -609.558046

Fermi level: -5.52420

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.84238    0.21336
  0   296     -5.63889    0.16865
  0   297     -5.57230    0.13733
  0   298     -5.27643    0.01721

  1   295     -5.87543    0.43157
  1   296     -5.63219    0.33176
  1   297     -5.56935    0.27155
  1   298     -5.31240    0.04772



Forces in eV/Ang:
  0 O    -0.00000    0.00545    2.18549
  1 Ti    0.00000   -0.04927   -3.49395
  2 Ti    0.00000   -0.00324    3.05206
  3 O    -2.46447    0.00279   -0.96324
  4 O     2.46447    0.00279   -0.96324
  5 O     0.00000   -0.00080    1.28633
  6 O    -0.00000    0.00672   -1.57147
  7 Ti    0.00000   -0.01199    1.94517
  8 Ti   -0.00000    0.01989   -1.17515
  9 O    -0.77086    0.06867    0.10331
 10 O     0.77086    0.06867    0.10331
 11 O     0.00000   -0.00969   -0.87033
 12 O    -0.00000    0.04206    0.20979
 13 Ti   -0.00000    0.38955   -0.02573
 14 Ti    0.00000   -0.04505   -0.54793
 15 O    -0.12644   -0.06682    0.08279
 16 O     0.12644   -0.06682    0.08279
 17 O    -0.00000    0.16537   -1.24172
 18 O    -0.00000    0.15694    0.64290
 19 Ti   -0.00000    0.38055   -0.69494
 20 Ir    0.00000   -1.28805   -0.16453
 21 O     0.11379   -0.69754    0.23525
 22 O    -0.11379   -0.69754    0.23525
 23 O    -0.00000    0.35594    0.16995
 24 O     0.00000   -0.00980    2.17574
 25 Ti   -0.00000    0.02191   -3.50716
 26 Ti   -0.00000    0.00410    3.05119
 27 O    -2.46158   -0.00094   -0.96154
 28 O     2.46158   -0.00094   -0.96154
 29 O     0.00000   -0.01596    1.20091
 30 O     0.00000   -0.00932   -1.57245
 31 Ti   -0.00000    0.02666    1.96806
 32 Ti   -0.00000    0.09954   -1.39530
 33 O    -0.82774   -0.04086    0.14624
 34 O     0.82774   -0.04086    0.14624
 35 O     0.00000   -0.01543   -0.84818
 36 O    -0.00000    0.05751    0.30135
 37 Ti    0.00000   -0.55811   -0.06773
 38 Ti    0.00000   -0.09327   -0.63153
 39 O    -0.13026    0.08874    0.06553
 40 O     0.13026    0.08874    0.06553
 41 O    -0.00000    0.17937    0.68878
 42 O    -0.00000    0.22463    0.73376
 43 Ti    0.00000   -0.80412   -0.87307
 44 Ti    0.00000   -0.86143   -2.88600
 45 O    -0.66070    2.04304    1.13885
 46 O     0.66070    2.04304    1.13885
 47 O    -0.00000    0.26120    0.84200
 48 O    -0.00000    0.00398    2.17023
 49 Ti   -0.00000    0.02770   -3.46215
 50 Ti    0.00000   -0.00045    3.05413
 51 O    -2.46573   -0.00196   -0.96321
 52 O     2.46573   -0.00196   -0.96321
 53 O    -0.00000    0.01573    1.12704
 54 O    -0.00000    0.00416   -1.57193
 55 Ti    0.00000   -0.01145    1.96943
 56 Ti    0.00000   -0.13090   -1.24987
 57 O    -0.79239   -0.04141    0.10350
 58 O     0.79239   -0.04141    0.10350
 59 O    -0.00000    0.04194   -0.84983
 60 O     0.00000   -0.08341    0.25066
 61 Ti   -0.00000    0.03736   -0.59557
 62 Ti   -0.00000    0.17766   -0.53192
 63 O     0.01777   -0.03316    0.10918
 64 O    -0.01777   -0.03316    0.10918
 65 O     0.00000   -0.24886    0.71300
 66 O     0.00000   -0.29534    0.53886
 67 Ti   -0.00000    0.47401   -0.90214
 68 Ti   -0.00000    2.72557   -1.13669
 69 O    -0.59885   -1.70050    1.03352
 70 O     0.59885   -1.70050    1.03352
 71 O     0.00000   -0.75704    0.32067
 72 N     0.00000   -0.16865   -0.09081
 73 N    -0.00000    0.07005    0.21761
 74 O    -0.00000    0.23216   -0.21355

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    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    2.363573   24.668949    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.256327   24.414021    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.543310   24.887265    ( 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  -4.10   +inf  -609.562377    3      1      
iter:   2  03:49:58  -4.68  -4.07  -609.557656    3      1      
iter:   3  03:51:58  -5.04  -4.24  -609.558545    3      1      
iter:   4  03:53:59  -5.21  -4.37  -609.558286    3      1      
iter:   5  03:55:58  -5.40  -4.58  -609.558453    3      1      
iter:   6  03:57:58  -5.66  -4.63  -609.558443    3      1      
iter:   7  03:59:57  -5.81  -4.82  -609.558333    3      1      
iter:   8  04:01:57  -6.23  -4.79  -609.558401    2      1      
iter:   9  04:03:54  -6.57  -4.95  -609.558317    2      1      
iter:  10  04:05:50  -6.93  -5.03  -609.558294    2      1      
iter:  11  04:07:46  -7.38  -5.12  -609.558294    2      1      
iter:  12  04:09:42  -7.41  -5.21  -609.558257    2      1      

Converged after 12 iterations.

Dipole moment: (-53.284027, -25.150896, 1.188450) |e|*Ang

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

Kinetic:       +665.942629
Potential:     -813.572223
External:        +0.000000
XC:            -492.764062
Entropy (-ST):   -0.353462
Local:          +31.012130
--------------------------
Free energy:   -609.734988
Extrapolated:  -609.558257

Fermi level: -5.52410

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.84215    0.21335
  0   296     -5.63889    0.16870
  0   297     -5.57232    0.13739
  0   298     -5.27609    0.01717

  1   295     -5.87520    0.43156
  1   296     -5.63218    0.33184
  1   297     -5.56934    0.27165
  1   298     -5.31190    0.04755



Forces in eV/Ang:
  0 O    -0.00000    0.00545    2.18519
  1 Ti    0.00000   -0.04926   -3.49449
  2 Ti    0.00000   -0.00325    3.05173
  3 O    -2.46450    0.00280   -0.96339
  4 O     2.46450    0.00280   -0.96339
  5 O     0.00000   -0.00080    1.28626
  6 O    -0.00000    0.00671   -1.57145
  7 Ti    0.00000   -0.01207    1.94463
  8 Ti   -0.00000    0.01987   -1.17557
  9 O    -0.77084    0.06864    0.10319
 10 O     0.77084    0.06864    0.10319
 11 O     0.00000   -0.00969   -0.87024
 12 O    -0.00000    0.04209    0.20983
 13 Ti   -0.00000    0.38929   -0.02573
 14 Ti    0.00000   -0.04515   -0.54795
 15 O    -0.12669   -0.06692    0.08291
 16 O     0.12669   -0.06692    0.08291
 17 O    -0.00000    0.16555   -1.24233
 18 O    -0.00000    0.15689    0.64344
 19 Ti   -0.00000    0.38055   -0.69401
 20 Ir    0.00000   -1.28996   -0.16381
 21 O     0.11378   -0.69741    0.23672
 22 O    -0.11378   -0.69741    0.23672
 23 O    -0.00000    0.35620    0.17121
 24 O     0.00000   -0.00981    2.17544
 25 Ti   -0.00000    0.02190   -3.50770
 26 Ti   -0.00000    0.00411    3.05086
 27 O    -2.46161   -0.00094   -0.96170
 28 O     2.46161   -0.00094   -0.96170
 29 O     0.00000   -0.01595    1.20084
 30 O     0.00000   -0.00931   -1.57243
 31 Ti   -0.00000    0.02673    1.96752
 32 Ti   -0.00000    0.09964   -1.39565
 33 O    -0.82771   -0.04084    0.14612
 34 O     0.82771   -0.04084    0.14612
 35 O     0.00000   -0.01540   -0.84806
 36 O    -0.00000    0.05761    0.30146
 37 Ti    0.00000   -0.55817   -0.06806
 38 Ti    0.00000   -0.09317   -0.63174
 39 O    -0.13053    0.08882    0.06561
 40 O     0.13053    0.08882    0.06561
 41 O    -0.00000    0.17946    0.68896
 42 O    -0.00000    0.22468    0.73409
 43 Ti    0.00000   -0.80461   -0.87249
 44 Ti    0.00000   -0.86002   -2.88824
 45 O    -0.66081    2.04276    1.14108
 46 O     0.66081    2.04276    1.14108
 47 O    -0.00000    0.26083    0.84328
 48 O    -0.00000    0.00399    2.16994
 49 Ti   -0.00000    0.02770   -3.46265
 50 Ti    0.00000   -0.00044    3.05381
 51 O    -2.46577   -0.00196   -0.96335
 52 O     2.46577   -0.00196   -0.96335
 53 O    -0.00000    0.01573    1.12698
 54 O    -0.00000    0.00416   -1.57190
 55 Ti    0.00000   -0.01143    1.96898
 56 Ti    0.00000   -0.13098   -1.25018
 57 O    -0.79239   -0.04140    0.10342
 58 O     0.79239   -0.04140    0.10342
 59 O    -0.00000    0.04192   -0.84972
 60 O     0.00000   -0.08353    0.25076
 61 Ti   -0.00000    0.03766   -0.59585
 62 Ti   -0.00000    0.17768   -0.53188
 63 O     0.01763   -0.03318    0.10930
 64 O    -0.01763   -0.03318    0.10930
 65 O     0.00000   -0.24893    0.71305
 66 O     0.00000   -0.29538    0.53923
 67 Ti   -0.00000    0.47461   -0.90160
 68 Ti   -0.00000    2.72671   -1.13571
 69 O    -0.59843   -1.70014    1.03460
 70 O     0.59843   -1.70014    1.03460
 71 O     0.00000   -0.75691    0.32138
 72 N     0.00000   -0.14042   -0.05295
 73 N    -0.00000    0.01092    0.17642
 74 O    -0.00000    0.26352   -0.22850

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    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    2.363613   24.666311    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.257032   24.419060    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.542957   24.889590    ( 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  -3.73   +inf  -609.568525    3      1      
iter:   2  04:28:34  -4.30  -3.74  -609.557442    3      1      
iter:   3  04:30:31  -4.60  -3.94  -609.559551    3      1      
iter:   4  04:32:26  -4.68  -4.08  -609.558633    3      1      
iter:   5  04:34:21  -4.88  -4.31  -609.558724    3      1      
iter:   6  04:36:16  -5.38  -4.36  -609.558952    3      1      
iter:   7  04:38:10  -5.45  -4.55  -609.558540    3      1      
iter:   8  04:40:05  -5.79  -4.57  -609.558687    3      1      
iter:   9  04:42:01  -6.08  -4.68  -609.558479    3      1      
iter:  10  04:43:57  -6.50  -4.78  -609.558461    2      1      
iter:  11  04:45:52  -6.99  -4.84  -609.558510    2      1      
iter:  12  04:47:40  -7.21  -4.94  -609.558381    2      1      
iter:  13  04:49:28  -7.32  -5.08  -609.558552    2      1      
iter:  14  04:51:21  -7.59  -5.28  -609.558465    2      1      

Converged after 14 iterations.

Dipole moment: (-53.284026, -25.151338, 1.187958) |e|*Ang

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

Kinetic:       +666.232613
Potential:     -813.802834
External:        +0.000000
XC:            -492.824531
Entropy (-ST):   -0.352912
Local:          +31.012743
--------------------------
Free energy:   -609.734921
Extrapolated:  -609.558465

Fermi level: -5.52455

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.84261    0.21335
  0   296     -5.63953    0.16877
  0   297     -5.57306    0.13754
  0   298     -5.27584    0.01706

  1   295     -5.87564    0.43155
  1   296     -5.63282    0.33200
  1   297     -5.57006    0.27193
  1   298     -5.31128    0.04709



Forces in eV/Ang:
  0 O    -0.00000    0.00545    2.18511
  1 Ti    0.00000   -0.04925   -3.49513
  2 Ti    0.00000   -0.00325    3.05110
  3 O    -2.46444    0.00280   -0.96371
  4 O     2.46444    0.00280   -0.96371
  5 O     0.00000   -0.00080    1.28631
  6 O    -0.00000    0.00671   -1.57119
  7 Ti    0.00000   -0.01208    1.94442
  8 Ti   -0.00000    0.01984   -1.17603
  9 O    -0.77081    0.06865    0.10321
 10 O     0.77081    0.06865    0.10321
 11 O     0.00000   -0.00968   -0.87009
 12 O    -0.00000    0.04216    0.21017
 13 Ti   -0.00000    0.38929   -0.02538
 14 Ti    0.00000   -0.04523   -0.54789
 15 O    -0.12682   -0.06695    0.08299
 16 O     0.12682   -0.06695    0.08299
 17 O    -0.00000    0.16582   -1.24302
 18 O    -0.00000    0.15698    0.64405
 19 Ti   -0.00000    0.37974   -0.69446
 20 Ir    0.00000   -1.29094   -0.16774
 21 O     0.11399   -0.69764    0.23755
 22 O    -0.11399   -0.69764    0.23755
 23 O    -0.00000    0.35623    0.17220
 24 O     0.00000   -0.00981    2.17537
 25 Ti   -0.00000    0.02190   -3.50836
 26 Ti   -0.00000    0.00411    3.05023
 27 O    -2.46155   -0.00094   -0.96202
 28 O     2.46155   -0.00094   -0.96202
 29 O     0.00000   -0.01596    1.20088
 30 O     0.00000   -0.00932   -1.57218
 31 Ti   -0.00000    0.02672    1.96728
 32 Ti   -0.00000    0.09965   -1.39616
 33 O    -0.82769   -0.04085    0.14614
 34 O     0.82769   -0.04085    0.14614
 35 O     0.00000   -0.01540   -0.84792
 36 O    -0.00000    0.05763    0.30190
 37 Ti    0.00000   -0.55842   -0.06797
 38 Ti    0.00000   -0.09322   -0.63160
 39 O    -0.13060    0.08888    0.06570
 40 O     0.13060    0.08888    0.06570
 41 O    -0.00000    0.17945    0.68998
 42 O    -0.00000    0.22458    0.73465
 43 Ti    0.00000   -0.80377   -0.87309
 44 Ti    0.00000   -0.85902   -2.88855
 45 O    -0.66074    2.04311    1.14175
 46 O     0.66074    2.04311    1.14175
 47 O    -0.00000    0.26065    0.84337
 48 O    -0.00000    0.00399    2.16987
 49 Ti   -0.00000    0.02770   -3.46330
 50 Ti    0.00000   -0.00045    3.05319
 51 O    -2.46570   -0.00196   -0.96368
 52 O     2.46570   -0.00196   -0.96368
 53 O    -0.00000    0.01573    1.12699
 54 O    -0.00000    0.00417   -1.57165
 55 Ti    0.00000   -0.01140    1.96876
 56 Ti    0.00000   -0.13097   -1.25060
 57 O    -0.79237   -0.04140    0.10344
 58 O     0.79237   -0.04140    0.10344
 59 O    -0.00000    0.04190   -0.84959
 60 O     0.00000   -0.08355    0.25100
 61 Ti   -0.00000    0.03786   -0.59575
 62 Ti   -0.00000    0.17783   -0.53166
 63 O     0.01771   -0.03321    0.10943
 64 O    -0.01771   -0.03321    0.10943
 65 O     0.00000   -0.24911    0.71324
 66 O     0.00000   -0.29538    0.53972
 67 Ti   -0.00000    0.47445   -0.90132
 68 Ti   -0.00000    2.72720   -1.13561
 69 O    -0.59836   -1.70023    1.03502
 70 O     0.59836   -1.70023    1.03502
 71 O     0.00000   -0.75667    0.32174
 72 N    -0.00000    0.13608    0.06346
 73 N     0.00000   -0.24368    0.08917
 74 O    -0.00000    0.23512   -0.28398

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    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    2.363554   24.660260    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.257286   24.415006    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.542962   24.886365    ( 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  05:08:56  -3.81   +inf  -609.563283    3      1      
iter:   2  05:10:51  -4.60  -4.04  -609.557636    3      1      
iter:   3  05:12:46  -5.07  -4.29  -609.558761    2      1      
iter:   4  05:14:41  -5.28  -4.40  -609.558434    2      1      
iter:   5  05:16:36  -5.18  -4.54  -609.558631    2      1      
iter:   6  05:18:31  -5.47  -4.54  -609.558679    2      1      
iter:   7  05:20:26  -5.79  -4.74  -609.558574    2      1      
iter:   8  05:22:21  -6.25  -4.86  -609.558590    2      1      
iter:   9  05:24:16  -6.53  -4.97  -609.558562    2      1      
iter:  10  05:26:12  -6.63  -5.07  -609.558525    2      1      
iter:  11  05:28:08  -7.19  -5.08  -609.558556    2      1      
iter:  12  05:30:02  -7.32  -5.30  -609.558544    2      1      
iter:  13  05:31:57  -7.70  -5.42  -609.558564    2      1      

Converged after 13 iterations.

Dipole moment: (-53.284023, -25.152209, 1.188444) |e|*Ang

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

Kinetic:       +666.295091
Potential:     -813.854133
External:        +0.000000
XC:            -492.835879
Entropy (-ST):   -0.352570
Local:          +31.012642
--------------------------
Free energy:   -609.734849
Extrapolated:  -609.558564

Fermi level: -5.52394

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.84214    0.21337
  0   296     -5.63902    0.16882
  0   297     -5.57255    0.13760
  0   298     -5.27484    0.01700

  1   295     -5.87517    0.43157
  1   296     -5.63232    0.33209
  1   297     -5.56954    0.27203
  1   298     -5.31013    0.04687



Forces in eV/Ang:
  0 O    -0.00000    0.00545    2.18555
  1 Ti    0.00000   -0.04925   -3.49449
  2 Ti    0.00000   -0.00325    3.05170
  3 O    -2.46444    0.00280   -0.96322
  4 O     2.46444    0.00280   -0.96322
  5 O     0.00000   -0.00080    1.28641
  6 O    -0.00000    0.00671   -1.57130
  7 Ti    0.00000   -0.01208    1.94454
  8 Ti   -0.00000    0.01984   -1.17592
  9 O    -0.77085    0.06865    0.10319
 10 O     0.77085    0.06865    0.10319
 11 O     0.00000   -0.00968   -0.87016
 12 O    -0.00000    0.04221    0.21015
 13 Ti   -0.00000    0.38972   -0.02522
 14 Ti    0.00000   -0.04526   -0.54843
 15 O    -0.12682   -0.06699    0.08292
 16 O     0.12682   -0.06699    0.08292
 17 O    -0.00000    0.16605   -1.24416
 18 O    -0.00000    0.15698    0.64403
 19 Ti   -0.00000    0.37924   -0.69561
 20 Ir    0.00000   -1.29175   -0.16492
 21 O     0.11422   -0.69792    0.23668
 22 O    -0.11422   -0.69792    0.23668
 23 O    -0.00000    0.35649    0.17254
 24 O     0.00000   -0.00981    2.17581
 25 Ti   -0.00000    0.02190   -3.50771
 26 Ti   -0.00000    0.00411    3.05084
 27 O    -2.46154   -0.00094   -0.96153
 28 O     2.46154   -0.00094   -0.96153
 29 O     0.00000   -0.01596    1.20101
 30 O     0.00000   -0.00932   -1.57229
 31 Ti   -0.00000    0.02671    1.96739
 32 Ti   -0.00000    0.09963   -1.39610
 33 O    -0.82773   -0.04085    0.14611
 34 O     0.82773   -0.04085    0.14611
 35 O     0.00000   -0.01540   -0.84799
 36 O    -0.00000    0.05772    0.30192
 37 Ti    0.00000   -0.55904   -0.06806
 38 Ti    0.00000   -0.09329   -0.63214
 39 O    -0.13058    0.08895    0.06563
 40 O     0.13058    0.08895    0.06563
 41 O    -0.00000    0.17953    0.69040
 42 O    -0.00000    0.22466    0.73456
 43 Ti    0.00000   -0.80319   -0.87361
 44 Ti    0.00000   -0.85980   -2.88595
 45 O    -0.66109    2.04360    1.14173
 46 O     0.66109    2.04360    1.14173
 47 O    -0.00000    0.26038    0.84265
 48 O    -0.00000    0.00399    2.17031
 49 Ti   -0.00000    0.02770   -3.46267
 50 Ti    0.00000   -0.00045    3.05379
 51 O    -2.46570   -0.00196   -0.96319
 52 O     2.46570   -0.00196   -0.96319
 53 O    -0.00000    0.01573    1.12710
 54 O    -0.00000    0.00416   -1.57177
 55 Ti    0.00000   -0.01141    1.96885
 56 Ti    0.00000   -0.13095   -1.25052
 57 O    -0.79240   -0.04141    0.10340
 58 O     0.79240   -0.04141    0.10340
 59 O    -0.00000    0.04190   -0.84967
 60 O     0.00000   -0.08366    0.25097
 61 Ti   -0.00000    0.03801   -0.59606
 62 Ti   -0.00000    0.17795   -0.53209
 63 O     0.01780   -0.03324    0.10938
 64 O    -0.01780   -0.03324    0.10938
 65 O     0.00000   -0.24921    0.71322
 66 O     0.00000   -0.29540    0.53958
 67 Ti   -0.00000    0.47429   -0.90213
 68 Ti   -0.00000    2.72752   -1.13603
 69 O    -0.59836   -1.70046    1.03427
 70 O     0.59836   -1.70046    1.03427
 71 O     0.00000   -0.75651    0.32147
 72 N    -0.00000    0.24134    0.14586
 73 N     0.00000   -0.30703    0.05596
 74 O    -0.00000    0.20584   -0.28219

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    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    2.363674   24.643714    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.258110   24.405086    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.543025   24.878013    ( 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  06:04:42  -2.96   +inf  -609.570469    3      1      
iter:   2  06:06:41  -3.74  -3.62  -609.556432    3      1      
iter:   3  06:08:40  -4.19  -3.84  -609.558386    3      1      
iter:   4  06:10:39  -4.41  -3.94  -609.557169    3      1      
iter:   5  06:12:38  -4.32  -4.09  -609.557305    3      1      
iter:   6  06:14:36  -4.53  -4.08  -609.557422    2      1      
iter:   7  06:16:34  -4.87  -4.30  -609.557127    2      1      
iter:   8  06:18:32  -5.36  -4.38  -609.557116    2      1      
iter:   9  06:20:29  -5.69  -4.46  -609.557106    2      1      
iter:  10  06:22:26  -5.98  -4.63  -609.556765    2      1      
iter:  11  06:24:23  -6.34  -4.68  -609.557184    2      1      
iter:  12  06:26:19  -6.73  -4.87  -609.557012    2      1      
iter:  13  06:28:15  -6.76  -4.94  -609.557051    2      1      
iter:  14  06:30:11  -7.44  -5.17  -609.557030    2      1      

Converged after 14 iterations.

Dipole moment: (-53.284022, -25.154473, 1.190073) |e|*Ang

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

Kinetic:       +666.453299
Potential:     -813.978436
External:        +0.000000
XC:            -492.870007
Entropy (-ST):   -0.351840
Local:          +31.014034
--------------------------
Free energy:   -609.732950
Extrapolated:  -609.557030

Fermi level: -5.52228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.84061    0.21338
  0   296     -5.63768    0.16894
  0   297     -5.57119    0.13776
  0   298     -5.27229    0.01686

  1   295     -5.87363    0.43159
  1   296     -5.63095    0.33234
  1   297     -5.56814    0.27230
  1   298     -5.30717    0.04632



Forces in eV/Ang:
  0 O    -0.00000    0.00546    2.18571
  1 Ti    0.00000   -0.04925   -3.49494
  2 Ti    0.00000   -0.00325    3.05166
  3 O    -2.46412    0.00280   -0.96315
  4 O     2.46412    0.00280   -0.96315
  5 O     0.00000   -0.00079    1.28620
  6 O    -0.00000    0.00672   -1.57118
  7 Ti    0.00000   -0.01209    1.94447
  8 Ti   -0.00000    0.01983   -1.17587
  9 O    -0.77089    0.06867    0.10328
 10 O     0.77089    0.06867    0.10328
 11 O     0.00000   -0.00967   -0.86983
 12 O    -0.00000    0.04236    0.21037
 13 Ti   -0.00000    0.39040   -0.02463
 14 Ti    0.00000   -0.04537   -0.54914
 15 O    -0.12711   -0.06700    0.08301
 16 O     0.12711   -0.06700    0.08301
 17 O    -0.00000    0.16680   -1.24727
 18 O    -0.00000    0.15700    0.64503
 19 Ti   -0.00000    0.37827   -0.69636
 20 Ir    0.00000   -1.29480   -0.16046
 21 O     0.11505   -0.69846    0.23850
 22 O    -0.11505   -0.69846    0.23850
 23 O    -0.00000    0.35738    0.17664
 24 O     0.00000   -0.00981    2.17598
 25 Ti   -0.00000    0.02191   -3.50818
 26 Ti   -0.00000    0.00410    3.05080
 27 O    -2.46122   -0.00094   -0.96146
 28 O     2.46122   -0.00094   -0.96146
 29 O     0.00000   -0.01596    1.20082
 30 O     0.00000   -0.00934   -1.57218
 31 Ti   -0.00000    0.02671    1.96732
 32 Ti   -0.00000    0.09964   -1.39614
 33 O    -0.82776   -0.04085    0.14621
 34 O     0.82776   -0.04085    0.14621
 35 O     0.00000   -0.01542   -0.84770
 36 O    -0.00000    0.05786    0.30227
 37 Ti    0.00000   -0.56040   -0.06810
 38 Ti    0.00000   -0.09345   -0.63293
 39 O    -0.13087    0.08898    0.06567
 40 O     0.13087    0.08898    0.06567
 41 O    -0.00000    0.17974    0.69109
 42 O    -0.00000    0.22470    0.73532
 43 Ti    0.00000   -0.80185   -0.87307
 44 Ti    0.00000   -0.86087   -2.88113
 45 O    -0.66146    2.04395    1.14619
 46 O     0.66146    2.04395    1.14619
 47 O    -0.00000    0.25908    0.84401
 48 O    -0.00000    0.00398    2.17047
 49 Ti   -0.00000    0.02769   -3.46314
 50 Ti    0.00000   -0.00044    3.05376
 51 O    -2.46538   -0.00196   -0.96312
 52 O     2.46538   -0.00196   -0.96312
 53 O    -0.00000    0.01573    1.12689
 54 O    -0.00000    0.00417   -1.57166
 55 Ti    0.00000   -0.01140    1.96879
 56 Ti    0.00000   -0.13094   -1.25048
 57 O    -0.79244   -0.04142    0.10348
 58 O     0.79244   -0.04142    0.10348
 59 O    -0.00000    0.04191   -0.84941
 60 O     0.00000   -0.08382    0.25122
 61 Ti   -0.00000    0.03850   -0.59663
 62 Ti   -0.00000    0.17828   -0.53260
 63 O     0.01770   -0.03326    0.10945
 64 O    -0.01770   -0.03326    0.10945
 65 O     0.00000   -0.24944    0.71305
 66 O     0.00000   -0.29547    0.54027
 67 Ti   -0.00000    0.47390   -0.90185
 68 Ti   -0.00000    2.72935   -1.13545
 69 O    -0.59767   -1.70029    1.03534
 70 O     0.59767   -1.70029    1.03534
 71 O     0.00000   -0.75588    0.32318
 72 N    -0.00000    0.49947    0.30770
 73 N     0.00000   -0.51795   -0.04784
 74 O    -0.00000    0.11416   -0.29164

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    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    2.364156   24.627237    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.258388   24.392993    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.542817   24.868024    ( 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  06:55:15  -2.92   +inf  -609.568745    3      1      
iter:   2  06:57:12  -3.75  -3.65  -609.554881    3      1      
iter:   3  06:59:08  -4.25  -3.85  -609.557422    2      1      
iter:   4  07:01:04  -4.47  -3.98  -609.556447    3      1      
iter:   5  07:03:00  -4.36  -4.13  -609.556311    2      1      
iter:   6  07:04:57  -4.76  -4.14  -609.556746    2      1      
iter:   7  07:06:54  -4.98  -4.42  -609.556279    3      1      
iter:   8  07:08:51  -5.40  -4.47  -609.556386    2      1      
iter:   9  07:10:48  -5.67  -4.57  -609.556285    2      1      
iter:  10  07:12:44  -6.00  -4.69  -609.556215    2      1      
iter:  11  07:14:41  -6.43  -4.76  -609.556304    2      1      
iter:  12  07:16:38  -6.73  -4.86  -609.556101    2      1      
iter:  13  07:18:36  -6.85  -5.08  -609.556272    2      1      
iter:  14  07:20:33  -7.39  -5.26  -609.556229    2      1      
iter:  15  07:22:30  -7.47  -5.30  -609.556253    2      1      

Converged after 15 iterations.

Dipole moment: (-53.284018, -25.156173, 1.192655) |e|*Ang

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

Kinetic:       +666.557085
Potential:     -814.065904
External:        +0.000000
XC:            -492.888434
Entropy (-ST):   -0.351165
Local:          +31.016583
--------------------------
Free energy:   -609.731835
Extrapolated:  -609.556253

Fermi level: -5.51968

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.83820    0.21339
  0   296     -5.63531    0.16904
  0   297     -5.56884    0.13789
  0   298     -5.26885    0.01673

  1   295     -5.87121    0.43161
  1   296     -5.62858    0.33253
  1   297     -5.56576    0.27254
  1   298     -5.30342    0.04585



Forces in eV/Ang:
  0 O    -0.00000    0.00546    2.18569
  1 Ti    0.00000   -0.04926   -3.49453
  2 Ti    0.00000   -0.00325    3.05190
  3 O    -2.46443    0.00280   -0.96323
  4 O     2.46443    0.00280   -0.96323
  5 O     0.00000   -0.00079    1.28658
  6 O    -0.00000    0.00672   -1.57113
  7 Ti    0.00000   -0.01203    1.94459
  8 Ti   -0.00000    0.01982   -1.17603
  9 O    -0.77081    0.06867    0.10335
 10 O     0.77081    0.06867    0.10335
 11 O     0.00000   -0.00967   -0.86972
 12 O    -0.00000    0.04244    0.21041
 13 Ti   -0.00000    0.39133   -0.02405
 14 Ti    0.00000   -0.04533   -0.54982
 15 O    -0.12730   -0.06707    0.08304
 16 O     0.12730   -0.06707    0.08304
 17 O    -0.00000    0.16788   -1.24751
 18 O    -0.00000    0.15745    0.64595
 19 Ti   -0.00000    0.37661   -0.70094
 20 Ir    0.00000   -1.29894   -0.16621
 21 O     0.11622   -0.70016    0.23521
 22 O    -0.11622   -0.70016    0.23521
 23 O    -0.00000    0.35721    0.17757
 24 O     0.00000   -0.00980    2.17595
 25 Ti   -0.00000    0.02191   -3.50777
 26 Ti   -0.00000    0.00410    3.05102
 27 O    -2.46153   -0.00094   -0.96153
 28 O     2.46153   -0.00094   -0.96153
 29 O     0.00000   -0.01596    1.20124
 30 O     0.00000   -0.00934   -1.57215
 31 Ti   -0.00000    0.02663    1.96743
 32 Ti   -0.00000    0.09958   -1.39646
 33 O    -0.82770   -0.04085    0.14629
 34 O     0.82770   -0.04085    0.14629
 35 O     0.00000   -0.01541   -0.84757
 36 O    -0.00000    0.05807    0.30258
 37 Ti    0.00000   -0.56156   -0.06752
 38 Ti    0.00000   -0.09376   -0.63351
 39 O    -0.13096    0.08912    0.06580
 40 O     0.13096    0.08912    0.06580
 41 O    -0.00000    0.17988    0.69241
 42 O    -0.00000    0.22453    0.73631
 43 Ti    0.00000   -0.79993   -0.87879
 44 Ti    0.00000   -0.85839   -2.88260
 45 O    -0.66027    2.04632    1.14257
 46 O     0.66027    2.04632    1.14257
 47 O    -0.00000    0.25928    0.84337
 48 O    -0.00000    0.00398    2.17045
 49 Ti   -0.00000    0.02770   -3.46276
 50 Ti    0.00000   -0.00045    3.05398
 51 O    -2.46569   -0.00196   -0.96320
 52 O     2.46569   -0.00196   -0.96320
 53 O    -0.00000    0.01573    1.12727
 54 O    -0.00000    0.00417   -1.57162
 55 Ti    0.00000   -0.01138    1.96884
 56 Ti    0.00000   -0.13087   -1.25072
 57 O    -0.79236   -0.04143    0.10353
 58 O     0.79236   -0.04143    0.10353
 59 O    -0.00000    0.04189   -0.84930
 60 O     0.00000   -0.08396    0.25130
 61 Ti   -0.00000    0.03850   -0.59693
 62 Ti   -0.00000    0.17859   -0.53325
 63 O     0.01783   -0.03334    0.10955
 64 O    -0.01783   -0.03334    0.10955
 65 O     0.00000   -0.24975    0.71359
 66 O     0.00000   -0.29547    0.54105
 67 Ti   -0.00000    0.47345   -0.90454
 68 Ti   -0.00000    2.73055   -1.13836
 69 O    -0.59759   -1.70092    1.03438
 70 O     0.59759   -1.70092    1.03438
 71 O     0.00000   -0.75600    0.32351
 72 N    -0.00000    0.59679    0.38126
 73 N     0.00000   -0.59281   -0.11485
 74 O    -0.00000    0.09444   -0.31140

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    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    2.364816   24.610766    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.258352   24.379449    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.542750   24.856930    ( 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  -2.89   +inf  -609.565216    3      1      
iter:   2  07:50:48  -3.76  -3.71  -609.554614    3      1      
iter:   3  07:52:48  -4.29  -3.88  -609.556903    2      1      
