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

User:   hao@node045.cluster
Date:   Sun Jan 23 05:52:57 2022
Arch:   x86_64
Pid:    91338
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: 150.02 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                     
                 NO               
          OTi   O TiTiO           
            O   N                 
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   OTi   O           
        Ti        O               
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   O     O             
       Ti   Oi  TiOO              
        O     O    Ti   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    1.963610   24.349057    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.471580   23.358090    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.233648   23.646152    ( 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  05:55:38  +0.73   +inf  -729.497274    3      1      
iter:   2  05:57:33  -0.12  -0.89  -688.731539    32     1      
iter:   3  05:59:29  +0.82  -0.94  -619.533489    35     1      
iter:   4  06:01:25  +0.22  -1.25  -614.881826    33     1      
iter:   5  06:03:19  -0.23  -1.34  -611.212360    4      1      
iter:   6  06:05:13  -0.11  -1.36  -633.860810    37     1      
iter:   7  06:07:08  -0.30  -1.20  -612.919836    33     1      
iter:   8  06:09:02  -0.21  -1.41  -614.374882    35     1      
iter:   9  06:10:57  -0.93  -1.54  -614.793990    5      1      
iter:  10  06:12:53  -1.33  -1.55  -613.834062    4      1      
iter:  11  06:14:47  -0.76  -1.60  -612.375900    31     1      
iter:  12  06:16:42  -1.37  -1.82  -612.179438    5      1      
iter:  13  06:18:37  -1.45  -1.89  -612.128710    4      1      
iter:  14  06:20:32  -1.80  -2.05  -612.218174    4      1      
iter:  15  06:22:27  -1.90  -2.08  -612.143946    4      1      
iter:  16  06:24:22  -1.77  -2.18  -612.116808    5      1      
iter:  17  06:26:17  -1.86  -2.34  -612.433223    34     1      
iter:  18  06:28:11  -2.49  -2.39  -612.313775    4      1      
iter:  19  06:30:07  -2.34  -2.43  -612.086419    35     1      
iter:  20  06:32:01  -2.88  -2.58  -612.154766    3      1      
iter:  21  06:33:56  -2.81  -2.69  -612.071412    5      1      
iter:  22  06:35:50  -3.26  -2.75  -612.098914    3      1      
iter:  23  06:37:45  -3.36  -3.01  -612.102051    3      1      
iter:  24  06:39:39  -3.42  -3.12  -612.138442    3      1      
iter:  25  06:41:34  -3.64  -3.16  -612.124829    2      1      
iter:  26  06:43:30  -3.89  -3.25  -612.120637    2      1      
iter:  27  06:45:23  -4.01  -3.27  -612.100412    3      1      
iter:  28  06:47:29  -4.28  -3.31  -612.111963    3      1      
iter:  29  06:49:40  -4.38  -3.31  -612.106075    3      1      
iter:  30  06:51:49  -4.61  -3.32  -612.105406    3      1      
iter:  31  06:54:01  -4.20  -3.37  -612.104187    2      1      
iter:  32  06:56:10  -4.29  -3.43  -612.103269    3      1      
iter:  33  06:58:22  -4.26  -3.50  -612.105831    3      1      
iter:  34  07:00:31  -4.66  -3.65  -612.103776    3      1      
iter:  35  07:02:41  -4.98  -3.68  -612.105310    2      1      
iter:  36  07:04:52  -4.32  -3.70  -612.102317    3      1      
iter:  37  07:07:04  -4.95  -3.83  -612.105062    3      1      
iter:  38  07:09:14  -5.29  -3.90  -612.104715    2      1      
iter:  39  07:11:25  -4.91  -4.01  -612.103483    2      1      
iter:  40  07:13:34  -5.65  -4.20  -612.103969    2      1      
iter:  41  07:15:43  -5.70  -4.38  -612.104283    2      1      
iter:  42  07:17:54  -6.28  -4.48  -612.104194    2      1      
iter:  43  07:20:05  -6.33  -4.51  -612.104155    2      1      
iter:  44  07:22:16  -6.16  -4.57  -612.104444    2      1      
iter:  45  07:24:27  -6.68  -4.60  -612.104122    2      1      
iter:  46  07:26:39  -6.74  -4.75  -612.104228    2      1      
iter:  47  07:28:48  -7.21  -4.85  -612.104159    2      1      
iter:  48  07:30:58  -7.01  -4.90  -612.104251    2      1      
iter:  49  07:33:10  -6.91  -4.99  -612.104199    2      1      
iter:  50  07:35:21  -7.25  -5.13  -612.104240    2      1      
iter:  51  07:37:31  -7.24  -5.33  -612.104269    2      1      
iter:  52  07:39:39  -7.92  -5.46  -612.104277    2      1      

Converged after 52 iterations.

Dipole moment: (-53.287335, -25.372097, -0.282617) |e|*Ang

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

Kinetic:       +668.554278
Potential:     -819.479162
External:        +0.000000
XC:            -492.086758
Entropy (-ST):   -0.414170
Local:          +31.114450
--------------------------
Free energy:   -612.311362
Extrapolated:  -612.104277

Fermi level: -6.96744

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.23789    0.20829
  0   296     -7.19737    0.20196
  0   297     -6.86567    0.05899
  0   298     -6.82000    0.04139

  1   295     -7.24250    0.41775
  1   296     -7.23516    0.41585
  1   297     -6.87622    0.12735
  1   298     -6.84694    0.10249



Forces in eV/Ang:
  0 O    -0.00000    0.00427    2.11573
  1 Ti    0.00000   -0.04270   -3.30547
  2 Ti    0.00000   -0.00274    3.11015
  3 O    -2.40949    0.00184   -0.98355
  4 O     2.40949    0.00184   -0.98355
  5 O     0.00000   -0.00446    1.11652
  6 O    -0.00000    0.00507   -1.71508
  7 Ti    0.00000   -0.00116    2.10965
  8 Ti   -0.00000    0.02719   -0.87466
  9 O    -0.77004    0.06487    0.05194
 10 O     0.77004    0.06487    0.05194
 11 O     0.00000   -0.01286   -1.06904
 12 O    -0.00000    0.01323   -0.03002
 13 Ti   -0.00000    0.04212   -0.00933
 14 Ti    0.00000   -0.02602   -0.01908
 15 O    -0.00002   -0.00438    0.01537
 16 O     0.00002   -0.00438    0.01537
 17 O    -0.00000    0.16294   -0.20675
 18 O     0.00000   -0.00341    0.05121
 19 Ti   -0.00000    0.07689    0.00734
 20 Ir    0.00000   -0.52685   -0.06883
 21 O     0.02425   -0.13168   -0.08781
 22 O    -0.02425   -0.13168   -0.08781
 23 O    -0.00000    0.05985   -0.04137
 24 O     0.00000   -0.00921    2.10543
 25 Ti   -0.00000    0.02169   -3.31482
 26 Ti   -0.00000    0.00297    3.10777
 27 O    -2.40705   -0.00043   -0.98202
 28 O     2.40705   -0.00043   -0.98202
 29 O     0.00000   -0.01587    1.02301
 30 O     0.00000   -0.00633   -1.71261
 31 Ti   -0.00000    0.02364    2.13830
 32 Ti   -0.00000    0.09474   -1.07348
 33 O    -0.82844   -0.04355    0.09385
 34 O     0.82844   -0.04355    0.09385
 35 O     0.00000   -0.02164   -1.04827
 36 O     0.00000   -0.00778    0.01281
 37 Ti    0.00000   -0.10018    0.02543
 38 Ti   -0.00000    0.00304   -0.01978
 39 O    -0.00611    0.01706    0.00471
 40 O     0.00611    0.01706    0.00471
 41 O     0.00000   -0.00820    0.07486
 42 O    -0.00000    0.02323    0.07260
 43 Ti    0.00000   -0.09933    0.02010
 44 Ti    0.00000   -0.55688    0.54683
 45 O    -0.06076    0.23392   -0.07731
 46 O     0.06076    0.23392   -0.07731
 47 O    -0.00000    0.03076    0.04162
 48 O    -0.00000    0.00384    2.10186
 49 Ti   -0.00000    0.02218   -3.27076
 50 Ti   -0.00000    0.00013    3.10997
 51 O    -2.41064   -0.00153   -0.98359
 52 O     2.41064   -0.00153   -0.98359
 53 O    -0.00000    0.01523    0.95496
 54 O    -0.00000    0.00247   -1.71105
 55 Ti    0.00000   -0.01948    2.13091
 56 Ti    0.00000   -0.12815   -0.95701
 57 O    -0.79133   -0.03835    0.05399
 58 O     0.79133   -0.03835    0.05399
 59 O    -0.00000    0.05016   -1.03305
 60 O     0.00000   -0.01108    0.01629
 61 Ti   -0.00000    0.00239   -0.03850
 62 Ti   -0.00000    0.03162   -0.02800
 63 O     0.00122   -0.01379    0.01743
 64 O    -0.00122   -0.01379    0.01743
 65 O     0.00000   -0.03562    0.07342
 66 O     0.00000   -0.02124    0.02446
 67 Ti   -0.00000    0.05008   -0.05276
 68 Ti   -0.00000    0.26856   -0.10183
 69 O    -0.08218   -0.14439    0.17964
 70 O     0.08218   -0.14439    0.17964
 71 O     0.00000   -0.06173    0.02433
 72 N     0.00000   -0.39113    0.63238
 73 N    -0.00000    0.22026    0.04466
 74 O    -0.00000    0.86413   -0.79410

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   O TiTiO           
            O   N                 
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   OTi   O           
        Ti        O               
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   O     O             
       Ti   Oi  TiOO              
        O     O    Ti   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    1.969476   24.352481    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.475502   23.360070    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.235218   23.639753    ( 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  08:07:37  -3.48   +inf  -612.109690    3      1      
iter:   2  08:09:48  -4.21  -3.89  -612.113655    3      1      
iter:   3  08:12:00  -4.61  -3.92  -612.109515    3      1      
iter:   4  08:14:08  -4.63  -4.01  -612.110181    2      1      
iter:   5  08:16:20  -5.39  -4.19  -612.110019    2      1      
iter:   6  08:18:31  -4.94  -4.32  -612.109985    3      1      
iter:   7  08:20:41  -5.06  -4.42  -612.110249    2      1      
iter:   8  08:22:51  -5.49  -4.52  -612.110194    2      1      
iter:   9  08:25:00  -5.60  -4.67  -612.109928    2      1      
iter:  10  08:27:11  -6.01  -4.70  -612.110366    2      1      
iter:  11  08:29:22  -6.12  -4.72  -612.109910    2      1      
iter:  12  08:31:32  -6.34  -4.84  -612.110148    2      1      
iter:  13  08:33:44  -6.35  -4.92  -612.110041    2      1      
iter:  14  08:35:55  -6.64  -5.07  -612.110005    1      1      
iter:  15  08:38:05  -7.02  -5.15  -612.110100    2      1      
iter:  16  08:40:15  -7.20  -5.31  -612.109974    2      1      
iter:  17  08:42:26  -7.28  -5.37  -612.110109    2      1      
iter:  18  08:44:37  -7.53  -5.41  -612.109988    2      1      

Converged after 18 iterations.

Dipole moment: (-53.287284, -25.369535, -0.278614) |e|*Ang

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

Kinetic:       +668.664122
Potential:     -819.561466
External:        +0.000000
XC:            -492.116553
Entropy (-ST):   -0.414696
Local:          +31.111256
--------------------------
Free energy:   -612.317336
Extrapolated:  -612.109988

Fermi level: -6.96391

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.23385    0.20822
  0   296     -7.19364    0.20192
  0   297     -6.86234    0.05908
  0   298     -6.81650    0.04140

  1   295     -7.23878    0.41771
  1   296     -7.23134    0.41577
  1   297     -6.87297    0.12761
  1   298     -6.84344    0.10250



Forces in eV/Ang:
  0 O    -0.00000    0.00427    2.11506
  1 Ti    0.00000   -0.04272   -3.30534
  2 Ti    0.00000   -0.00274    3.11035
  3 O    -2.40961    0.00184   -0.98373
  4 O     2.40961    0.00184   -0.98373
  5 O     0.00000   -0.00446    1.11606
  6 O    -0.00000    0.00508   -1.71568
  7 Ti    0.00000   -0.00114    2.10988
  8 Ti   -0.00000    0.02716   -0.87407
  9 O    -0.76988    0.06488    0.05160
 10 O     0.76988    0.06488    0.05160
 11 O     0.00000   -0.01289   -1.06962
 12 O    -0.00000    0.01317   -0.03029
 13 Ti   -0.00000    0.03963   -0.00942
 14 Ti    0.00000   -0.02597   -0.01773
 15 O     0.00038   -0.00408    0.01506
 16 O    -0.00038   -0.00408    0.01506
 17 O    -0.00000    0.15896   -0.19993
 18 O     0.00000   -0.00413    0.04960
 19 Ti   -0.00000    0.07528    0.00888
 20 Ir    0.00000   -0.51100   -0.06236
 21 O     0.02266   -0.12521   -0.08507
 22 O    -0.02266   -0.12521   -0.08507
 23 O    -0.00000    0.05927   -0.04022
 24 O     0.00000   -0.00922    2.10474
 25 Ti   -0.00000    0.02172   -3.31468
 26 Ti   -0.00000    0.00297    3.10796
 27 O    -2.40717   -0.00043   -0.98221
 28 O     2.40717   -0.00043   -0.98221
 29 O     0.00000   -0.01588    1.02247
 30 O     0.00000   -0.00631   -1.71320
 31 Ti   -0.00000    0.02363    2.13850
 32 Ti   -0.00000    0.09470   -1.07268
 33 O    -0.82826   -0.04357    0.09347
 34 O     0.82826   -0.04357    0.09347
 35 O     0.00000   -0.02165   -1.04891
 36 O     0.00000   -0.00829    0.01164
 37 Ti    0.00000   -0.09673    0.02552
 38 Ti   -0.00000    0.00338   -0.01816
 39 O    -0.00576    0.01674    0.00434
 40 O     0.00576    0.01674    0.00434
 41 O     0.00000   -0.00900    0.07014
 42 O    -0.00000    0.02252    0.07084
 43 Ti    0.00000   -0.09840    0.01958
 44 Ti    0.00000   -0.52000    0.34473
 45 O    -0.05226    0.22076   -0.08414
 46 O     0.05226    0.22076   -0.08414
 47 O    -0.00000    0.02884    0.04328
 48 O    -0.00000    0.00385    2.10117
 49 Ti   -0.00000    0.02217   -3.27060
 50 Ti   -0.00000    0.00013    3.11017
 51 O    -2.41077   -0.00153   -0.98378
 52 O     2.41077   -0.00153   -0.98378
 53 O    -0.00000    0.01523    0.95443
 54 O    -0.00000    0.00246   -1.71164
 55 Ti    0.00000   -0.01948    2.13106
 56 Ti    0.00000   -0.12809   -0.95627
 57 O    -0.79114   -0.03834    0.05360
 58 O     0.79114   -0.03834    0.05360
 59 O    -0.00000    0.05021   -1.03362
 60 O     0.00000   -0.01075    0.01510
 61 Ti   -0.00000    0.00215   -0.03557
 62 Ti   -0.00000    0.03115   -0.02676
 63 O     0.00092   -0.01373    0.01698
 64 O    -0.00092   -0.01373    0.01698
 65 O     0.00000   -0.03435    0.06979
 66 O     0.00000   -0.01993    0.02313
 67 Ti   -0.00000    0.05139   -0.05320
 68 Ti   -0.00000    0.25468   -0.09703
 69 O    -0.07390   -0.13078    0.17577
 70 O     0.07390   -0.13078    0.17577
 71 O     0.00000   -0.05941    0.02500
 72 N     0.00000   -0.56645    0.31530
 73 N    -0.00000    0.29688    0.30287
 74 O    -0.00000    0.86558   -0.58044

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   O TiTiO           
            O   N                 
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   OTi   O           
        Ti        O               
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   O     O             
       Ti   Oi  TiOO              
        O     O    Ti   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    1.974901   24.354435    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.480650   23.364293    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.237389   23.633694    ( 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  09:08:48  -3.38   +inf  -612.150424    3      1      
iter:   2  09:10:52  -3.93  -3.31  -612.093630    4      1      
iter:   3  09:13:03  -4.49  -3.26  -612.119992    3      1      
iter:   4  09:15:13  -4.64  -3.85  -612.110841    3      1      
iter:   5  09:17:24  -4.68  -3.87  -612.120650    3      1      
iter:   6  09:19:35  -4.63  -3.92  -612.112521    2      1      
iter:   7  09:21:46  -4.99  -4.19  -612.110049    2      1      
iter:   8  09:23:51  -5.30  -4.04  -612.115048    2      1      
iter:   9  09:26:03  -5.83  -4.62  -612.114293    2      1      
iter:  10  09:28:12  -6.07  -4.67  -612.114663    2      1      
iter:  11  09:30:23  -5.87  -4.82  -612.114632    2      1      
iter:  12  09:32:29  -6.40  -5.00  -612.114569    2      1      
iter:  13  09:34:40  -6.70  -5.00  -612.114587    2      1      
iter:  14  09:36:52  -6.92  -5.04  -612.114465    2      1      
iter:  15  09:39:03  -7.03  -5.20  -612.114686    2      1      
iter:  16  09:41:14  -7.18  -5.22  -612.114517    2      1      
iter:  17  09:43:27  -7.69  -5.36  -612.114545    2      1      

Converged after 17 iterations.

Dipole moment: (-53.287279, -25.368195, -0.274455) |e|*Ang

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

Kinetic:       +669.364616
Potential:     -820.115926
External:        +0.000000
XC:            -492.266345
Entropy (-ST):   -0.414943
Local:          +31.110582
--------------------------
Free energy:   -612.322016
Extrapolated:  -612.114545

Fermi level: -6.95996

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.22944    0.20816
  0   296     -7.18978    0.20194
  0   297     -6.85863    0.05919
  0   298     -6.81244    0.04137

  1   295     -7.23495    0.41774
  1   296     -7.22730    0.41575
  1   297     -6.86934    0.12790
  1   298     -6.83937    0.10242



Forces in eV/Ang:
  0 O    -0.00000    0.00427    2.11467
  1 Ti    0.00000   -0.04276   -3.30524
  2 Ti    0.00000   -0.00274    3.11072
  3 O    -2.40945    0.00183   -0.98378
  4 O     2.40945    0.00183   -0.98378
  5 O     0.00000   -0.00446    1.11569
  6 O    -0.00000    0.00507   -1.71608
  7 Ti    0.00000   -0.00115    2.11024
  8 Ti   -0.00000    0.02723   -0.87385
  9 O    -0.76989    0.06491    0.05155
 10 O     0.76989    0.06491    0.05155
 11 O     0.00000   -0.01290   -1.06998
 12 O    -0.00000    0.01307   -0.02959
 13 Ti   -0.00000    0.03540   -0.01006
 14 Ti    0.00000   -0.02566   -0.01641
 15 O     0.00078   -0.00372    0.01511
 16 O    -0.00078   -0.00372    0.01511
 17 O    -0.00000    0.15339   -0.18951
 18 O     0.00000   -0.00494    0.04866
 19 Ti   -0.00000    0.07338    0.01009
 20 Ir    0.00000   -0.49224   -0.05696
 21 O     0.01936   -0.11578   -0.07802
 22 O    -0.01936   -0.11578   -0.07802
 23 O    -0.00000    0.05825   -0.03725
 24 O     0.00000   -0.00922    2.10435
 25 Ti   -0.00000    0.02176   -3.31457
 26 Ti   -0.00000    0.00297    3.10833
 27 O    -2.40701   -0.00043   -0.98226
 28 O     2.40701   -0.00043   -0.98226
 29 O     0.00000   -0.01589    1.02195
 30 O     0.00000   -0.00630   -1.71358
 31 Ti   -0.00000    0.02369    2.13894
 32 Ti   -0.00000    0.09473   -1.07195
 33 O    -0.82827   -0.04360    0.09343
 34 O     0.82827   -0.04360    0.09343
 35 O     0.00000   -0.02166   -1.04933
 36 O     0.00000   -0.00907    0.01112
 37 Ti    0.00000   -0.09097    0.02543
 38 Ti   -0.00000    0.00408   -0.01613
 39 O    -0.00537    0.01627    0.00437
 40 O     0.00537    0.01627    0.00437
 41 O     0.00000   -0.01013    0.06613
 42 O    -0.00000    0.02166    0.06985
 43 Ti    0.00000   -0.09545    0.01886
 44 Ti    0.00000   -0.48117    0.14134
 45 O    -0.04618    0.20479   -0.08625
 46 O     0.04618    0.20479   -0.08625
 47 O    -0.00000    0.02575    0.04595
 48 O    -0.00000    0.00385    2.10078
 49 Ti   -0.00000    0.02217   -3.27045
 50 Ti   -0.00000    0.00012    3.11053
 51 O    -2.41060   -0.00153   -0.98382
 52 O     2.41060   -0.00153   -0.98382
 53 O    -0.00000    0.01524    0.95393
 54 O    -0.00000    0.00245   -1.71202
 55 Ti    0.00000   -0.01954    2.13154
 56 Ti    0.00000   -0.12819   -0.95565
 57 O    -0.79116   -0.03833    0.05359
 58 O     0.79116   -0.03833    0.05359
 59 O    -0.00000    0.05022   -1.03394
 60 O     0.00000   -0.01012    0.01453
 61 Ti   -0.00000    0.00149   -0.03207
 62 Ti   -0.00000    0.03003   -0.02543
 63 O     0.00042   -0.01364    0.01686
 64 O    -0.00042   -0.01364    0.01686
 65 O     0.00000   -0.03292    0.06635
 66 O     0.00000   -0.01834    0.02231
 67 Ti   -0.00000    0.05135   -0.05406
 68 Ti   -0.00000    0.23881   -0.09123
 69 O    -0.06590   -0.11721    0.17209
 70 O     0.06590   -0.11721    0.17209
 71 O     0.00000   -0.05560    0.02660
 72 N     0.00000   -0.48820    0.52995
 73 N    -0.00000    0.14858    0.07566
 74 O    -0.00000    0.85236   -0.35910

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   O TiTiO           
            O   N                 
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O     O           
        Ti       Ti               
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   O     O             
       Ti   Oi  TiOO              
        O     O    Ti   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    1.979234   24.357078    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.484232   23.367534    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.239971   23.632335    ( 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  10:10:45  -3.89   +inf  -612.117708    3      1      
iter:   2  10:12:56  -4.64  -4.39  -612.117022    2      1      
iter:   3  10:15:06  -5.07  -4.44  -612.118024    2      1      
iter:   4  10:17:18  -5.34  -4.44  -612.116576    2      1      
iter:   5  10:19:29  -5.54  -4.52  -612.117041    2      1      
iter:   6  10:21:38  -5.42  -4.70  -612.117288    2      1      
iter:   7  10:23:50  -5.79  -4.84  -612.117240    2      1      
iter:   8  10:26:01  -6.25  -4.89  -612.117221    2      1      
iter:   9  10:28:12  -6.32  -4.99  -612.117211    2      1      
iter:  10  10:30:23  -6.53  -5.09  -612.117503    2      1      
iter:  11  10:32:36  -6.74  -5.09  -612.117215    2      1      
iter:  12  10:34:45  -6.55  -5.31  -612.117330    2      1      
iter:  13  10:36:57  -7.28  -5.44  -612.117293    2      1      
iter:  14  10:39:08  -7.28  -5.51  -612.117295    2      1      
iter:  15  10:41:20  -7.55  -5.56  -612.117318    2      1      

Converged after 15 iterations.

Dipole moment: (-53.287265, -25.366436, -0.273775) |e|*Ang

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

Kinetic:       +669.458595
Potential:     -820.191357
External:        +0.000000
XC:            -492.287424
Entropy (-ST):   -0.414984
Local:          +31.110360
--------------------------
Free energy:   -612.324810
Extrapolated:  -612.117318

Fermi level: -6.95927

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.22874    0.20816
  0   296     -7.18912    0.20195
  0   297     -6.85807    0.05924
  0   298     -6.81167    0.04134

  1   295     -7.23430    0.41775
  1   296     -7.22664    0.41576
  1   297     -6.86882    0.12806
  1   298     -6.83860    0.10235



Forces in eV/Ang:
  0 O    -0.00000    0.00427    2.11514
  1 Ti    0.00000   -0.04277   -3.30489
  2 Ti    0.00000   -0.00274    3.11090
  3 O    -2.40965    0.00184   -0.98367
  4 O     2.40965    0.00184   -0.98367
  5 O     0.00000   -0.00446    1.11605
  6 O    -0.00000    0.00506   -1.71603
  7 Ti    0.00000   -0.00115    2.11033
  8 Ti   -0.00000    0.02722   -0.87398
  9 O    -0.76991    0.06497    0.05158
 10 O     0.76991    0.06497    0.05158
 11 O     0.00000   -0.01291   -1.07004
 12 O    -0.00000    0.01311   -0.02879
 13 Ti   -0.00000    0.03349   -0.01050
 14 Ti    0.00000   -0.02564   -0.01598
 15 O     0.00117   -0.00342    0.01499
 16 O    -0.00117   -0.00342    0.01499
 17 O    -0.00000    0.15055   -0.18133
 18 O     0.00000   -0.00505    0.04793
 19 Ti   -0.00000    0.07245    0.00985
 20 Ir    0.00000   -0.48107   -0.05162
 21 O     0.01748   -0.11145   -0.07567
 22 O    -0.01748   -0.11145   -0.07567
 23 O    -0.00000    0.05796   -0.03805
 24 O     0.00000   -0.00922    2.10482
 25 Ti   -0.00000    0.02178   -3.31423
 26 Ti   -0.00000    0.00297    3.10852
 27 O    -2.40721   -0.00044   -0.98215
 28 O     2.40721   -0.00044   -0.98215
 29 O     0.00000   -0.01591    1.02223
 30 O     0.00000   -0.00632   -1.71354
 31 Ti   -0.00000    0.02369    2.13901
 32 Ti   -0.00000    0.09472   -1.07190
 33 O    -0.82829   -0.04366    0.09344
 34 O     0.82829   -0.04366    0.09344
 35 O     0.00000   -0.02171   -1.04948
 36 O     0.00000   -0.00959    0.01122
 37 Ti    0.00000   -0.08865    0.02474
 38 Ti   -0.00000    0.00427   -0.01546
 39 O    -0.00498    0.01593    0.00422
 40 O     0.00498    0.01593    0.00422
 41 O     0.00000   -0.01052    0.06464
 42 O    -0.00000    0.02133    0.06876
 43 Ti    0.00000   -0.09507    0.01733
 44 Ti    0.00000   -0.46645    0.09749
 45 O    -0.04421    0.20033   -0.08802
 46 O     0.04421    0.20033   -0.08802
 47 O    -0.00000    0.02507    0.04524
 48 O    -0.00000    0.00386    2.10125
 49 Ti   -0.00000    0.02216   -3.27008
 50 Ti   -0.00000    0.00013    3.11072
 51 O    -2.41081   -0.00152   -0.98372
 52 O     2.41081   -0.00152   -0.98372
 53 O    -0.00000    0.01527    0.95419
 54 O    -0.00000    0.00248   -1.71198
 55 Ti    0.00000   -0.01954    2.13159
 56 Ti    0.00000   -0.12818   -0.95562
 57 O    -0.79118   -0.03832    0.05358
 58 O     0.79118   -0.03832    0.05358
 59 O    -0.00000    0.05030   -1.03408
 60 O     0.00000   -0.00971    0.01453
 61 Ti   -0.00000    0.00160   -0.03099
 62 Ti   -0.00000    0.02974   -0.02507
 63 O     0.00042   -0.01356    0.01667
 64 O    -0.00042   -0.01356    0.01667
 65 O     0.00000   -0.03231    0.06495
 66 O     0.00000   -0.01785    0.02178
 67 Ti   -0.00000    0.05192   -0.05473
 68 Ti   -0.00000    0.23270   -0.08934
 69 O    -0.06385   -0.11289    0.16889
 70 O     0.06385   -0.11289    0.16889
 71 O     0.00000   -0.05472    0.02567
 72 N     0.00000   -0.44892    0.55434
 73 N    -0.00000    0.14432    0.05180
 74 O    -0.00000    0.84099   -0.31790

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   O TiTiO           
            O   N                 
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O     O           
        Ti       Ti               
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   O     O             
       Ti   Oi  TiOO              
        O     O    Ti   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    1.988441   24.363106    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.491778   23.374021    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.245360   23.629711    ( 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  11:08:36  -3.24   +inf  -612.117915    3      1      
iter:   2  11:10:47  -3.99  -3.82  -612.131481    3      1      
iter:   3  11:12:58  -4.43  -3.76  -612.124832    3      1      
iter:   4  11:15:10  -4.75  -4.04  -612.124295    2      1      
iter:   5  11:17:14  -4.58  -4.11  -612.124464    3      1      
iter:   6  11:19:25  -4.65  -4.31  -612.122257    3      1      
iter:   7  11:21:36  -5.37  -4.34  -612.122851    2      1      
iter:   8  11:23:46  -5.24  -4.40  -612.122671    2      1      
iter:   9  11:25:56  -5.27  -4.50  -612.122983    3      1      
iter:  10  11:28:10  -5.88  -4.59  -612.123198    2      1      
iter:  11  11:30:13  -5.89  -4.70  -612.123516    2      1      
iter:  12  11:32:24  -6.13  -4.80  -612.122797    2      1      
iter:  13  11:34:34  -6.19  -4.83  -612.123462    2      1      
iter:  14  11:36:44  -6.82  -5.04  -612.123133    2      1      
iter:  15  11:38:57  -6.88  -5.15  -612.123166    2      1      
iter:  16  11:41:05  -7.22  -5.38  -612.123203    2      1      
iter:  17  11:43:16  -7.64  -5.47  -612.123230    2      1      

Converged after 17 iterations.

Dipole moment: (-53.287253, -25.361676, -0.272485) |e|*Ang

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

Kinetic:       +669.538352
Potential:     -820.254448
External:        +0.000000
XC:            -492.307719
Entropy (-ST):   -0.415167
Local:          +31.108168
--------------------------
Free energy:   -612.330813
Extrapolated:  -612.123230

Fermi level: -6.95806

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.22738    0.20814
  0   296     -7.18792    0.20195
  0   297     -6.85712    0.05936
  0   298     -6.81035    0.04130

  1   295     -7.23310    0.41775
  1   296     -7.22538    0.41575
  1   297     -6.86797    0.12838
  1   298     -6.83725    0.10224



Forces in eV/Ang:
  0 O    -0.00000    0.00427    2.11528
  1 Ti    0.00000   -0.04282   -3.30466
  2 Ti    0.00000   -0.00274    3.11113
  3 O    -2.40969    0.00184   -0.98357
  4 O     2.40969    0.00184   -0.98357
  5 O     0.00000   -0.00445    1.11634
  6 O    -0.00000    0.00506   -1.71606
  7 Ti    0.00000   -0.00119    2.11051
  8 Ti   -0.00000    0.02725   -0.87443
  9 O    -0.76997    0.06502    0.05163
 10 O     0.76997    0.06502    0.05163
 11 O     0.00000   -0.01291   -1.07018
 12 O    -0.00000    0.01310   -0.02733
 13 Ti   -0.00000    0.02885   -0.01205
 14 Ti    0.00000   -0.02546   -0.01510
 15 O     0.00176   -0.00303    0.01492
 16 O    -0.00176   -0.00303    0.01492
 17 O    -0.00000    0.14436   -0.16807
 18 O     0.00000   -0.00551    0.04664
 19 Ti   -0.00000    0.07151    0.01106
 20 Ir    0.00000   -0.46058   -0.03298
 21 O     0.01259   -0.10110   -0.06971
 22 O    -0.01259   -0.10110   -0.06971
 23 O    -0.00000    0.05788   -0.03820
 24 O     0.00000   -0.00923    2.10493
 25 Ti   -0.00000    0.02183   -3.31400
 26 Ti   -0.00000    0.00297    3.10875
 27 O    -2.40724   -0.00044   -0.98205
 28 O     2.40724   -0.00044   -0.98205
 29 O     0.00000   -0.01592    1.02237
 30 O     0.00000   -0.00631   -1.71356
 31 Ti   -0.00000    0.02378    2.13923
 32 Ti   -0.00000    0.09476   -1.07183
 33 O    -0.82833   -0.04370    0.09349
 34 O     0.82833   -0.04370    0.09349
 35 O     0.00000   -0.02173   -1.04969
 36 O     0.00000   -0.01046    0.01133
 37 Ti    0.00000   -0.08262    0.02303
 38 Ti   -0.00000    0.00486   -0.01398
 39 O    -0.00437    0.01551    0.00408
 40 O     0.00437    0.01551    0.00408
 41 O     0.00000   -0.01145    0.06122
 42 O    -0.00000    0.02067    0.06697
 43 Ti    0.00000   -0.09442    0.01629
 44 Ti    0.00000   -0.43220   -0.02200
 45 O    -0.04084    0.19058   -0.08886
 46 O     0.04084    0.19058   -0.08886
 47 O    -0.00000    0.02300    0.04540
 48 O    -0.00000    0.00387    2.10136
 49 Ti   -0.00000    0.02215   -3.26980
 50 Ti   -0.00000    0.00012    3.11096
 51 O    -2.41085   -0.00152   -0.98362
 52 O     2.41085   -0.00152   -0.98362
 53 O    -0.00000    0.01529    0.95433
 54 O    -0.00000    0.00248   -1.71200
 55 Ti    0.00000   -0.01959    2.13185
 56 Ti    0.00000   -0.12828   -0.95561
 57 O    -0.79123   -0.03832    0.05366
 58 O     0.79123   -0.03832    0.05366
 59 O    -0.00000    0.05031   -1.03424
 60 O     0.00000   -0.00905    0.01437
 61 Ti   -0.00000    0.00133   -0.02899
 62 Ti   -0.00000    0.02877   -0.02440
 63 O     0.00019   -0.01348    0.01637
 64 O    -0.00019   -0.01348    0.01637
 65 O     0.00000   -0.03098    0.06230
 66 O     0.00000   -0.01666    0.02069
 67 Ti   -0.00000    0.05245   -0.05537
 68 Ti   -0.00000    0.22130   -0.08463
 69 O    -0.05912   -0.10413    0.16300
 70 O     0.05912   -0.10413    0.16300
 71 O     0.00000   -0.05284    0.02485
 72 N     0.00000   -0.41725    0.56199
 73 N    -0.00000    0.09712    0.08521
 74 O    -0.00000    0.79205   -0.19440

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   O TiTiO           
            O   N                 
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O     O           
        Ti       Ti               
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   O     O             
       Ti   Oi  TiOO              
        O     O    Ti   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    2.000735   24.371896    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.501471   23.382817    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.252615   23.626884    ( 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  12:13:00  -2.98   +inf  -612.116795    3      1      
iter:   2  12:15:12  -3.67  -3.47  -612.155274    2      1      
iter:   3  12:17:16  -4.14  -3.41  -612.135437    3      1      
iter:   4  12:19:27  -4.45  -3.77  -612.131382    3      1      
iter:   5  12:21:35  -4.44  -3.98  -612.141570    2      1      
iter:   6  12:23:44  -4.16  -3.69  -612.124118    3      1      
iter:   7  12:25:53  -4.88  -3.89  -612.126469    3      1      
iter:   8  12:28:03  -4.60  -4.01  -612.131568    2      1      
iter:   9  12:30:15  -4.49  -4.10  -612.131111    3      1      
iter:  10  12:32:19  -5.14  -4.00  -612.131161    2      1      
iter:  11  12:34:28  -5.50  -4.00  -612.131174    2      1      
iter:  12  12:36:37  -5.42  -4.04  -612.131001    2      1      
iter:  13  12:38:46  -5.06  -4.00  -612.128296    3      1      
iter:  14  12:40:56  -4.68  -3.86  -612.129843    3      1      
iter:  15  12:43:05  -4.35  -4.26  -612.129985    3      1      
iter:  16  12:45:07  -5.07  -4.19  -612.129956    2      1      
iter:  17  12:47:17  -5.06  -4.32  -612.129484    2      1      
iter:  18  12:49:26  -5.34  -4.39  -612.130072    2      1      
iter:  19  12:51:35  -5.97  -4.48  -612.129885    2      1      
iter:  20  12:53:44  -6.24  -4.56  -612.130123    2      1      
iter:  21  12:55:49  -6.23  -4.68  -612.129644    2      1      
iter:  22  12:57:55  -6.37  -4.70  -612.129975    2      1      
iter:  23  13:00:04  -6.58  -4.95  -612.129983    2      1      
iter:  24  13:02:13  -7.13  -5.09  -612.130103    2      1      
iter:  25  13:04:22  -7.06  -5.11  -612.129989    2      1      
iter:  26  13:06:31  -7.27  -5.21  -612.130052    2      1      
iter:  27  13:08:38  -7.77  -5.39  -612.130038    2      1      

Converged after 27 iterations.

Dipole moment: (-53.287239, -25.356216, -0.270562) |e|*Ang

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

Kinetic:       +669.448434
Potential:     -820.178711
External:        +0.000000
XC:            -492.296332
Entropy (-ST):   -0.415366
Local:          +31.104254
--------------------------
Free energy:   -612.337721
Extrapolated:  -612.130038

Fermi level: -6.95623

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.22542    0.20812
  0   296     -7.18611    0.20195
  0   297     -6.85564    0.05951
  0   298     -6.80837    0.04125

  1   295     -7.23130    0.41776
  1   296     -7.22353    0.41574
  1   297     -6.86659    0.12880
  1   298     -6.83524    0.10210



Forces in eV/Ang:
  0 O    -0.00000    0.00427    2.11561
  1 Ti    0.00000   -0.04287   -3.30504
  2 Ti    0.00000   -0.00274    3.11137
  3 O    -2.40959    0.00184   -0.98375
  4 O     2.40959    0.00184   -0.98375
  5 O     0.00000   -0.00444    1.11610
  6 O    -0.00000    0.00505   -1.71642
  7 Ti    0.00000   -0.00122    2.11031
  8 Ti   -0.00000    0.02725   -0.87527
  9 O    -0.77012    0.06510    0.05129
 10 O     0.77012    0.06510    0.05129
 11 O     0.00000   -0.01294   -1.07084
 12 O    -0.00000    0.01305   -0.02565
 13 Ti   -0.00000    0.02311   -0.01410
 14 Ti    0.00000   -0.02528   -0.01408
 15 O     0.00259   -0.00250    0.01460
 16 O    -0.00259   -0.00250    0.01460
 17 O    -0.00000    0.13594   -0.14984
 18 O     0.00000   -0.00613    0.04504
 19 Ti   -0.00000    0.07037    0.01445
 20 Ir    0.00000   -0.43277   -0.01051
 21 O     0.00631   -0.08803   -0.06054
 22 O    -0.00631   -0.08803   -0.06054
 23 O    -0.00000    0.05751   -0.03772
 24 O     0.00000   -0.00924    2.10525
 25 Ti   -0.00000    0.02189   -3.31438
 26 Ti   -0.00000    0.00298    3.10898
 27 O    -2.40715   -0.00044   -0.98222
 28 O     2.40715   -0.00044   -0.98222
 29 O     0.00000   -0.01594    1.02196
 30 O     0.00000   -0.00632   -1.71392
 31 Ti   -0.00000    0.02383    2.13905
 32 Ti   -0.00000    0.09478   -1.07213
 33 O    -0.82848   -0.04377    0.09312
 34 O     0.82848   -0.04377    0.09312
 35 O     0.00000   -0.02179   -1.05049
 36 O     0.00000   -0.01172    0.01133
 37 Ti    0.00000   -0.07559    0.02083
 38 Ti   -0.00000    0.00555   -0.01206
 39 O    -0.00357    0.01482    0.00363
 40 O     0.00357    0.01482    0.00363
 41 O     0.00000   -0.01240    0.05704
 42 O    -0.00000    0.02017    0.06463
 43 Ti    0.00000   -0.09422    0.01658
 44 Ti    0.00000   -0.39261   -0.14732
 45 O    -0.03694    0.17896   -0.08762
 46 O     0.03694    0.17896   -0.08762
 47 O    -0.00000    0.02024    0.04654
 48 O    -0.00000    0.00389    2.10169
 49 Ti   -0.00000    0.02213   -3.27012
 50 Ti   -0.00000    0.00012    3.11119
 51 O    -2.41076   -0.00152   -0.98379
 52 O     2.41076   -0.00152   -0.98379
 53 O    -0.00000    0.01532    0.95390
 54 O    -0.00000    0.00249   -1.71235
 55 Ti    0.00000   -0.01961    2.13168
 56 Ti    0.00000   -0.12833   -0.95601
 57 O    -0.79139   -0.03830    0.05331
 58 O     0.79139   -0.03830    0.05331
 59 O    -0.00000    0.05042   -1.03493
 60 O     0.00000   -0.00797    0.01408
 61 Ti   -0.00000    0.00113   -0.02652
 62 Ti   -0.00000    0.02768   -0.02351
 63 O    -0.00004   -0.01327    0.01582
 64 O     0.00004   -0.01327    0.01582
 65 O     0.00000   -0.02926    0.05876
 66 O     0.00000   -0.01552    0.01942
 67 Ti   -0.00000    0.05353   -0.05508
 68 Ti   -0.00000    0.20711   -0.07741
 69 O    -0.05375   -0.09406    0.15610
 70 O     0.05375   -0.09406    0.15610
 71 O     0.00000   -0.04985    0.02439
 72 N     0.00000   -0.50375    0.34036
 73 N    -0.00000    0.12708    0.23904
 74 O    -0.00000    0.81500   -0.06426

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   O TiTiO           
            O   N                 
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O     O           
        Ti       Ti               
          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    2.012054   24.379777    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.510989   23.392481    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.260235   23.625410    ( 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  13:16:11  -3.02   +inf  -612.130758    3      1      
iter:   2  13:18:20  -3.77  -3.83  -612.143483    3      1      
iter:   3  13:20:30  -4.22  -3.77  -612.137363    3      1      
iter:   4  13:22:34  -4.55  -4.03  -612.137235    2      1      
iter:   5  13:24:43  -4.89  -4.04  -612.138307    2      1      
iter:   6  13:26:52  -4.24  -3.97  -612.136622    3      1      
iter:   7  13:29:00  -4.08  -4.08  -612.136148    3      1      
iter:   8  13:31:09  -4.72  -4.18  -612.135448    2      1      
iter:   9  13:33:10  -4.17  -4.15  -612.134733    2      1      
iter:  10  13:35:18  -4.53  -4.26  -612.135871    3      1      
iter:  11  13:37:28  -5.31  -4.36  -612.135392    2      1      
iter:  12  13:39:38  -5.11  -4.47  -612.136206    2      1      
iter:  13  13:41:48  -5.13  -4.65  -612.135875    2      1      
iter:  14  13:43:48  -5.55  -4.75  -612.136005    2      1      
iter:  15  13:45:43  -6.03  -4.74  -612.136065    2      1      
iter:  16  13:47:37  -5.49  -4.82  -612.135946    2      1      
iter:  17  13:49:36  -6.36  -4.96  -612.135832    2      1      
iter:  18  13:51:36  -6.43  -5.16  -612.135921    2      1      
iter:  19  13:53:36  -7.13  -5.24  -612.135826    2      1      
iter:  20  13:55:36  -7.42  -5.28  -612.136010    2      1      

Converged after 20 iterations.

Dipole moment: (-53.287229, -25.351531, -0.270014) |e|*Ang

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

Kinetic:       +669.590705
Potential:     -820.294822
External:        +0.000000
XC:            -492.326907
Entropy (-ST):   -0.415298
Local:          +31.102663
--------------------------
Free energy:   -612.343659
Extrapolated:  -612.136010

Fermi level: -6.95556

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.22480    0.20813
  0   296     -7.18566    0.20199
  0   297     -6.85529    0.05965
  0   298     -6.80744    0.04117

  1   295     -7.23085    0.41781
  1   296     -7.22303    0.41579
  1   297     -6.86634    0.12918
  1   298     -6.83429    0.10188



Forces in eV/Ang:
  0 O    -0.00000    0.00428    2.11578
  1 Ti    0.00000   -0.04293   -3.30473
  2 Ti    0.00000   -0.00273    3.11123
  3 O    -2.40976    0.00184   -0.98349
  4 O     2.40976    0.00184   -0.98349
  5 O     0.00000   -0.00443    1.11693
  6 O    -0.00000    0.00505   -1.71614
  7 Ti    0.00000   -0.00126    2.11088
  8 Ti   -0.00000    0.02727   -0.87574
  9 O    -0.77018    0.06517    0.05178
 10 O     0.77018    0.06517    0.05178
 11 O     0.00000   -0.01295   -1.07041
 12 O    -0.00000    0.01308   -0.02275
 13 Ti   -0.00000    0.01720   -0.01584
 14 Ti    0.00000   -0.02496   -0.01294
 15 O     0.00347   -0.00190    0.01506
 16 O    -0.00347   -0.00190    0.01506
 17 O    -0.00000    0.12804   -0.13041
 18 O     0.00000   -0.00640    0.04387
 19 Ti   -0.00000    0.06914    0.01630
 20 Ir    0.00000   -0.40684    0.00969
 21 O     0.00007   -0.07534   -0.05092
 22 O    -0.00007   -0.07534   -0.05092
 23 O    -0.00000    0.05755   -0.03754
 24 O     0.00000   -0.00924    2.10541
 25 Ti   -0.00000    0.02195   -3.31409
 26 Ti   -0.00000    0.00298    3.10884
 27 O    -2.40733   -0.00044   -0.98197
 28 O     2.40733   -0.00044   -0.98197
 29 O     0.00000   -0.01597    1.02260
 30 O     0.00000   -0.00632   -1.71363
 31 Ti   -0.00000    0.02390    2.13967
 32 Ti   -0.00000    0.09477   -1.07195
 33 O    -0.82853   -0.04384    0.09361
 34 O     0.82853   -0.04384    0.09361
 35 O     0.00000   -0.02183   -1.05018
 36 O     0.00000   -0.01294    0.01230
 37 Ti    0.00000   -0.06814    0.01904
 38 Ti   -0.00000    0.00627   -0.00984
 39 O    -0.00267    0.01417    0.00405
 40 O     0.00267    0.01417    0.00405
 41 O     0.00000   -0.01360    0.05429
 42 O    -0.00000    0.01935    0.06307
 43 Ti    0.00000   -0.09285    0.01592
 44 Ti    0.00000   -0.36029   -0.22906
 45 O    -0.03600    0.16833   -0.08399
 46 O     0.03600    0.16833   -0.08399
 47 O    -0.00000    0.01780    0.04662
 48 O    -0.00000    0.00389    2.10185
 49 Ti   -0.00000    0.02212   -3.26975
 50 Ti   -0.00000    0.00012    3.11105
 51 O    -2.41094   -0.00152   -0.98354
 52 O     2.41094   -0.00152   -0.98354
 53 O    -0.00000    0.01536    0.95452
 54 O    -0.00000    0.00250   -1.71206
 55 Ti    0.00000   -0.01965    2.13235
 56 Ti    0.00000   -0.12839   -0.95587
 57 O    -0.79145   -0.03828    0.05381
 58 O     0.79145   -0.03828    0.05381
 59 O    -0.00000    0.05047   -1.03456
 60 O     0.00000   -0.00697    0.01468
 61 Ti   -0.00000    0.00081   -0.02373
 62 Ti   -0.00000    0.02641   -0.02246
 63 O    -0.00024   -0.01315    0.01602
 64 O     0.00024   -0.01315    0.01602
 65 O     0.00000   -0.02775    0.05619
 66 O     0.00000   -0.01425    0.01843
 67 Ti   -0.00000    0.05323   -0.05470
 68 Ti   -0.00000    0.19430   -0.07087
 69 O    -0.05013   -0.08648    0.14980
 70 O     0.05013   -0.08648    0.14980
 71 O     0.00000   -0.04765    0.02384
 72 N     0.00000   -0.50704    0.41548
 73 N    -0.00000    0.02692    0.07478
 74 O    -0.00000    0.87387    0.00336

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   O TiTiO           
            O   N                 
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O     O           
        Ti       Ti               
          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    2.023460   24.388840    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.519393   23.400644    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.268169   23.625115    ( 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  14:13:58  -2.99   +inf  -612.115100    3      1      
iter:   2  14:15:57  -3.46  -3.12  -612.211603    3      1      
iter:   3  14:17:46  -4.06  -3.13  -612.161425    3      1      
iter:   4  14:19:44  -4.02  -3.44  -612.126115    3      1      
iter:   5  14:21:44  -4.38  -3.50  -612.163011    3      1      
iter:   6  14:23:45  -4.49  -3.47  -612.149774    3      1      
iter:   7  14:25:42  -4.33  -3.77  -612.145992    3      1      
iter:   8  14:27:37  -4.93  -3.95  -612.142457    2      1      
iter:   9  14:29:32  -4.94  -4.25  -612.139170    2      1      
iter:  10  14:31:30  -5.26  -4.31  -612.141356    2      1      
iter:  11  14:33:29  -5.64  -4.49  -612.141033    2      1      
iter:  12  14:35:27  -5.46  -4.54  -612.141625    2      1      
iter:  13  14:37:26  -5.72  -4.59  -612.141548    2      1      
iter:  14  14:39:24  -5.95  -4.76  -612.141354    2      1      
iter:  15  14:41:25  -6.37  -4.87  -612.141221    2      1      
iter:  16  14:43:22  -6.29  -4.98  -612.141135    2      1      
iter:  17  14:45:28  -6.63  -5.18  -612.141103    2      1      
iter:  18  14:47:36  -6.83  -5.28  -612.141111    2      1      
iter:  19  14:49:44  -7.13  -5.37  -612.141166    2      1      
iter:  20  14:51:52  -7.40  -5.40  -612.141042    2      1      

Converged after 20 iterations.

Dipole moment: (-53.287220, -25.345621, -0.270477) |e|*Ang

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

Kinetic:       +669.178117
Potential:     -819.964796
External:        +0.000000
XC:            -492.246472
Entropy (-ST):   -0.415782
Local:          +31.099999
--------------------------
Free energy:   -612.348933
Extrapolated:  -612.141042

Fermi level: -6.95632

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.22551    0.20812
  0   296     -7.18607    0.20193
  0   297     -6.85643    0.05981
  0   298     -6.80818    0.04116

  1   295     -7.23123    0.41772
  1   296     -7.22354    0.41572
  1   297     -6.86755    0.12959
  1   298     -6.83501    0.10185



Forces in eV/Ang:
  0 O    -0.00000    0.00427    2.11537
  1 Ti    0.00000   -0.04297   -3.30495
  2 Ti    0.00000   -0.00273    3.11106
  3 O    -2.40976    0.00185   -0.98374
  4 O     2.40976    0.00185   -0.98374
  5 O     0.00000   -0.00442    1.11735
  6 O    -0.00000    0.00504   -1.71605
  7 Ti    0.00000   -0.00128    2.11065
  8 Ti   -0.00000    0.02727   -0.87676
  9 O    -0.77024    0.06524    0.05173
 10 O     0.77024    0.06524    0.05173
 11 O     0.00000   -0.01297   -1.07043
 12 O    -0.00000    0.01312   -0.02083
 13 Ti   -0.00000    0.01231   -0.01774
 14 Ti    0.00000   -0.02497   -0.01225
 15 O     0.00406   -0.00151    0.01488
 16 O    -0.00406   -0.00151    0.01488
 17 O    -0.00000    0.12232   -0.11659
 18 O     0.00000   -0.00690    0.04251
 19 Ti   -0.00000    0.06857    0.01883
 20 Ir    0.00000   -0.38690    0.03264
 21 O    -0.00527   -0.06543   -0.04488
 22 O     0.00527   -0.06543   -0.04488
 23 O    -0.00000    0.05739   -0.03909
 24 O     0.00000   -0.00926    2.10494
 25 Ti   -0.00000    0.02200   -3.31432
 26 Ti   -0.00000    0.00298    3.10866
 27 O    -2.40732   -0.00044   -0.98221
 28 O     2.40732   -0.00044   -0.98221
 29 O     0.00000   -0.01599    1.02284
 30 O     0.00000   -0.00632   -1.71352
 31 Ti   -0.00000    0.02393    2.13944
 32 Ti   -0.00000    0.09480   -1.07247
 33 O    -0.82858   -0.04389    0.09354
 34 O     0.82858   -0.04389    0.09354
 35 O     0.00000   -0.02185   -1.05037
 36 O     0.00000   -0.01390    0.01286
 37 Ti    0.00000   -0.06210    0.01655
 38 Ti   -0.00000    0.00686   -0.00845
 39 O    -0.00200    0.01364    0.00373
 40 O     0.00200    0.01364    0.00373
 41 O     0.00000   -0.01427    0.05160
 42 O    -0.00000    0.01898    0.06107
 43 Ti    0.00000   -0.09315    0.01626
 44 Ti    0.00000   -0.33056   -0.27820
 45 O    -0.03507    0.16286   -0.08177
 46 O     0.03507    0.16286   -0.08177
 47 O    -0.00000    0.01615    0.04640
 48 O    -0.00000    0.00392    2.10138
 49 Ti   -0.00000    0.02210   -3.26992
 50 Ti   -0.00000    0.00012    3.11088
 51 O    -2.41094   -0.00152   -0.98379
 52 O     2.41094   -0.00152   -0.98379
 53 O    -0.00000    0.01539    0.95475
 54 O    -0.00000    0.00252   -1.71196
 55 Ti    0.00000   -0.01965    2.13215
 56 Ti    0.00000   -0.12846   -0.95640
 57 O    -0.79152   -0.03827    0.05375
 58 O     0.79152   -0.03827    0.05375
 59 O    -0.00000    0.05053   -1.03462
 60 O     0.00000   -0.00617    0.01490
 61 Ti   -0.00000    0.00086   -0.02227
 62 Ti   -0.00000    0.02561   -0.02186
 63 O    -0.00031   -0.01296    0.01563
 64 O     0.00031   -0.01296    0.01563
 65 O     0.00000   -0.02655    0.05405
 66 O     0.00000   -0.01333    0.01734
 67 Ti   -0.00000    0.05388   -0.05384
 68 Ti   -0.00000    0.18483   -0.06521
 69 O    -0.04846   -0.08155    0.14335
 70 O     0.04846   -0.08155    0.14335
 71 O     0.00000   -0.04611    0.02244
 72 N     0.00000   -0.63347    0.10767
 73 N    -0.00000    0.11892    0.35712
 74 O    -0.00000    0.85626    0.03067

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   O TiTiO           
            O   N                 
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O     O           
        Ti       Ti               
          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    2.022558   24.382968    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.529008   23.420706    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.274645   23.627052    ( 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  15:10:13  -2.17   +inf  -612.426271    3      1      
iter:   2  15:12:19  -2.88  -2.72  -612.226999    4      1      
iter:   3  15:14:26  -2.95  -2.94  -612.111290    3      1      
iter:   4  15:16:34  -3.53  -2.66  -612.108666    3      1      
iter:   5  15:18:40  -3.27  -2.83  -612.230190    4      1      
iter:   6  15:20:38  -2.96  -2.98  -612.179595    3      1      
iter:   7  15:22:46  -3.20  -3.05  -612.113935    3      1      
iter:   8  15:24:53  -3.61  -3.32  -612.109863    3      1      
iter:   9  15:26:59  -3.91  -3.49  -612.102105    2      1      
iter:  10  15:29:06  -4.10  -3.60  -612.108363    3      1      
iter:  11  15:31:14  -3.88  -3.65  -612.081371    3      1      
iter:  12  15:33:12  -4.39  -3.36  -612.099747    3      1      
iter:  13  15:35:12  -4.88  -3.82  -612.097900    2      1      
iter:  14  15:37:20  -4.67  -3.85  -612.100565    3      1      
iter:  15  15:39:28  -4.86  -4.05  -612.099815    2      1      
iter:  16  15:41:36  -5.07  -4.15  -612.099081    2      1      
iter:  17  15:43:44  -5.12  -4.26  -612.099058    2      1      
iter:  18  15:45:38  -5.41  -4.58  -612.098742    2      1      
iter:  19  15:47:43  -5.66  -4.62  -612.098832    2      1      
iter:  20  15:49:50  -5.80  -4.73  -612.098951    2      1      
iter:  21  15:51:59  -5.98  -4.86  -612.099068    2      1      
iter:  22  15:54:05  -6.19  -4.97  -612.098933    2      1      
iter:  23  15:56:14  -6.37  -5.06  -612.099093    2      1      
iter:  24  15:58:20  -6.48  -5.12  -612.098983    2      1      
iter:  25  16:00:19  -6.65  -5.23  -612.099030    2      1      
iter:  26  16:02:04  -6.78  -5.29  -612.099076    2      1      
iter:  27  16:03:49  -6.99  -5.29  -612.099049    2      1      
iter:  28  16:05:58  -7.11  -5.43  -612.098947    2      1      
iter:  29  16:08:06  -7.28  -5.55  -612.099090    2      1      
iter:  30  16:10:15  -7.49  -5.64  -612.099005    2      1      

Converged after 30 iterations.

Dipole moment: (-53.287290, -25.352191, -0.273528) |e|*Ang

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

Kinetic:       +673.596914
Potential:     -823.489850
External:        +0.000000
XC:            -493.101858
Entropy (-ST):   -0.415322
Local:          +31.103450
--------------------------
Free energy:   -612.306666
Extrapolated:  -612.099005

Fermi level: -6.95886

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.22897    0.20824
  0   296     -7.18895    0.20199
  0   297     -6.85979    0.06017
  0   298     -6.81002    0.04092

  1   295     -7.23404    0.41778
  1   296     -7.22660    0.41586
  1   297     -6.87088    0.13032
  1   298     -6.83681    0.10126



Forces in eV/Ang:
  0 O    -0.00000    0.00428    2.11582
  1 Ti    0.00000   -0.04311   -3.30649
  2 Ti    0.00000   -0.00273    3.11029
  3 O    -2.40968    0.00185   -0.98364
  4 O     2.40968    0.00185   -0.98364
  5 O     0.00000   -0.00438    1.11828
  6 O    -0.00000    0.00505   -1.71562
  7 Ti    0.00000   -0.00141    2.11002
  8 Ti   -0.00000    0.02727   -0.87999
  9 O    -0.77056    0.06542    0.05202
 10 O     0.77056    0.06542    0.05202
 11 O     0.00000   -0.01298   -1.07007
 12 O    -0.00000    0.01331   -0.01538
 13 Ti   -0.00000    0.00236   -0.02166
 14 Ti    0.00000   -0.02504   -0.01298
 15 O     0.00524   -0.00057    0.01504
 16 O    -0.00524   -0.00057    0.01504
 17 O    -0.00000    0.11135   -0.08473
 18 O     0.00000   -0.00726    0.04234
 19 Ti   -0.00000    0.06484    0.01865
 20 Ir    0.00000   -0.36211    0.00512
 21 O    -0.01497   -0.04659   -0.02653
 22 O     0.01497   -0.04659   -0.02653
 23 O    -0.00000    0.05607   -0.03287
 24 O     0.00000   -0.00927    2.10536
 25 Ti   -0.00000    0.02212   -3.31590
 26 Ti   -0.00000    0.00298    3.10789
 27 O    -2.40725   -0.00044   -0.98212
 28 O     2.40725   -0.00044   -0.98212
 29 O     0.00000   -0.01603    1.02345
 30 O     0.00000   -0.00634   -1.71311
 31 Ti   -0.00000    0.02404    2.13880
 32 Ti   -0.00000    0.09488   -1.07461
 33 O    -0.82889   -0.04403    0.09380
 34 O     0.82889   -0.04403    0.09380
 35 O     0.00000   -0.02199   -1.05028
 36 O     0.00000   -0.01587    0.01498
 37 Ti    0.00000   -0.05051    0.01110
 38 Ti   -0.00000    0.00839   -0.00762
 39 O    -0.00063    0.01260    0.00396
 40 O     0.00063    0.01260    0.00396
 41 O     0.00000   -0.01582    0.04963
 42 O    -0.00000    0.01803    0.05994
 43 Ti    0.00000   -0.08746    0.01535
 44 Ti    0.00000   -0.31913   -0.20280
 45 O    -0.04323    0.14013   -0.06708
 46 O     0.04323    0.14013   -0.06708
 47 O    -0.00000    0.01226    0.04533
 48 O    -0.00000    0.00393    2.10180
 49 Ti   -0.00000    0.02211   -3.27138
 50 Ti   -0.00000    0.00011    3.11011
 51 O    -2.41087   -0.00153   -0.98370
 52 O     2.41087   -0.00153   -0.98370
 53 O    -0.00000    0.01544    0.95528
 54 O    -0.00000    0.00253   -1.71154
 55 Ti    0.00000   -0.01964    2.13160
 56 Ti    0.00000   -0.12859   -0.95851
 57 O    -0.79185   -0.03827    0.05402
 58 O     0.79185   -0.03827    0.05402
 59 O    -0.00000    0.05066   -1.03453
 60 O     0.00000   -0.00435    0.01613
 61 Ti   -0.00000    0.00088   -0.02058
 62 Ti   -0.00000    0.02400   -0.02192
 63 O    -0.00045   -0.01288    0.01561
 64 O     0.00045   -0.01288    0.01561
 65 O     0.00000   -0.02503    0.05182
 66 O     0.00000   -0.01185    0.01690
 67 Ti   -0.00000    0.05166   -0.05321
 68 Ti   -0.00000    0.17040   -0.05997
 69 O    -0.04628   -0.07505    0.13662
 70 O     0.04628   -0.07505    0.13662
 71 O     0.00000   -0.04103    0.02364
 72 N    -0.00000    1.18890    3.76319
 73 N     0.00000   -1.73323   -3.35667
 74 O    -0.00000    0.80950   -0.08715

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   O TiTiO           
            O   N                 
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O     O           
        Ti       Ti               
          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    2.031521   24.392649    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.533979   23.427269    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.282334   23.629198    ( 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  16:15:00  -2.98   +inf  -612.092493    4      1      
iter:   2  16:16:55  -3.12  -2.87  -612.253112    4      1      
iter:   3  16:19:05  -3.90  -2.96  -612.176489    3      1      
iter:   4  16:21:12  -3.56  -3.14  -612.088923    4      1      
iter:   5  16:23:20  -4.08  -3.08  -612.122274    3      1      
iter:   6  16:25:27  -4.32  -3.80  -612.138319    3      1      
iter:   7  16:27:36  -4.22  -3.50  -612.121838    3      1      
iter:   8  16:29:44  -4.27  -4.00  -612.111814    3      1      
iter:   9  16:31:47  -4.73  -3.80  -612.129734    3      1      
iter:  10  16:33:46  -4.86  -3.75  -612.118374    3      1      
iter:  11  16:35:57  -5.18  -4.36  -612.118919    2      1      
iter:  12  16:38:03  -5.33  -4.44  -612.119321    2      1      
iter:  13  16:40:11  -5.51  -4.58  -612.119019    2      1      
iter:  14  16:42:17  -5.60  -4.68  -612.119064    2      1      
iter:  15  16:44:25  -5.76  -4.78  -612.118907    2      1      
iter:  16  16:46:32  -6.00  -4.93  -612.119145    2      1      
iter:  17  16:48:30  -6.31  -5.03  -612.119088    2      1      
iter:  18  16:50:34  -6.52  -5.12  -612.119143    2      1      
iter:  19  16:52:43  -6.41  -5.18  -612.119142    2      1      
iter:  20  16:54:50  -6.80  -5.25  -612.119138    2      1      
iter:  21  16:56:58  -7.02  -5.36  -612.119076    2      1      
iter:  22  16:59:05  -7.30  -5.45  -612.119148    2      1      
iter:  23  17:01:13  -7.51  -5.47  -612.119098    2      1      

Converged after 23 iterations.

Dipole moment: (-53.287278, -25.347376, -0.275788) |e|*Ang

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

Kinetic:       +672.539801
Potential:     -822.659013
External:        +0.000000
XC:            -492.895111
Entropy (-ST):   -0.415365
Local:          +31.102908
--------------------------
Free energy:   -612.326781
Extrapolated:  -612.119098

Fermi level: -6.96090

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.23109    0.20825
  0   296     -7.19101    0.20199
  0   297     -6.86199    0.06024
  0   298     -6.81199    0.04090

  1   295     -7.23610    0.41779
  1   296     -7.22868    0.41587
  1   297     -6.87310    0.13049
  1   298     -6.83878    0.10121



Forces in eV/Ang:
  0 O    -0.00000    0.00428    2.11621
  1 Ti    0.00000   -0.04314   -3.30613
  2 Ti    0.00000   -0.00273    3.11034
  3 O    -2.40990    0.00185   -0.98354
  4 O     2.40990    0.00185   -0.98354
  5 O     0.00000   -0.00437    1.11894
  6 O    -0.00000    0.00505   -1.71545
  7 Ti    0.00000   -0.00145    2.11009
  8 Ti   -0.00000    0.02727   -0.88051
  9 O    -0.77062    0.06546    0.05213
 10 O     0.77062    0.06546    0.05213
 11 O     0.00000   -0.01298   -1.06988
 12 O    -0.00000    0.01339   -0.01358
 13 Ti    0.00000   -0.00095   -0.02291
 14 Ti    0.00000   -0.02497   -0.01232
 15 O     0.00578   -0.00028    0.01511
 16 O    -0.00578   -0.00028    0.01511
 17 O    -0.00000    0.10930   -0.07411
 18 O     0.00000   -0.00734    0.04123
 19 Ti   -0.00000    0.06519    0.02060
 20 Ir    0.00000   -0.35236    0.02474
 21 O    -0.01868   -0.04037   -0.02367
 22 O     0.01868   -0.04037   -0.02367
 23 O    -0.00000    0.05658   -0.03602
 24 O     0.00000   -0.00928    2.10574
 25 Ti   -0.00000    0.02215   -3.31554
 26 Ti   -0.00000    0.00299    3.10794
 27 O    -2.40747   -0.00045   -0.98202
 28 O     2.40747   -0.00045   -0.98202
 29 O     0.00000   -0.01604    1.02403
 30 O     0.00000   -0.00633   -1.71293
 31 Ti   -0.00000    0.02409    2.13889
 32 Ti   -0.00000    0.09488   -1.07481
 33 O    -0.82893   -0.04405    0.09391
 34 O     0.82893   -0.04405    0.09391
 35 O     0.00000   -0.02200   -1.05019
 36 O     0.00000   -0.01647    0.01582
 37 Ti    0.00000   -0.04667    0.00909
 38 Ti   -0.00000    0.00869   -0.00648
 39 O    -0.00003    0.01226    0.00394
 40 O     0.00003    0.01226    0.00394
 41 O     0.00000   -0.01627    0.04873
 42 O    -0.00000    0.01791    0.05847
 43 Ti    0.00000   -0.08851    0.01615
 44 Ti    0.00000   -0.30461   -0.16516
 45 O    -0.04527    0.14005   -0.06252
 46 O     0.04527    0.14005   -0.06252
 47 O    -0.00000    0.01159    0.04416
 48 O    -0.00000    0.00394    2.10218
 49 Ti   -0.00000    0.02210   -3.27097
 50 Ti   -0.00000    0.00011    3.11017
 51 O    -2.41109   -0.00152   -0.98359
 52 O     2.41109   -0.00152   -0.98359
 53 O    -0.00000    0.01546    0.95585
 54 O    -0.00000    0.00253   -1.71137
 55 Ti    0.00000   -0.01965    2.13172
 56 Ti    0.00000   -0.12863   -0.95871
 57 O    -0.79190   -0.03826    0.05414
 58 O     0.79190   -0.03826    0.05414
 59 O    -0.00000    0.05069   -1.03439
 60 O     0.00000   -0.00376    0.01672
 61 Ti   -0.00000    0.00109   -0.02010
 62 Ti   -0.00000    0.02347   -0.02143
 63 O    -0.00034   -0.01277    0.01545
 64 O     0.00034   -0.01277    0.01545
 65 O     0.00000   -0.02434    0.05088
 66 O     0.00000   -0.01154    0.01604
 67 Ti   -0.00000    0.05172   -0.05168
 68 Ti   -0.00000    0.16683   -0.05628
 69 O    -0.04757   -0.07558    0.13166
 70 O     0.04757   -0.07558    0.13166
 71 O     0.00000   -0.04097    0.02166
 72 N    -0.00000    0.84206    3.12988
 73 N     0.00000   -1.44977   -2.74011
 74 O    -0.00000    0.77426   -0.13386

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O     O           
        Ti       Ti               
          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    2.039114   24.402347    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.537700   23.434525    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.289344   23.632241    ( 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  17:05:49  -3.02   +inf  -612.106620    4      1      
iter:   2  17:07:56  -3.15  -2.89  -612.263760    4      1      
iter:   3  17:10:04  -3.94  -2.97  -612.188354    3      1      
iter:   4  17:12:12  -3.59  -3.16  -612.103152    4      1      
iter:   5  17:14:21  -4.11  -3.07  -612.135211    3      1      
iter:   6  17:16:28  -4.36  -3.86  -612.151210    3      1      
iter:   7  17:18:22  -4.30  -3.54  -612.136768    3      1      
iter:   8  17:20:32  -4.31  -4.02  -612.127418    3      1      
iter:   9  17:22:41  -4.78  -3.84  -612.143586    3      1      
iter:  10  17:24:48  -4.91  -3.78  -612.133489    3      1      
iter:  11  17:26:54  -5.24  -4.41  -612.133902    2      1      
iter:  12  17:29:01  -5.38  -4.46  -612.133966    2      1      
iter:  13  17:31:09  -5.57  -4.62  -612.133954    2      1      
iter:  14  17:33:16  -5.70  -4.71  -612.133975    2      1      
iter:  15  17:35:24  -5.80  -4.79  -612.133919    2      1      
iter:  16  17:37:10  -5.98  -5.01  -612.134202    2      1      
iter:  17  17:39:19  -6.22  -5.04  -612.133860    2      1      
iter:  18  17:41:32  -6.45  -5.11  -612.134087    2      1      
iter:  19  17:43:39  -6.73  -5.19  -612.133963    2      1      
iter:  20  17:45:45  -6.83  -5.31  -612.133981    2      1      
iter:  21  17:47:53  -7.07  -5.36  -612.133998    2      1      
iter:  22  17:50:01  -7.31  -5.47  -612.134030    2      1      
iter:  23  17:52:09  -7.49  -5.53  -612.133966    2      1      

Converged after 23 iterations.

Dipole moment: (-53.287292, -25.343488, -0.278364) |e|*Ang

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

Kinetic:       +671.516440
Potential:     -821.854724
External:        +0.000000
XC:            -492.692369
Entropy (-ST):   -0.415365
Local:          +31.104369
--------------------------
Free energy:   -612.341649
Extrapolated:  -612.133966

Fermi level: -6.96329

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.23375    0.20829
  0   296     -7.19340    0.20199
  0   297     -6.86453    0.06031
  0   298     -6.81431    0.04088

  1   295     -7.23847    0.41778
  1   296     -7.23116    0.41589
  1   297     -6.87566    0.13064
  1   298     -6.84109    0.10115



Forces in eV/Ang:
  0 O    -0.00000    0.00429    2.11624
  1 Ti    0.00000   -0.04318   -3.30665
  2 Ti    0.00000   -0.00273    3.11011
  3 O    -2.40994    0.00185   -0.98347
  4 O     2.40994    0.00185   -0.98347
  5 O     0.00000   -0.00436    1.11938
  6 O    -0.00000    0.00504   -1.71526
  7 Ti    0.00000   -0.00146    2.10986
  8 Ti   -0.00000    0.02728   -0.88166
  9 O    -0.77074    0.06551    0.05228
 10 O     0.77074    0.06551    0.05228
 11 O     0.00000   -0.01300   -1.06979
 12 O    -0.00000    0.01344   -0.01171
 13 Ti    0.00000   -0.00445   -0.02477
 14 Ti    0.00000   -0.02493   -0.01192
 15 O     0.00640   -0.00001    0.01521
 16 O    -0.00640   -0.00001    0.01521
 17 O    -0.00000    0.10713   -0.06501
 18 O     0.00000   -0.00733    0.04031
 19 Ti   -0.00000    0.06577    0.02353
 20 Ir    0.00000   -0.34450    0.04292
 21 O    -0.02261   -0.03436   -0.02001
 22 O     0.02261   -0.03436   -0.02001
 23 O    -0.00000    0.05724   -0.03785
 24 O     0.00000   -0.00928    2.10575
 25 Ti   -0.00000    0.02219   -3.31607
 26 Ti   -0.00000    0.00299    3.10770
 27 O    -2.40750   -0.00045   -0.98195
 28 O     2.40750   -0.00045   -0.98195
 29 O     0.00000   -0.01605    1.02435
 30 O     0.00000   -0.00634   -1.71274
 31 Ti   -0.00000    0.02411    2.13866
 32 Ti   -0.00000    0.09486   -1.07566
 33 O    -0.82904   -0.04409    0.09404
 34 O     0.82904   -0.04409    0.09404
 35 O     0.00000   -0.02202   -1.05022
 36 O     0.00000   -0.01711    0.01674
 37 Ti    0.00000   -0.04307    0.00687
 38 Ti   -0.00000    0.00897   -0.00554
 39 O     0.00061    0.01196    0.00400
 40 O    -0.00061    0.01196    0.00400
 41 O     0.00000   -0.01661    0.04888
 42 O    -0.00000    0.01788    0.05735
 43 Ti    0.00000   -0.08953    0.01836
 44 Ti    0.00000   -0.29728   -0.09022
 45 O    -0.04974    0.14054   -0.05499
 46 O     0.04974    0.14054   -0.05499
 47 O    -0.00000    0.01109    0.04315
 48 O    -0.00000    0.00395    2.10219
 49 Ti   -0.00000    0.02210   -3.27147
 50 Ti   -0.00000    0.00011    3.10993
 51 O    -2.41113   -0.00152   -0.98353
 52 O     2.41113   -0.00152   -0.98353
 53 O    -0.00000    0.01548    0.95616
 54 O    -0.00000    0.00254   -1.71117
 55 Ti    0.00000   -0.01965    2.13150
 56 Ti    0.00000   -0.12864   -0.95963
 57 O    -0.79203   -0.03824    0.05428
 58 O     0.79203   -0.03824    0.05428
 59 O    -0.00000    0.05074   -1.03437
 60 O     0.00000   -0.00303    0.01737
 61 Ti   -0.00000    0.00127   -0.01998
 62 Ti   -0.00000    0.02300   -0.02106
 63 O    -0.00014   -0.01268    0.01546
 64 O     0.00014   -0.01268    0.01546
 65 O     0.00000   -0.02381    0.05046
 66 O     0.00000   -0.01147    0.01530
 67 Ti   -0.00000    0.05143   -0.04954
 68 Ti   -0.00000    0.16505   -0.05261
 69 O    -0.05020   -0.07830    0.12754
 70 O     0.05020   -0.07830    0.12754
 71 O     0.00000   -0.04106    0.02038
 72 N    -0.00000    0.55961    2.53754
 73 N     0.00000   -1.21363   -2.22531
 74 O    -0.00000    0.79450   -0.22618

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   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    2.045522   24.412798    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.539189   23.441990    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.296467   23.635190    ( 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  18:00:17  -2.99   +inf  -612.123719    4      1      
iter:   2  18:02:24  -3.04  -2.82  -612.300806    4      1      
iter:   3  18:04:33  -3.86  -2.93  -612.218046    4      1      
iter:   4  18:06:40  -3.49  -3.09  -612.117080    4      1      
iter:   5  18:08:46  -4.01  -3.04  -612.150711    3      1      
iter:   6  18:10:54  -4.27  -3.80  -612.169188    3      1      
iter:   7  18:13:01  -4.21  -3.48  -612.149875    3      1      
iter:   8  18:14:54  -4.19  -4.06  -612.140284    3      1      
iter:   9  18:16:58  -4.76  -3.75  -612.159232    3      1      
iter:  10  18:19:09  -4.84  -3.73  -612.147261    3      1      
iter:  11  18:21:19  -5.13  -4.30  -612.148506    2      1      
iter:  12  18:23:26  -5.31  -4.39  -612.148884    2      1      
iter:  13  18:25:34  -5.30  -4.49  -612.147736    3      1      
iter:  14  18:27:41  -5.58  -4.55  -612.148489    2      1      
iter:  15  18:29:48  -5.80  -4.81  -612.148349    2      1      
iter:  16  18:31:55  -6.05  -4.80  -612.148445    2      1      
iter:  17  18:34:01  -6.35  -4.87  -612.148375    2      1      
iter:  18  18:35:56  -6.49  -5.04  -612.148480    2      1      
iter:  19  18:38:02  -6.48  -5.20  -612.148490    2      1      
iter:  20  18:40:13  -6.89  -5.28  -612.148525    1      1      
iter:  21  18:42:22  -6.97  -5.30  -612.148477    2      1      
iter:  22  18:44:31  -7.07  -5.36  -612.148514    2      1      
iter:  23  18:46:38  -7.39  -5.43  -612.148494    2      1      
iter:  24  18:48:45  -7.48  -5.45  -612.148547    2      1      

Converged after 24 iterations.

Dipole moment: (-53.287303, -25.340415, -0.281051) |e|*Ang

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

Kinetic:       +670.346398
Potential:     -820.935635
External:        +0.000000
XC:            -492.457347
Entropy (-ST):   -0.415235
Local:          +31.105655
--------------------------
Free energy:   -612.356164
Extrapolated:  -612.148547

Fermi level: -6.96561

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.23638    0.20833
  0   296     -7.19589    0.20202
  0   297     -6.86698    0.06036
  0   298     -6.81650    0.04084

  1   295     -7.24094    0.41782
  1   296     -7.23369    0.41595
  1   297     -6.87809    0.13074
  1   298     -6.84329    0.10106



Forces in eV/Ang:
  0 O    -0.00000    0.00429    2.11670
  1 Ti    0.00000   -0.04322   -3.30696
  2 Ti    0.00000   -0.00273    3.10998
  3 O    -2.41008    0.00186   -0.98333
  4 O     2.41008    0.00186   -0.98333
  5 O     0.00000   -0.00435    1.11993
  6 O    -0.00000    0.00504   -1.71505
  7 Ti    0.00000   -0.00149    2.10985
  8 Ti   -0.00000    0.02729   -0.88264
  9 O    -0.77084    0.06556    0.05245
 10 O     0.77084    0.06556    0.05245
 11 O     0.00000   -0.01300   -1.06966
 12 O    -0.00000    0.01351   -0.00975
 13 Ti    0.00000   -0.00816   -0.02637
 14 Ti    0.00000   -0.02488   -0.01133
 15 O     0.00707    0.00029    0.01532
 16 O    -0.00707    0.00029    0.01532
 17 O    -0.00000    0.10646   -0.05603
 18 O     0.00000   -0.00731    0.03924
 19 Ti   -0.00000    0.06662    0.02608
 20 Ir    0.00000   -0.34099    0.05837
 21 O    -0.02640   -0.02840   -0.01742
 22 O     0.02640   -0.02840   -0.01742
 23 O    -0.00000    0.05777   -0.04032
 24 O     0.00000   -0.00929    2.10620
 25 Ti   -0.00000    0.02223   -3.31639
 26 Ti   -0.00000    0.00299    3.10757
 27 O    -2.40765   -0.00045   -0.98180
 28 O     2.40765   -0.00045   -0.98180
 29 O     0.00000   -0.01607    1.02481
 30 O     0.00000   -0.00635   -1.71253
 31 Ti   -0.00000    0.02414    2.13866
 32 Ti   -0.00000    0.09486   -1.07631
 33 O    -0.82912   -0.04414    0.09419
 34 O     0.82912   -0.04414    0.09419
 35 O     0.00000   -0.02203   -1.05016
 36 O     0.00000   -0.01773    0.01772
 37 Ti    0.00000   -0.03948    0.00485
 38 Ti   -0.00000    0.00927   -0.00453
 39 O     0.00127    0.01168    0.00408
 40 O    -0.00127    0.01168    0.00408
 41 O     0.00000   -0.01705    0.04903
 42 O    -0.00000    0.01773    0.05612
 43 Ti    0.00000   -0.09076    0.02054
 44 Ti    0.00000   -0.29034   -0.01767
 45 O    -0.05467    0.13943   -0.04685
 46 O     0.05467    0.13943   -0.04685
 47 O    -0.00000    0.01061    0.04170
 48 O    -0.00000    0.00396    2.10263
 49 Ti   -0.00000    0.02210   -3.27175
 50 Ti   -0.00000    0.00011    3.10980
 51 O    -2.41128   -0.00152   -0.98339
 52 O     2.41128   -0.00152   -0.98339
 53 O    -0.00000    0.01551    0.95660
 54 O    -0.00000    0.00256   -1.71097
 55 Ti    0.00000   -0.01967    2.13154
 56 Ti    0.00000   -0.12868   -0.96037
 57 O    -0.79214   -0.03823    0.05444
 58 O     0.79214   -0.03823    0.05444
 59 O    -0.00000    0.05077   -1.03428
 60 O     0.00000   -0.00223    0.01811
 61 Ti   -0.00000    0.00156   -0.01970
 62 Ti   -0.00000    0.02249   -0.02052
 63 O     0.00007   -0.01260    0.01543
 64 O    -0.00007   -0.01260    0.01543
 65 O     0.00000   -0.02320    0.04984
 66 O     0.00000   -0.01138    0.01440
 67 Ti   -0.00000    0.05121   -0.04776
 68 Ti   -0.00000    0.16338   -0.04908
 69 O    -0.05257   -0.08063    0.12300
 70 O     0.05257   -0.08063    0.12300
 71 O     0.00000   -0.04114    0.01859
 72 N    -0.00000    0.25006    1.87926
 73 N     0.00000   -0.90157   -1.59265
 74 O    -0.00000    0.77655   -0.31690

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   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    2.049759   24.425330    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.537149   23.450743    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.303690   23.638508    ( 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  18:53:31  -2.87   +inf  -612.147728    4      1      
iter:   2  18:55:39  -2.81  -2.70  -612.374816    32     1      
iter:   3  18:57:33  -3.69  -2.85  -612.272991    4      1      
iter:   4  18:59:33  -3.32  -2.98  -612.133177    5      1      
iter:   5  19:01:44  -3.79  -3.07  -612.179270    3      1      
iter:   6  19:03:56  -4.27  -3.48  -612.185762    2      1      
iter:   7  19:06:00  -4.08  -3.43  -612.166804    3      1      
iter:   8  19:08:06  -4.06  -3.86  -612.167998    3      1      
iter:   9  19:10:13  -4.67  -3.82  -612.171963    3      1      
iter:  10  19:12:20  -4.72  -3.73  -612.160854    3      1      
iter:  11  19:14:27  -5.00  -4.24  -612.162729    2      1      
iter:  12  19:16:34  -5.17  -4.24  -612.161725    2      1      
iter:  13  19:18:25  -5.40  -4.40  -612.162911    2      1      
iter:  14  19:20:29  -5.51  -4.43  -612.162289    2      1      
iter:  15  19:22:41  -5.51  -4.67  -612.162021    2      1      
iter:  16  19:24:50  -5.85  -4.86  -612.161898    2      1      
iter:  17  19:26:56  -6.10  -4.89  -612.162127    2      1      
iter:  18  19:29:03  -6.29  -5.10  -612.162084    2      1      
iter:  19  19:31:10  -6.32  -5.19  -612.162090    2      1      
iter:  20  19:33:17  -6.57  -5.25  -612.162036    2      1      
iter:  21  19:35:24  -6.85  -5.29  -612.162092    2      1      
iter:  22  19:37:31  -7.03  -5.33  -612.162030    2      1      
iter:  23  19:39:22  -7.22  -5.39  -612.162094    2      1      
iter:  24  19:41:27  -7.47  -5.50  -612.162090    2      1      

Converged after 24 iterations.

Dipole moment: (-53.287327, -25.339508, -0.283176) |e|*Ang

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

Kinetic:       +668.905328
Potential:     -819.800161
External:        +0.000000
XC:            -492.164285
Entropy (-ST):   -0.415269
Local:          +31.104663
--------------------------
Free energy:   -612.369724
Extrapolated:  -612.162090

Fermi level: -6.96759

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.23868    0.20837
  0   296     -7.19790    0.20203
  0   297     -6.86916    0.06046
  0   298     -6.81840    0.04081

  1   295     -7.24293    0.41782
  1   296     -7.23578    0.41598
  1   297     -6.88022    0.13088
  1   298     -6.84519    0.10099



Forces in eV/Ang:
  0 O    -0.00000    0.00428    2.11672
  1 Ti    0.00000   -0.04325   -3.30731
  2 Ti    0.00000   -0.00274    3.10968
  3 O    -2.40996    0.00186   -0.98324
  4 O     2.40996    0.00186   -0.98324
  5 O     0.00000   -0.00434    1.12029
  6 O    -0.00000    0.00503   -1.71489
  7 Ti    0.00000   -0.00154    2.10961
  8 Ti   -0.00000    0.02730   -0.88398
  9 O    -0.77103    0.06560    0.05254
 10 O     0.77103    0.06560    0.05254
 11 O     0.00000   -0.01301   -1.06953
 12 O    -0.00000    0.01359   -0.00755
 13 Ti    0.00000   -0.01252   -0.02861
 14 Ti    0.00000   -0.02487   -0.01088
 15 O     0.00781    0.00057    0.01545
 16 O    -0.00781    0.00057    0.01545
 17 O    -0.00000    0.10753   -0.04724
 18 O     0.00000   -0.00731    0.03816
 19 Ti   -0.00000    0.06763    0.03010
 20 Ir    0.00000   -0.34380    0.07265
 21 O    -0.03006   -0.02248   -0.01411
 22 O     0.03006   -0.02248   -0.01411
 23 O    -0.00000    0.05847   -0.04122
 24 O     0.00000   -0.00928    2.10622
 25 Ti   -0.00000    0.02226   -3.31674
 26 Ti   -0.00000    0.00299    3.10727
 27 O    -2.40753   -0.00045   -0.98172
 28 O     2.40753   -0.00045   -0.98172
 29 O     0.00000   -0.01608    1.02507
 30 O     0.00000   -0.00634   -1.71237
 31 Ti   -0.00000    0.02419    2.13842
 32 Ti   -0.00000    0.09484   -1.07724
 33 O    -0.82930   -0.04417    0.09427
 34 O     0.82930   -0.04417    0.09427
 35 O     0.00000   -0.02205   -1.05012
 36 O     0.00000   -0.01834    0.01871
 37 Ti    0.00000   -0.03574    0.00216
 38 Ti   -0.00000    0.00958   -0.00374
 39 O     0.00193    0.01141    0.00418
 40 O    -0.00193    0.01141    0.00418
 41 O     0.00000   -0.01743    0.04948
 42 O    -0.00000    0.01772    0.05493
 43 Ti    0.00000   -0.09187    0.02501
 44 Ti    0.00000   -0.28728    0.06991
 45 O    -0.06162    0.13688   -0.03395
 46 O     0.06162    0.13688   -0.03395
 47 O    -0.00000    0.00984    0.04151
 48 O    -0.00000    0.00396    2.10265
 49 Ti   -0.00000    0.02209   -3.27207
 50 Ti   -0.00000    0.00011    3.10950
 51 O    -2.41116   -0.00152   -0.98330
 52 O     2.41116   -0.00152   -0.98330
 53 O    -0.00000    0.01553    0.95686
 54 O    -0.00000    0.00256   -1.71080
 55 Ti    0.00000   -0.01967    2.13130
 56 Ti    0.00000   -0.12869   -0.96149
 57 O    -0.79233   -0.03820    0.05453
 58 O     0.79233   -0.03820    0.05453
 59 O    -0.00000    0.05079   -1.03421
 60 O     0.00000   -0.00124    0.01899
 61 Ti   -0.00000    0.00198   -0.01964
 62 Ti   -0.00000    0.02205   -0.02000
 63 O     0.00030   -0.01254    0.01545
 64 O    -0.00030   -0.01254    0.01545
 65 O     0.00000   -0.02274    0.04918
 66 O     0.00000   -0.01143    0.01331
 67 Ti   -0.00000    0.05067   -0.04453
 68 Ti   -0.00000    0.16194   -0.04445
 69 O    -0.05569   -0.08388    0.11940
 70 O     0.05569   -0.08388    0.11940
 71 O     0.00000   -0.04104    0.01836
 72 N     0.00000   -0.16263    1.00433
 73 N     0.00000   -0.48102   -0.82487
 74 O    -0.00000    0.74200   -0.38545

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   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    2.051923   24.441522    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.530546   23.458233    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.310902   23.641738    ( 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  19:47:45  -2.60   +inf  -612.237807    4      1      
iter:   2  19:49:52  -2.34  -2.47  -612.591551    34     1      
iter:   3  19:52:01  -3.25  -2.68  -612.413543    32     1      
iter:   4  19:54:07  -3.04  -2.80  -612.188244    32     1      
iter:   5  19:56:15  -3.19  -3.30  -612.160703    3      1      
iter:   6  19:58:03  -3.64  -3.46  -612.203834    3      1      
iter:   7  20:00:06  -3.81  -3.29  -612.184384    3      1      
iter:   8  20:02:18  -4.05  -3.50  -612.173986    3      1      
iter:   9  20:04:30  -3.97  -3.77  -612.177042    3      1      
iter:  10  20:06:39  -4.23  -3.69  -612.169614    3      1      
iter:  11  20:08:46  -4.61  -3.94  -612.173010    3      1      
iter:  12  20:10:54  -4.69  -3.92  -612.170667    2      1      
iter:  13  20:13:01  -4.87  -4.08  -612.170389    2      1      
iter:  14  20:15:09  -4.95  -4.20  -612.169722    2      1      
iter:  15  20:17:13  -5.14  -4.35  -612.169740    2      1      
iter:  16  20:19:04  -5.26  -4.56  -612.169562    2      1      
iter:  17  20:21:15  -5.42  -4.68  -612.169603    1      1      
iter:  18  20:23:26  -5.67  -4.72  -612.169447    2      1      
iter:  19  20:25:38  -5.84  -4.84  -612.169795    2      1      
iter:  20  20:27:45  -6.06  -4.90  -612.169505    2      1      
iter:  21  20:29:53  -6.16  -4.97  -612.169532    2      1      
iter:  22  20:32:00  -6.44  -4.97  -612.169597    2      1      
iter:  23  20:34:08  -6.56  -5.07  -612.169774    2      1      
iter:  24  20:36:15  -6.64  -5.08  -612.169546    2      1      
iter:  25  20:38:25  -6.92  -5.12  -612.169627    2      1      
iter:  26  20:40:12  -6.89  -5.28  -612.169522    2      1      
iter:  27  20:42:16  -7.05  -5.37  -612.169627    2      1      
iter:  28  20:44:28  -7.38  -5.46  -612.169647    2      1      
iter:  29  20:46:41  -7.52  -5.51  -612.169657    2      1      

Converged after 29 iterations.

Dipole moment: (-53.287320, -25.338807, -0.285121) |e|*Ang

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

Kinetic:       +666.615205
Potential:     -817.985175
External:        +0.000000
XC:            -491.695312
Entropy (-ST):   -0.415367
Local:          +31.103308
--------------------------
Free energy:   -612.377341
Extrapolated:  -612.169657

Fermi level: -6.96934

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.24071    0.20841
  0   296     -7.19967    0.20203
  0   297     -6.87107    0.06052
  0   298     -6.82013    0.04080

  1   295     -7.24466    0.41782
  1   296     -7.23763    0.41601
  1   297     -6.88203    0.13094
  1   298     -6.84693    0.10099



Forces in eV/Ang:
  0 O    -0.00000    0.00429    2.11684
  1 Ti    0.00000   -0.04330   -3.30798
  2 Ti    0.00000   -0.00273    3.10939
  3 O    -2.40994    0.00186   -0.98332
  4 O     2.40994    0.00186   -0.98332
  5 O     0.00000   -0.00433    1.12065
  6 O    -0.00000    0.00503   -1.71474
  7 Ti    0.00000   -0.00155    2.10940
  8 Ti   -0.00000    0.02733   -0.88516
  9 O    -0.77117    0.06562    0.05264
 10 O     0.77117    0.06562    0.05264
 11 O     0.00000   -0.01302   -1.06969
 12 O    -0.00000    0.01363   -0.00593
 13 Ti    0.00000   -0.01660   -0.03039
 14 Ti    0.00000   -0.02478   -0.01022
 15 O     0.00853    0.00080    0.01536
 16 O    -0.00853    0.00080    0.01536
 17 O    -0.00000    0.11195   -0.04049
 18 O     0.00000   -0.00720    0.03679
 19 Ti   -0.00000    0.06947    0.03299
 20 Ir    0.00000   -0.35464    0.08889
 21 O    -0.03221   -0.01898   -0.01525
 22 O     0.03221   -0.01898   -0.01525
 23 O    -0.00000    0.05896   -0.04535
 24 O     0.00000   -0.00930    2.10630
 25 Ti   -0.00000    0.02230   -3.31741
 26 Ti   -0.00000    0.00299    3.10696
 27 O    -2.40750   -0.00045   -0.98179
 28 O     2.40750   -0.00045   -0.98179
 29 O     0.00000   -0.01609    1.02532
 30 O     0.00000   -0.00633   -1.71222
 31 Ti   -0.00000    0.02423    2.13823
 32 Ti   -0.00000    0.09483   -1.07806
 33 O    -0.82941   -0.04420    0.09434
 34 O     0.82941   -0.04420    0.09434
 35 O     0.00000   -0.02203   -1.05033
 36 O     0.00000   -0.01874    0.01939
 37 Ti    0.00000   -0.03263   -0.00001
 38 Ti   -0.00000    0.00986   -0.00281
 39 O     0.00252    0.01124    0.00412
 40 O    -0.00252    0.01124    0.00412
 41 O     0.00000   -0.01780    0.05011
 42 O    -0.00000    0.01768    0.05363
 43 Ti    0.00000   -0.09390    0.02864
 44 Ti    0.00000   -0.28384    0.15319
 45 O    -0.06791    0.13523   -0.02292
 46 O     0.06791    0.13523   -0.02292
 47 O    -0.00000    0.00990    0.03978
 48 O    -0.00000    0.00397    2.10272
 49 Ti   -0.00000    0.02210   -3.27273
 50 Ti   -0.00000    0.00011    3.10920
 51 O    -2.41114   -0.00152   -0.98337
 52 O     2.41114   -0.00152   -0.98337
 53 O    -0.00000    0.01554    0.95712
 54 O    -0.00000    0.00256   -1.71065
 55 Ti    0.00000   -0.01970    2.13116
 56 Ti    0.00000   -0.12873   -0.96251
 57 O    -0.79249   -0.03816    0.05464
 58 O     0.79249   -0.03816    0.05464
 59 O    -0.00000    0.05080   -1.03440
 60 O     0.00000   -0.00024    0.01971
 61 Ti   -0.00000    0.00240   -0.01945
 62 Ti   -0.00000    0.02157   -0.01923
 63 O     0.00058   -0.01250    0.01531
 64 O    -0.00058   -0.01250    0.01531
 65 O     0.00000   -0.02236    0.04822
 66 O     0.00000   -0.01172    0.01200
 67 Ti   -0.00000    0.05039   -0.04227
 68 Ti   -0.00000    0.16179   -0.04119
 69 O    -0.05859   -0.08729    0.11549
 70 O     0.05859   -0.08729    0.11549
 71 O     0.00000   -0.04171    0.01650
 72 N     0.00000   -0.86403   -0.33899
 73 N    -0.00000    0.30059    0.57215
 74 O    -0.00000    0.71468   -0.41080

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   O     O             
            Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.048871   24.454565    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.524305   23.469268    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.317946   23.644028    ( 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  20:51:30  -3.00   +inf  -612.145711    3      1      
iter:   2  20:53:38  -3.28  -2.96  -612.282817    4      1      
iter:   3  20:55:44  -4.07  -3.01  -612.215596    3      1      
iter:   4  20:57:51  -3.77  -3.24  -612.148485    4      1      
iter:   5  20:59:59  -4.28  -3.20  -612.180164    3      1      
iter:   6  21:01:45  -4.53  -3.78  -612.190635    3      1      
iter:   7  21:03:41  -4.42  -3.56  -612.179026    3      1      
iter:   8  21:05:53  -4.49  -3.95  -612.171316    3      1      
iter:   9  21:08:04  -4.90  -4.08  -612.179962    3      1      
iter:  10  21:10:11  -5.12  -3.97  -612.173775    3      1      
iter:  11  21:12:19  -5.53  -4.45  -612.174557    2      1      
iter:  12  21:14:27  -5.59  -4.52  -612.174199    2      1      
iter:  13  21:16:33  -5.83  -4.72  -612.174622    2      1      
iter:  14  21:18:37  -5.94  -4.75  -612.174329    2      1      
iter:  15  21:20:23  -5.97  -4.89  -612.174423    2      1      
iter:  16  21:22:24  -6.36  -5.09  -612.174369    2      1      
iter:  17  21:24:37  -6.52  -5.13  -612.174471    2      1      
iter:  18  21:26:48  -6.55  -5.28  -612.174436    2      1      
iter:  19  21:28:59  -6.66  -5.37  -612.174460    2      1      
iter:  20  21:31:11  -7.00  -5.40  -612.174386    2      1      
iter:  21  21:33:19  -7.21  -5.42  -612.174458    2      1      
iter:  22  21:35:26  -7.12  -5.59  -612.174413    2      1      
iter:  23  21:37:33  -7.54  -5.58  -612.174461    2      1      

Converged after 23 iterations.

Dipole moment: (-53.287332, -25.342548, -0.287084) |e|*Ang

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

Kinetic:       +665.767352
Potential:     -817.325685
External:        +0.000000
XC:            -491.512796
Entropy (-ST):   -0.415483
Local:          +31.104411
--------------------------
Free energy:   -612.382203
Extrapolated:  -612.174461

Fermi level: -6.97112

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.24274    0.20844
  0   296     -7.20152    0.20205
  0   297     -6.87319    0.06067
  0   298     -6.82177    0.04075

  1   295     -7.24650    0.41783
  1   296     -7.23954    0.41604
  1   297     -6.88406    0.13116
  1   298     -6.84859    0.10089



Forces in eV/Ang:
  0 O    -0.00000    0.00429    2.11711
  1 Ti    0.00000   -0.04337   -3.30832
  2 Ti    0.00000   -0.00273    3.10929
  3 O    -2.41000    0.00186   -0.98310
  4 O     2.41000    0.00186   -0.98310
  5 O     0.00000   -0.00432    1.12131
  6 O    -0.00000    0.00503   -1.71457
  7 Ti    0.00000   -0.00163    2.10936
  8 Ti   -0.00000    0.02736   -0.88635
  9 O    -0.77136    0.06569    0.05288
 10 O     0.77136    0.06569    0.05288
 11 O     0.00000   -0.01302   -1.06943
 12 O    -0.00000    0.01381   -0.00309
 13 Ti    0.00000   -0.02233   -0.03264
 14 Ti    0.00000   -0.02484   -0.00992
 15 O     0.00942    0.00126    0.01540
 16 O    -0.00942    0.00126    0.01540
 17 O    -0.00000    0.11443   -0.02946
 18 O     0.00000   -0.00723    0.03543
 19 Ti   -0.00000    0.06964    0.03566
 20 Ir    0.00000   -0.36086    0.08918
 21 O    -0.03550   -0.01222   -0.01339
 22 O     0.03550   -0.01222   -0.01339
 23 O    -0.00000    0.05894   -0.04575
 24 O     0.00000   -0.00930    2.10657
 25 Ti   -0.00000    0.02237   -3.31777
 26 Ti   -0.00000    0.00300    3.10687
 27 O    -2.40756   -0.00045   -0.98157
 28 O     2.40756   -0.00045   -0.98157
 29 O     0.00000   -0.01611    1.02583
 30 O     0.00000   -0.00634   -1.71205
 31 Ti   -0.00000    0.02430    2.13818
 32 Ti   -0.00000    0.09483   -1.07872
 33 O    -0.82959   -0.04426    0.09456
 34 O     0.82959   -0.04426    0.09456
 35 O     0.00000   -0.02207   -1.05021
 36 O     0.00000   -0.01949    0.02047
 37 Ti    0.00000   -0.02746   -0.00320
 38 Ti   -0.00000    0.01042   -0.00208
 39 O     0.00338    0.01084    0.00417
 40 O    -0.00338    0.01084    0.00417
 41 O     0.00000   -0.01876    0.04950
 42 O    -0.00000    0.01716    0.05199
 43 Ti    0.00000   -0.09387    0.03253
 44 Ti    0.00000   -0.27927    0.22324
 45 O    -0.07469    0.12535   -0.01062
 46 O     0.07469    0.12535   -0.01062
 47 O    -0.00000    0.00877    0.03858
 48 O    -0.00000    0.00398    2.10300
 49 Ti   -0.00000    0.02210   -3.27300
 50 Ti   -0.00000    0.00010    3.10911
 51 O    -2.41120   -0.00152   -0.98315
 52 O     2.41120   -0.00152   -0.98315
 53 O    -0.00000    0.01558    0.95762
 54 O    -0.00000    0.00257   -1.71048
 55 Ti    0.00000   -0.01969    2.13116
 56 Ti    0.00000   -0.12877   -0.96336
 57 O    -0.79269   -0.03814    0.05488
 58 O     0.79269   -0.03814    0.05488
 59 O    -0.00000    0.05084   -1.03427
 60 O    -0.00000    0.00097    0.02058
 61 Ti   -0.00000    0.00296   -0.01895
 62 Ti   -0.00000    0.02095   -0.01857
 63 O     0.00079   -0.01249    0.01520
 64 O    -0.00079   -0.01249    0.01520
 65 O     0.00000   -0.02157    0.04659
 66 O     0.00000   -0.01129    0.01054
 67 Ti   -0.00000    0.04969   -0.03988
 68 Ti   -0.00000    0.15694   -0.03690
 69 O    -0.05935   -0.08677    0.11005
 70 O     0.05935   -0.08677    0.11005
 71 O     0.00000   -0.04054    0.01593
 72 N     0.00000   -1.05932   -0.80333
 73 N    -0.00000    0.53666    0.90738
 74 O    -0.00000    0.68178   -0.43997

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   O     O             
            Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.035806   24.465831    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.512808   23.478667    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.324081   23.644488    ( 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  21:42:20  -2.98   +inf  -612.170074    3      1      
iter:   2  21:44:29  -3.75  -3.46  -612.212427    3      1      
iter:   3  21:46:25  -4.29  -3.38  -612.190267    3      1      
iter:   4  21:48:13  -4.60  -3.78  -612.184817    3      1      
iter:   5  21:50:24  -4.59  -4.05  -612.202494    3      1      
iter:   6  21:52:36  -4.46  -3.55  -612.185883    3      1      
iter:   7  21:54:47  -5.03  -4.28  -612.186008    2      1      
iter:   8  21:56:59  -5.26  -4.34  -612.184532    2      1      
iter:   9  21:59:09  -5.34  -4.63  -612.185018    2      1      
iter:  10  22:01:17  -5.72  -4.69  -612.184929    2      1      
iter:  11  22:03:23  -5.94  -4.73  -612.185091    2      1      
iter:  12  22:05:30  -6.02  -4.75  -612.184799    2      1      
iter:  13  22:07:36  -6.31  -4.89  -612.184945    2      1      
iter:  14  22:09:44  -6.40  -4.99  -612.184929    1      1      
iter:  15  22:11:51  -6.74  -5.07  -612.184885    2      1      
iter:  16  22:13:41  -6.60  -5.15  -612.184795    2      1      
iter:  17  22:15:43  -6.91  -5.35  -612.184901    2      1      
iter:  18  22:17:54  -7.21  -5.47  -612.184839    2      1      
iter:  19  22:20:06  -7.38  -5.46  -612.184926    2      1      
iter:  20  22:22:18  -7.46  -5.52  -612.184866    2      1      

Converged after 20 iterations.

Dipole moment: (-53.287317, -25.352954, -0.286854) |e|*Ang

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

Kinetic:       +665.455314
Potential:     -817.099201
External:        +0.000000
XC:            -491.436797
Entropy (-ST):   -0.415850
Local:          +31.103743
--------------------------
Free energy:   -612.392792
Extrapolated:  -612.184866

Fermi level: -6.97093

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.24256    0.20844
  0   296     -7.20133    0.20205
  0   297     -6.87340    0.06085
  0   298     -6.82149    0.04073

  1   295     -7.24630    0.41783
  1   296     -7.23934    0.41604
  1   297     -6.88413    0.13141
  1   298     -6.84835    0.10085



Forces in eV/Ang:
  0 O    -0.00000    0.00429    2.11718
  1 Ti    0.00000   -0.04344   -3.30838
  2 Ti    0.00000   -0.00273    3.10920
  3 O    -2.41002    0.00186   -0.98315
  4 O     2.41002    0.00186   -0.98315
  5 O     0.00000   -0.00430    1.12169
  6 O    -0.00000    0.00502   -1.71444
  7 Ti    0.00000   -0.00168    2.10946
  8 Ti   -0.00000    0.02739   -0.88729
  9 O    -0.77145    0.06575    0.05294
 10 O     0.77145    0.06575    0.05294
 11 O     0.00000   -0.01303   -1.06949
 12 O    -0.00000    0.01400   -0.00082
 13 Ti    0.00000   -0.02815   -0.03371
 14 Ti    0.00000   -0.02486   -0.00934
 15 O     0.01013    0.00171    0.01524
 16 O    -0.01013    0.00171    0.01524
 17 O    -0.00000    0.11887   -0.01834
 18 O     0.00000   -0.00738    0.03441
 19 Ti   -0.00000    0.06894    0.03561
 20 Ir    0.00000   -0.37408    0.07282
 21 O    -0.03661   -0.00730   -0.01346
 22 O     0.03661   -0.00730   -0.01346
 23 O    -0.00000    0.05754   -0.04538
 24 O     0.00000   -0.00932    2.10660
 25 Ti   -0.00000    0.02242   -3.31783
 26 Ti   -0.00000    0.00299    3.10679
 27 O    -2.40759   -0.00045   -0.98162
 28 O     2.40759   -0.00045   -0.98162
 29 O     0.00000   -0.01613    1.02602
 30 O     0.00000   -0.00634   -1.71191
 31 Ti   -0.00000    0.02437    2.13828
 32 Ti   -0.00000    0.09484   -1.07903
 33 O    -0.82967   -0.04434    0.09459
 34 O     0.82967   -0.04434    0.09459
 35 O     0.00000   -0.02209   -1.05037
 36 O     0.00000   -0.02013    0.02096
 37 Ti    0.00000   -0.02236   -0.00541
 38 Ti   -0.00000    0.01111   -0.00105
 39 O     0.00403    0.01048    0.00410
 40 O    -0.00403    0.01048    0.00410
 41 O     0.00000   -0.02002    0.04814
 42 O    -0.00000    0.01627    0.05064
 43 Ti    0.00000   -0.09185    0.03370
 44 Ti    0.00000   -0.26913    0.24413
 45 O    -0.07773    0.11047   -0.00153
 46 O     0.07773    0.11047   -0.00153
 47 O    -0.00000    0.00736    0.03662
 48 O    -0.00000    0.00399    2.10302
 49 Ti   -0.00000    0.02211   -3.27300
 50 Ti   -0.00000    0.00010    3.10901
 51 O    -2.41124   -0.00152   -0.98321
 52 O     2.41124   -0.00152   -0.98321
 53 O    -0.00000    0.01561    0.95782
 54 O    -0.00000    0.00258   -1.71034
 55 Ti    0.00000   -0.01971    2.13135
 56 Ti    0.00000   -0.12882   -0.96385
 57 O    -0.79279   -0.03811    0.05495
 58 O     0.79279   -0.03811    0.05495
 59 O    -0.00000    0.05086   -1.03444
 60 O    -0.00000    0.00216    0.02100
 61 Ti   -0.00000    0.00358   -0.01724
 62 Ti   -0.00000    0.02025   -0.01731
 63 O     0.00075   -0.01254    0.01493
 64 O    -0.00075   -0.01254    0.01493
 65 O     0.00000   -0.02070    0.04362
 66 O     0.00000   -0.01057    0.00914
 67 Ti   -0.00000    0.04849   -0.03923
 68 Ti   -0.00000    0.14842   -0.03322
 69 O    -0.05713   -0.08174    0.10426
 70 O     0.05713   -0.08174    0.10426
 71 O     0.00000   -0.03806    0.01580
 72 N     0.00000   -1.09833   -0.91193
 73 N    -0.00000    0.66771    0.98207
 74 O    -0.00000    0.63658   -0.45415

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   O     O             
            Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.018420   24.476716    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.500755   23.488717    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.329520   23.642998    ( 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  22:40:23  -2.86   +inf  -612.212888    3      1      
iter:   2  22:42:35  -3.64  -3.53  -612.187583    3      1      
iter:   3  22:44:48  -4.13  -3.49  -612.200520    3      1      
iter:   4  22:46:59  -4.41  -3.85  -612.198688    3      1      
iter:   5  22:49:11  -4.36  -3.95  -612.201915    3      1      
iter:   6  22:51:18  -4.33  -4.01  -612.197892    3      1      
iter:   7  22:53:26  -4.85  -4.22  -612.196648    3      1      
iter:   8  22:55:33  -5.11  -4.28  -612.198741    2      1      
iter:   9  22:57:40  -5.55  -4.59  -612.198540    2      1      
iter:  10  22:59:48  -5.81  -4.62  -612.198566    2      1      
iter:  11  23:01:54  -5.67  -4.72  -612.198690    2      1      
iter:  12  23:04:01  -6.17  -4.78  -612.198676    2      1      
iter:  13  23:06:06  -6.01  -4.83  -612.198654    2      1      
iter:  14  23:07:52  -6.45  -4.88  -612.198637    2      1      
iter:  15  23:10:02  -6.37  -5.07  -612.198820    2      1      
iter:  16  23:12:15  -6.91  -5.06  -612.198439    2      1      
iter:  17  23:14:27  -7.07  -5.15  -612.198640    2      1      
iter:  18  23:16:39  -7.25  -5.34  -612.198632    2      1      
iter:  19  23:18:51  -7.63  -5.44  -612.198654    2      1      

Converged after 19 iterations.

Dipole moment: (-53.287318, -25.366360, -0.285304) |e|*Ang

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

Kinetic:       +665.688861
Potential:     -817.308134
External:        +0.000000
XC:            -491.474615
Entropy (-ST):   -0.416224
Local:          +31.103346
--------------------------
Free energy:   -612.406766
Extrapolated:  -612.198654

Fermi level: -6.96937

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.24086    0.20842
  0   296     -7.19987    0.20206
  0   297     -6.87227    0.06104
  0   298     -6.81982    0.04069

  1   295     -7.24485    0.41786
  1   296     -7.23780    0.41604
  1   297     -6.88287    0.13169
  1   298     -6.84671    0.10079



Forces in eV/Ang:
  0 O    -0.00000    0.00429    2.11727
  1 Ti    0.00000   -0.04352   -3.30879
  2 Ti    0.00000   -0.00273    3.10934
  3 O    -2.40994    0.00186   -0.98302
  4 O     2.40994    0.00186   -0.98302
  5 O     0.00000   -0.00429    1.12172
  6 O    -0.00000    0.00502   -1.71465
  7 Ti    0.00000   -0.00169    2.10957
  8 Ti   -0.00000    0.02742   -0.88812
  9 O    -0.77165    0.06581    0.05299
 10 O     0.77165    0.06581    0.05299
 11 O     0.00000   -0.01303   -1.06987
 12 O    -0.00000    0.01422    0.00127
 13 Ti    0.00000   -0.03434   -0.03451
 14 Ti    0.00000   -0.02499   -0.00828
 15 O     0.01082    0.00226    0.01510
 16 O    -0.01082    0.00226    0.01510
 17 O    -0.00000    0.12191   -0.00623
 18 O     0.00000   -0.00764    0.03305
 19 Ti   -0.00000    0.06662    0.03535
 20 Ir    0.00000   -0.38140    0.05030
 21 O    -0.03728   -0.00115   -0.01204
 22 O     0.03728   -0.00115   -0.01204
 23 O    -0.00000    0.05603   -0.04303
 24 O     0.00000   -0.00932    2.10669
 25 Ti   -0.00000    0.02248   -3.31826
 26 Ti   -0.00000    0.00299    3.10691
 27 O    -2.40750   -0.00046   -0.98149
 28 O     2.40750   -0.00046   -0.98149
 29 O     0.00000   -0.01616    1.02590
 30 O     0.00000   -0.00633   -1.71212
 31 Ti   -0.00000    0.02437    2.13837
 32 Ti   -0.00000    0.09480   -1.07925
 33 O    -0.82983   -0.04440    0.09460
 34 O     0.82983   -0.04440    0.09460
 35 O     0.00000   -0.02213   -1.05086
 36 O     0.00000   -0.02093    0.02099
 37 Ti    0.00000   -0.01678   -0.00742
 38 Ti   -0.00000    0.01183    0.00050
 39 O     0.00467    0.01002    0.00409
 40 O    -0.00467    0.01002    0.00409
 41 O     0.00000   -0.02142    0.04610
 42 O    -0.00000    0.01513    0.04899
 43 Ti    0.00000   -0.08816    0.03533
 44 Ti    0.00000   -0.25741    0.20740
 45 O    -0.07955    0.08992    0.00809
 46 O     0.07955    0.08992    0.00809
 47 O    -0.00000    0.00477    0.03590
 48 O    -0.00000    0.00399    2.10310
 49 Ti   -0.00000    0.02213   -3.27338
 50 Ti   -0.00000    0.00010    3.10913
 51 O    -2.41115   -0.00152   -0.98308
 52 O     2.41115   -0.00152   -0.98308
 53 O    -0.00000    0.01563    0.95770
 54 O    -0.00000    0.00257   -1.71054
 55 Ti    0.00000   -0.01970    2.13142
 56 Ti    0.00000   -0.12881   -0.96427
 57 O    -0.79296   -0.03809    0.05497
 58 O     0.79296   -0.03809    0.05497
 59 O    -0.00000    0.05088   -1.03499
 60 O    -0.00000    0.00341    0.02095
 61 Ti   -0.00000    0.00422   -0.01434
 62 Ti   -0.00000    0.01964   -0.01551
 63 O     0.00062   -0.01261    0.01474
 64 O    -0.00062   -0.01261    0.01474
 65 O     0.00000   -0.01972    0.03979
 66 O     0.00000   -0.00938    0.00735
 67 Ti   -0.00000    0.04737   -0.03867
 68 Ti   -0.00000    0.13472   -0.02872
 69 O    -0.05279   -0.07267    0.09818
 70 O     0.05279   -0.07267    0.09818
 71 O     0.00000   -0.03420    0.01718
 72 N     0.00000   -0.97938   -0.73160
 73 N    -0.00000    0.64523    0.84042
 74 O    -0.00000    0.60952   -0.41338

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   O     O             
            Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.987738   24.488170    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.483684   23.499878    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.333896   23.638042    ( 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  23:32:38  -2.44   +inf  -612.301320    3      1      
iter:   2  23:34:49  -3.14  -3.03  -612.204805    4      1      
iter:   3  23:37:00  -3.64  -3.08  -612.239156    3      1      
iter:   4  23:39:12  -3.78  -3.42  -612.213944    3      1      
iter:   5  23:41:22  -3.71  -3.47  -612.246260    3      1      
iter:   6  23:43:30  -3.79  -3.41  -612.219667    2      1      
iter:   7  23:45:38  -4.07  -3.90  -612.205577    3      1      
iter:   8  23:47:46  -4.34  -3.52  -612.230528    3      1      
iter:   9  23:49:51  -4.80  -3.72  -612.218248    3      1      
iter:  10  23:51:58  -5.09  -4.18  -612.217422    2      1      
iter:  11  23:54:05  -5.17  -4.16  -612.219318    2      1      
iter:  12  23:55:52  -5.18  -4.37  -612.218740    2      1      
iter:  13  23:57:42  -5.50  -4.57  -612.218724    2      1      
iter:  14  23:59:53  -5.52  -4.54  -612.218877    2      1      
iter:  15  00:02:04  -5.71  -4.53  -612.218465    2      1      
iter:  16  00:04:16  -5.94  -4.43  -612.218720    2      1      
iter:  17  00:06:27  -6.51  -4.46  -612.218182    2      1      
iter:  18  00:08:35  -5.99  -4.48  -612.219280    2      1      
iter:  19  00:10:43  -6.33  -4.63  -612.219234    2      1      
iter:  20  00:12:51  -6.21  -4.65  -612.219179    2      1      
iter:  21  00:14:57  -5.74  -4.73  -612.218826    2      1      
iter:  22  00:17:05  -5.82  -4.91  -612.218921    2      1      
iter:  23  00:19:05  -6.26  -5.01  -612.218924    2      1      
iter:  24  00:20:51  -6.97  -5.03  -612.219165    2      1      
iter:  25  00:22:51  -7.28  -5.15  -612.218900    2      1      
iter:  26  00:25:04  -7.12  -5.18  -612.219106    2      1      
iter:  27  00:27:15  -7.14  -5.36  -612.219076    2      1      
iter:  28  00:29:28  -7.83  -5.48  -612.219048    2      1      

Converged after 28 iterations.

Dipole moment: (-53.287292, -25.387573, -0.281224) |e|*Ang

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

Kinetic:       +666.856930
Potential:     -818.272526
External:        +0.000000
XC:            -491.698636
Entropy (-ST):   -0.416916
Local:          +31.103642
--------------------------
Free energy:   -612.427506
Extrapolated:  -612.219048

Fermi level: -6.96560

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.23681    0.20839
  0   296     -7.19611    0.20207
  0   297     -6.86902    0.06127
  0   298     -6.81602    0.04068

  1   295     -7.24110    0.41786
  1   296     -7.23395    0.41602
  1   297     -6.87949    0.13205
  1   298     -6.84294    0.10079



Forces in eV/Ang:
  0 O    -0.00000    0.00429    2.11716
  1 Ti    0.00000   -0.04361   -3.30879
  2 Ti    0.00000   -0.00273    3.10952
  3 O    -2.40992    0.00186   -0.98300
  4 O     2.40992    0.00186   -0.98300
  5 O     0.00000   -0.00428    1.12195
  6 O    -0.00000    0.00501   -1.71478
  7 Ti    0.00000   -0.00178    2.10974
  8 Ti   -0.00000    0.02749   -0.88878
  9 O    -0.77174    0.06592    0.05304
 10 O     0.77174    0.06592    0.05304
 11 O     0.00000   -0.01304   -1.07008
 12 O    -0.00000    0.01444    0.00388
 13 Ti    0.00000   -0.04222   -0.03509
 14 Ti    0.00000   -0.02501   -0.00702
 15 O     0.01162    0.00297    0.01490
 16 O    -0.01162    0.00297    0.01490
 17 O    -0.00000    0.12523    0.00951
 18 O     0.00000   -0.00841    0.03176
 19 Ti   -0.00000    0.06333    0.03350
 20 Ir    0.00000   -0.38702    0.01238
 21 O    -0.03672    0.00596   -0.01063
 22 O     0.03672    0.00596   -0.01063
 23 O    -0.00000    0.05331   -0.03858
 24 O     0.00000   -0.00934    2.10656
 25 Ti   -0.00000    0.02255   -3.31826
 26 Ti   -0.00000    0.00300    3.10710
 27 O    -2.40748   -0.00046   -0.98147
 28 O     2.40748   -0.00046   -0.98147
 29 O     0.00000   -0.01620    1.02579
 30 O     0.00000   -0.00635   -1.71223
 31 Ti   -0.00000    0.02449    2.13858
 32 Ti   -0.00000    0.09486   -1.07899
 33 O    -0.82992   -0.04454    0.09464
 34 O     0.82992   -0.04454    0.09464
 35 O     0.00000   -0.02219   -1.05124
 36 O     0.00000   -0.02198    0.02097
 37 Ti    0.00000   -0.00923   -0.00958
 38 Ti   -0.00000    0.01278    0.00210
 39 O     0.00537    0.00932    0.00401
 40 O    -0.00537    0.00932    0.00401
 41 O     0.00000   -0.02365    0.04163
 42 O    -0.00000    0.01353    0.04721
 43 Ti    0.00000   -0.08257    0.03630
 44 Ti    0.00000   -0.24066    0.07342
 45 O    -0.07797    0.05798    0.01635
 46 O     0.07797    0.05798    0.01635
 47 O     0.00000    0.00114    0.03587
 48 O    -0.00000    0.00401    2.10296
 49 Ti   -0.00000    0.02215   -3.27328
 50 Ti   -0.00000    0.00009    3.10932
 51 O    -2.41114   -0.00152   -0.98306
 52 O     2.41114   -0.00152   -0.98306
 53 O    -0.00000    0.01567    0.95760
 54 O    -0.00000    0.00260   -1.71064
 55 Ti    0.00000   -0.01973    2.13170
 56 Ti    0.00000   -0.12893   -0.96426
 57 O    -0.79308   -0.03806    0.05503
 58 O     0.79308   -0.03806    0.05503
 59 O    -0.00000    0.05093   -1.03536
 60 O    -0.00000    0.00493    0.02088
 61 Ti   -0.00000    0.00482   -0.01025
 62 Ti   -0.00000    0.01871   -0.01344
 63 O     0.00021   -0.01269    0.01433
 64 O    -0.00021   -0.01269    0.01433
 65 O     0.00000   -0.01808    0.03418
 66 O     0.00000   -0.00747    0.00576
 67 Ti   -0.00000    0.04603   -0.03923
 68 Ti   -0.00000    0.11385   -0.02342
 69 O    -0.04325   -0.05531    0.09054
 70 O     0.04325   -0.05531    0.09054
 71 O     0.00000   -0.02826    0.01938
 72 N     0.00000   -0.61954   -0.11762
 73 N    -0.00000    0.39532    0.21153
 74 O    -0.00000    0.56457   -0.23825

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   O     O             
            Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.976909   24.490567    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.480011   23.503074    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.333804   23.636575    ( 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  00:34:18  -3.30   +inf  -612.265207    3      1      
iter:   2  00:36:24  -3.81  -3.26  -612.203325    4      1      
iter:   3  00:38:33  -4.35  -3.21  -612.229975    3      1      
iter:   4  00:40:39  -4.46  -3.78  -612.220543    3      1      
iter:   5  00:42:26  -4.40  -3.80  -612.233644    3      1      
iter:   6  00:44:26  -4.34  -3.81  -612.220301    3      1      
iter:   7  00:46:38  -4.82  -4.00  -612.218060    2      1      
iter:   8  00:48:49  -5.08  -3.90  -612.224646    3      1      
iter:   9  00:51:02  -5.43  -4.49  -612.223365    2      1      
iter:  10  00:53:14  -5.77  -4.46  -612.224432    2      1      
iter:  11  00:55:26  -5.60  -4.60  -612.224340    2      1      
iter:  12  00:57:38  -6.00  -4.73  -612.224215    2      1      
iter:  13  00:59:45  -6.13  -4.76  -612.224116    2      1      
iter:  14  01:01:53  -6.46  -4.88  -612.223907    2      1      
iter:  15  01:04:01  -6.75  -5.03  -612.224022    2      1      
iter:  16  01:06:08  -6.58  -5.09  -612.223894    2      1      
iter:  17  01:08:01  -6.76  -5.22  -612.224074    2      1      
iter:  18  01:09:50  -7.15  -5.32  -612.224035    2      1      
iter:  19  01:12:03  -7.53  -5.40  -612.224016    2      1      

Converged after 19 iterations.

Dipole moment: (-53.287295, -25.394003, -0.280064) |e|*Ang

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

Kinetic:       +667.532208
Potential:     -818.817237
External:        +0.000000
XC:            -491.834735
Entropy (-ST):   -0.417058
Local:          +31.104276
--------------------------
Free energy:   -612.432545
Extrapolated:  -612.224016

Fermi level: -6.96454

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.23567    0.20838
  0   296     -7.19507    0.20207
  0   297     -6.86811    0.06134
  0   298     -6.81493    0.04067

  1   295     -7.24006    0.41787
  1   296     -7.23287    0.41602
  1   297     -6.87854    0.13215
  1   298     -6.84186    0.10077



Forces in eV/Ang:
  0 O    -0.00000    0.00429    2.11690
  1 Ti    0.00000   -0.04365   -3.30933
  2 Ti    0.00000   -0.00273    3.10939
  3 O    -2.40979    0.00186   -0.98326
  4 O     2.40979    0.00186   -0.98326
  5 O     0.00000   -0.00427    1.12168
  6 O    -0.00000    0.00501   -1.71493
  7 Ti    0.00000   -0.00184    2.10975
  8 Ti   -0.00000    0.02751   -0.88899
  9 O    -0.77176    0.06593    0.05299
 10 O     0.77176    0.06593    0.05299
 11 O     0.00000   -0.01304   -1.07022
 12 O    -0.00000    0.01446    0.00436
 13 Ti    0.00000   -0.04419   -0.03530
 14 Ti    0.00000   -0.02497   -0.00709
 15 O     0.01165    0.00312    0.01480
 16 O    -0.01165    0.00312    0.01480
 17 O    -0.00000    0.12468    0.01391
 18 O     0.00000   -0.00857    0.03181
 19 Ti   -0.00000    0.06232    0.03431
 20 Ir    0.00000   -0.38482    0.00183
 21 O    -0.03632    0.00785   -0.00816
 22 O     0.03632    0.00785   -0.00816
 23 O    -0.00000    0.05236   -0.03633
 24 O     0.00000   -0.00935    2.10629
 25 Ti   -0.00000    0.02259   -3.31880
 26 Ti   -0.00000    0.00301    3.10699
 27 O    -2.40735   -0.00046   -0.98173
 28 O     2.40735   -0.00046   -0.98173
 29 O     0.00000   -0.01621    1.02545
 30 O     0.00000   -0.00635   -1.71239
 31 Ti   -0.00000    0.02456    2.13859
 32 Ti   -0.00000    0.09492   -1.07895
 33 O    -0.82995   -0.04454    0.09458
 34 O     0.82995   -0.04454    0.09458
 35 O     0.00000   -0.02221   -1.05140
 36 O     0.00000   -0.02224    0.02086
 37 Ti    0.00000   -0.00710   -0.01015
 38 Ti   -0.00000    0.01315    0.00230
 39 O     0.00540    0.00921    0.00403
 40 O    -0.00540    0.00921    0.00403
 41 O     0.00000   -0.02415    0.04064
 42 O    -0.00000    0.01311    0.04723
 43 Ti    0.00000   -0.08045    0.03783
 44 Ti    0.00000   -0.23864    0.03705
 45 O    -0.07711    0.04898    0.01882
 46 O     0.07711    0.04898    0.01882
 47 O     0.00000    0.00010    0.03660
 48 O    -0.00000    0.00402    2.10268
 49 Ti   -0.00000    0.02215   -3.27379
 50 Ti   -0.00000    0.00008    3.10920
 51 O    -2.41101   -0.00152   -0.98331
 52 O     2.41101   -0.00152   -0.98331
 53 O    -0.00000    0.01568    0.95727
 54 O    -0.00000    0.00260   -1.71079
 55 Ti    0.00000   -0.01973    2.13178
 56 Ti    0.00000   -0.12900   -0.96424
 57 O    -0.79312   -0.03806    0.05501
 58 O     0.79312   -0.03806    0.05501
 59 O    -0.00000    0.05094   -1.03551
 60 O    -0.00000    0.00529    0.02070
 61 Ti   -0.00000    0.00486   -0.00920
 62 Ti   -0.00000    0.01833   -0.01320
 63 O    -0.00003   -0.01274    0.01426
 64 O     0.00003   -0.01274    0.01426
 65 O     0.00000   -0.01791    0.03267
 66 O     0.00000   -0.00703    0.00550
 67 Ti   -0.00000    0.04532   -0.03833
 68 Ti   -0.00000    0.10811   -0.02142
 69 O    -0.04035   -0.05034    0.09020
 70 O     0.04035   -0.05034    0.09020
 71 O     0.00000   -0.02621    0.02108
 72 N     0.00000   -0.37114    0.35564
 73 N    -0.00000    0.18744   -0.25816
 74 O    -0.00000    0.55335   -0.19043

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   O     O             
            Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.962402   24.492316    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.475166   23.502697    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.329343   23.635831    ( 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  01:16:57  -3.16   +inf  -612.255260    2      1      
iter:   2  01:19:09  -3.74  -3.37  -612.208269    3      1      
iter:   3  01:21:19  -4.17  -3.31  -612.229831    3      1      
iter:   4  01:23:26  -4.37  -3.89  -612.224605    3      1      
iter:   5  01:25:34  -4.40  -3.93  -612.233922    3      1      
iter:   6  01:27:40  -4.32  -3.90  -612.224374    3      1      
iter:   7  01:29:48  -4.88  -4.12  -612.222043    3      1      
iter:   8  01:31:41  -5.11  -3.99  -612.227183    2      1      
iter:   9  01:33:29  -5.38  -4.55  -612.226021    2      1      
iter:  10  01:35:41  -5.61  -4.47  -612.227167    2      1      
iter:  11  01:37:52  -5.70  -4.70  -612.227081    2      1      
iter:  12  01:40:03  -6.04  -4.77  -612.226998    2      1      
iter:  13  01:42:10  -6.24  -4.85  -612.226845    2      1      
iter:  14  01:44:21  -6.50  -4.96  -612.226714    2      1      
iter:  15  01:46:28  -5.93  -5.02  -612.226623    2      1      
iter:  16  01:48:35  -6.50  -4.98  -612.226714    2      1      
iter:  17  01:50:44  -6.95  -5.14  -612.226839    2      1      
iter:  18  01:52:50  -7.59  -5.39  -612.226829    2      1      

Converged after 18 iterations.

Dipole moment: (-53.287293, -25.400397, -0.278781) |e|*Ang

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

Kinetic:       +667.922823
Potential:     -819.132141
External:        +0.000000
XC:            -491.913303
Entropy (-ST):   -0.417043
Local:          +31.104314
--------------------------
Free energy:   -612.435351
Extrapolated:  -612.226829

Fermi level: -6.96334

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.23454    0.20838
  0   296     -7.19388    0.20207
  0   297     -6.86689    0.06133
  0   298     -6.81375    0.04068

  1   295     -7.23886    0.41787
  1   296     -7.23170    0.41602
  1   297     -6.87727    0.13209
  1   298     -6.84069    0.10080



Forces in eV/Ang:
  0 O    -0.00000    0.00430    2.11700
  1 Ti    0.00000   -0.04366   -3.30930
  2 Ti    0.00000   -0.00273    3.10939
  3 O    -2.40983    0.00186   -0.98324
  4 O     2.40983    0.00186   -0.98324
  5 O     0.00000   -0.00427    1.12182
  6 O    -0.00000    0.00502   -1.71487
  7 Ti    0.00000   -0.00183    2.10974
  8 Ti   -0.00000    0.02750   -0.88903
  9 O    -0.77177    0.06592    0.05296
 10 O     0.77177    0.06592    0.05296
 11 O     0.00000   -0.01302   -1.07027
 12 O    -0.00000    0.01455    0.00432
 13 Ti    0.00000   -0.04377   -0.03486
 14 Ti    0.00000   -0.02511   -0.00742
 15 O     0.01143    0.00303    0.01473
 16 O    -0.01143    0.00303    0.01473
 17 O    -0.00000    0.12522    0.01473
 18 O     0.00000   -0.00851    0.03214
 19 Ti   -0.00000    0.06217    0.03234
 20 Ir    0.00000   -0.38471   -0.00460
 21 O    -0.03460    0.00544   -0.00940
 22 O     0.03460    0.00544   -0.00940
 23 O    -0.00000    0.05160   -0.03545
 24 O     0.00000   -0.00935    2.10639
 25 Ti   -0.00000    0.02259   -3.31878
 26 Ti   -0.00000    0.00301    3.10699
 27 O    -2.40739   -0.00046   -0.98172
 28 O     2.40739   -0.00046   -0.98172
 29 O     0.00000   -0.01621    1.02564
 30 O     0.00000   -0.00634   -1.71234
 31 Ti   -0.00000    0.02453    2.13856
 32 Ti   -0.00000    0.09492   -1.07903
 33 O    -0.82995   -0.04452    0.09455
 34 O     0.82995   -0.04452    0.09455
 35 O     0.00000   -0.02222   -1.05136
 36 O     0.00000   -0.02212    0.02088
 37 Ti    0.00000   -0.00763   -0.01019
 38 Ti   -0.00000    0.01311    0.00173
 39 O     0.00522    0.00937    0.00401
 40 O    -0.00522    0.00937    0.00401
 41 O     0.00000   -0.02421    0.04094
 42 O    -0.00000    0.01300    0.04755
 43 Ti    0.00000   -0.07947    0.03745
 44 Ti    0.00000   -0.25201    0.03883
 45 O    -0.07642    0.04548    0.01584
 46 O     0.07642    0.04548    0.01584
 47 O     0.00000    0.00048    0.03628
 48 O    -0.00000    0.00402    2.10277
 49 Ti   -0.00000    0.02216   -3.27376
 50 Ti   -0.00000    0.00009    3.10920
 51 O    -2.41105   -0.00152   -0.98330
 52 O     2.41105   -0.00152   -0.98330
 53 O    -0.00000    0.01567    0.95745
 54 O    -0.00000    0.00258   -1.71074
 55 Ti    0.00000   -0.01971    2.13174
 56 Ti    0.00000   -0.12898   -0.96426
 57 O    -0.79311   -0.03808    0.05497
 58 O     0.79311   -0.03808    0.05497
 59 O    -0.00000    0.05092   -1.03556
 60 O    -0.00000    0.00514    0.02069
 61 Ti   -0.00000    0.00500   -0.00936
 62 Ti   -0.00000    0.01859   -0.01325
 63 O    -0.00003   -0.01287    0.01426
 64 O     0.00003   -0.01287    0.01426
 65 O     0.00000   -0.01824    0.03277
 66 O     0.00000   -0.00706    0.00556
 67 Ti   -0.00000    0.04481   -0.03940
 68 Ti   -0.00000    0.10883   -0.02404
 69 O    -0.03907   -0.04877    0.09231
 70 O     0.03907   -0.04877    0.09231
 71 O     0.00000   -0.02581    0.02197
 72 N     0.00000   -0.24971    0.62486
 73 N    -0.00000    0.06515   -0.53308
 74 O    -0.00000    0.56679   -0.17789

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   O     O             
            Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.961602   24.496257    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.475357   23.505525    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.329368   23.637562    ( 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  02:13:05  -4.08   +inf  -612.214075    3      1      
iter:   2  02:15:12  -4.41  -3.52  -612.251763    3      1      
iter:   3  02:17:02  -5.05  -3.47  -612.231533    3      1      
iter:   4  02:18:52  -5.03  -3.95  -612.225488    3      1      
iter:   5  02:21:03  -5.48  -4.27  -612.233959    3      1      
iter:   6  02:23:14  -5.28  -3.95  -612.227677    3      1      
iter:   7  02:25:26  -5.83  -4.69  -612.229198    2      1      
iter:   8  02:27:38  -5.79  -4.43  -612.227498    2      1      
iter:   9  02:29:49  -5.95  -4.84  -612.227582    2      1      
iter:  10  02:31:56  -6.25  -4.97  -612.227601    2      1      
iter:  11  02:34:02  -6.60  -4.99  -612.227620    2      1      
iter:  12  02:36:09  -6.67  -5.04  -612.227609    2      1      
iter:  13  02:38:16  -6.74  -5.26  -612.227738    2      1      
iter:  14  02:40:23  -7.07  -5.29  -612.227649    2      1      
iter:  15  02:42:23  -7.46  -5.34  -612.227718    2      1      

Converged after 15 iterations.

Dipole moment: (-53.287286, -25.399319, -0.280370) |e|*Ang

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

Kinetic:       +667.660036
Potential:     -818.927969
External:        +0.000000
XC:            -491.856387
Entropy (-ST):   -0.416827
Local:          +31.105015
--------------------------
Free energy:   -612.436131
Extrapolated:  -612.227718

Fermi level: -6.96465

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.23617    0.20843
  0   296     -7.19532    0.20210
  0   297     -6.86816    0.06131
  0   298     -6.81500    0.04066

  1   295     -7.24029    0.41790
  1   296     -7.23320    0.41607
  1   297     -6.87853    0.13204
  1   298     -6.84195    0.10076



Forces in eV/Ang:
  0 O    -0.00000    0.00430    2.11794
  1 Ti    0.00000   -0.04365   -3.30848
  2 Ti    0.00000   -0.00273    3.10952
  3 O    -2.41008    0.00187   -0.98292
  4 O     2.41008    0.00187   -0.98292
  5 O     0.00000   -0.00427    1.12248
  6 O    -0.00000    0.00502   -1.71464
  7 Ti    0.00000   -0.00178    2.10987
  8 Ti   -0.00000    0.02749   -0.88932
  9 O    -0.77182    0.06596    0.05304
 10 O     0.77182    0.06596    0.05304
 11 O     0.00000   -0.01302   -1.07005
 12 O    -0.00000    0.01468    0.00530
 13 Ti    0.00000   -0.04415   -0.03509
 14 Ti    0.00000   -0.02522   -0.00730
 15 O     0.01169    0.00310    0.01470
 16 O    -0.01169    0.00310    0.01470
 17 O    -0.00000    0.12535    0.01718
 18 O     0.00000   -0.00837    0.03187
 19 Ti   -0.00000    0.06266    0.03030
 20 Ir    0.00000   -0.38241   -0.00137
 21 O    -0.03585    0.00615   -0.01058
 22 O     0.03585    0.00615   -0.01058
 23 O    -0.00000    0.05190   -0.03877
 24 O     0.00000   -0.00934    2.10734
 25 Ti   -0.00000    0.02258   -3.31796
 26 Ti   -0.00000    0.00300    3.10709
 27 O    -2.40763   -0.00046   -0.98139
 28 O     2.40763   -0.00046   -0.98139
 29 O     0.00000   -0.01622    1.02630
 30 O     0.00000   -0.00635   -1.71212
 31 Ti   -0.00000    0.02446    2.13867
 32 Ti   -0.00000    0.09484   -1.07934
 33 O    -0.83000   -0.04455    0.09463
 34 O     0.83000   -0.04455    0.09463
 35 O     0.00000   -0.02223   -1.05123
 36 O     0.00000   -0.02233    0.02174
 37 Ti    0.00000   -0.00716   -0.01103
 38 Ti   -0.00000    0.01298    0.00180
 39 O     0.00560    0.00930    0.00395
 40 O    -0.00560    0.00930    0.00395
 41 O     0.00000   -0.02433    0.04179
 42 O    -0.00000    0.01312    0.04723
 43 Ti    0.00000   -0.08055    0.03608
 44 Ti    0.00000   -0.26037    0.10318
 45 O    -0.07969    0.04721    0.01556
 46 O     0.07969    0.04721    0.01556
 47 O     0.00000    0.00150    0.03387
 48 O    -0.00000    0.00401    2.10373
 49 Ti   -0.00000    0.02216   -3.27295
 50 Ti   -0.00000    0.00010    3.10931
 51 O    -2.41130   -0.00152   -0.98299
 52 O     2.41130   -0.00152   -0.98299
 53 O    -0.00000    0.01568    0.95806
 54 O    -0.00000    0.00259   -1.71053
 55 Ti    0.00000   -0.01969    2.13179
 56 Ti    0.00000   -0.12890   -0.96449
 57 O    -0.79315   -0.03808    0.05501
 58 O     0.79315   -0.03808    0.05501
 59 O    -0.00000    0.05094   -1.03543
 60 O    -0.00000    0.00531    0.02125
 61 Ti   -0.00000    0.00521   -0.00996
 62 Ti   -0.00000    0.01882   -0.01313
 63 O     0.00033   -0.01287    0.01422
 64 O    -0.00033   -0.01287    0.01422
 65 O     0.00000   -0.01827    0.03359
 66 O     0.00000   -0.00728    0.00547
 67 Ti   -0.00000    0.04505   -0.04066
 68 Ti   -0.00000    0.11183   -0.02632
 69 O    -0.04107   -0.05175    0.09144
 70 O     0.04107   -0.05175    0.09144
 71 O     0.00000   -0.02712    0.01954
 72 N     0.00000   -0.30509    0.53593
 73 N    -0.00000    0.09547   -0.47829
 74 O    -0.00000    0.56552   -0.24824

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   O     O             
            Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.945805   24.523994    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.468014   23.526045    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.331226   23.644358    ( 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  02:50:11  -2.45   +inf  -612.212969    4      1      
iter:   2  02:52:12  -2.82  -2.76  -612.415632    4      1      
iter:   3  02:54:13  -3.58  -2.88  -612.323869    4      1      
iter:   4  02:56:13  -3.36  -3.02  -612.203831    5      1      
iter:   5  02:58:08  -3.80  -3.01  -612.243974    3      1      
iter:   6  03:00:08  -4.20  -3.59  -612.261049    3      1      
iter:   7  03:02:07  -4.06  -3.39  -612.239361    3      1      
iter:   8  03:04:04  -4.16  -3.87  -612.239287    3      1      
iter:   9  03:06:03  -4.59  -3.93  -612.246839    3      1      
iter:  10  03:07:50  -4.71  -3.70  -612.233843    3      1      
iter:  11  03:09:30  -5.12  -4.23  -612.235804    2      1      
iter:  12  03:11:26  -5.22  -4.28  -612.234648    2      1      
iter:  13  03:13:27  -5.43  -4.41  -612.236341    2      1      
iter:  14  03:15:28  -5.79  -4.48  -612.235909    2      1      
iter:  15  03:17:30  -5.65  -4.61  -612.235445    2      1      
iter:  16  03:19:31  -6.03  -4.88  -612.235369    2      1      
iter:  17  03:21:28  -6.17  -4.92  -612.235427    2      1      
iter:  18  03:23:27  -6.45  -5.09  -612.235323    2      1      
iter:  19  03:25:25  -6.72  -5.16  -612.235448    2      1      
iter:  20  03:27:22  -6.75  -5.20  -612.235339    2      1      
iter:  21  03:29:01  -6.97  -5.24  -612.235443    2      1      
iter:  22  03:30:45  -7.24  -5.42  -612.235345    2      1      
iter:  23  03:32:46  -7.41  -5.43  -612.235452    2      1      

Converged after 23 iterations.

Dipole moment: (-53.287316, -25.403317, -0.285075) |e|*Ang

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

Kinetic:       +666.372761
Potential:     -817.927281
External:        +0.000000
XC:            -491.575542
Entropy (-ST):   -0.416607
Local:          +31.102914
--------------------------
Free energy:   -612.443755
Extrapolated:  -612.235452

Fermi level: -6.96880

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.24146    0.20857
  0   296     -7.19967    0.20213
  0   297     -6.87259    0.06143
  0   298     -6.81900    0.04061

  1   295     -7.24457    0.41793
  1   296     -7.23783    0.41620
  1   297     -6.88285    0.13219
  1   298     -6.84597    0.10065



Forces in eV/Ang:
  0 O    -0.00000    0.00430    2.11833
  1 Ti    0.00000   -0.04377   -3.30953
  2 Ti    0.00000   -0.00273    3.10890
  3 O    -2.41029    0.00187   -0.98290
  4 O     2.41029    0.00187   -0.98290
  5 O     0.00000   -0.00424    1.12402
  6 O    -0.00000    0.00502   -1.71395
  7 Ti    0.00000   -0.00198    2.10923
  8 Ti   -0.00000    0.02747   -0.89249
  9 O    -0.77211    0.06607    0.05341
 10 O     0.77211    0.06607    0.05341
 11 O     0.00000   -0.01301   -1.06916
 12 O    -0.00000    0.01493    0.01061
 13 Ti    0.00000   -0.05117   -0.03896
 14 Ti    0.00000   -0.02546   -0.00822
 15 O     0.01261    0.00350    0.01487
 16 O    -0.01261    0.00350    0.01487
 17 O    -0.00000    0.12382    0.03490
 18 O     0.00000   -0.00814    0.03134
 19 Ti   -0.00000    0.06546    0.03346
 20 Ir    0.00000   -0.37723   -0.00901
 21 O    -0.04148    0.01409   -0.00440
 22 O     0.04148    0.01409   -0.00440
 23 O    -0.00000    0.05210   -0.04256
 24 O     0.00000   -0.00936    2.10769
 25 Ti   -0.00000    0.02269   -3.31906
 26 Ti   -0.00000    0.00301    3.10649
 27 O    -2.40785   -0.00046   -0.98138
 28 O     2.40785   -0.00046   -0.98138
 29 O     0.00000   -0.01625    1.02762
 30 O     0.00000   -0.00636   -1.71143
 31 Ti   -0.00000    0.02461    2.13800
 32 Ti   -0.00000    0.09496   -1.08176
 33 O    -0.83026   -0.04462    0.09497
 34 O     0.83026   -0.04462    0.09497
 35 O     0.00000   -0.02226   -1.05049
 36 O     0.00000   -0.02342    0.02492
 37 Ti    0.00000   -0.00059   -0.01719
 38 Ti   -0.00000    0.01372    0.00116
 39 O     0.00661    0.00901    0.00414
 40 O    -0.00661    0.00901    0.00414
 41 O     0.00000   -0.02507    0.04456
 42 O    -0.00000    0.01331    0.04696
 43 Ti    0.00000   -0.08213    0.04254
 44 Ti    0.00000   -0.28747    0.35177
 45 O    -0.09404    0.04179    0.02982
 46 O     0.09404    0.04179    0.02982
 47 O     0.00000    0.00256    0.03099
 48 O    -0.00000    0.00403    2.10407
 49 Ti   -0.00000    0.02217   -3.27391
 50 Ti   -0.00000    0.00008    3.10871
 51 O    -2.41152   -0.00152   -0.98296
 52 O     2.41152   -0.00152   -0.98296
 53 O    -0.00000    0.01573    0.95934
 54 O    -0.00000    0.00260   -1.70985
 55 Ti    0.00000   -0.01964    2.13129
 56 Ti    0.00000   -0.12906   -0.96689
 57 O    -0.79347   -0.03807    0.05541
 58 O     0.79347   -0.03807    0.05541
 59 O    -0.00000    0.05096   -1.03475
 60 O    -0.00000    0.00681    0.02367
 61 Ti   -0.00000    0.00603   -0.01182
 62 Ti   -0.00000    0.01827   -0.01346
 63 O     0.00081   -0.01295    0.01432
 64 O    -0.00081   -0.01295    0.01432
 65 O     0.00000   -0.01815    0.03486
 66 O     0.00000   -0.00788    0.00479
 67 Ti   -0.00000    0.04299   -0.03666
 68 Ti   -0.00000    0.11664   -0.02517
 69 O    -0.04719   -0.06016    0.09163
 70 O     0.04719   -0.06016    0.09163
 71 O     0.00000   -0.02814    0.01879
 72 N     0.00000   -0.51321    0.14319
 73 N    -0.00000    0.34802   -0.04203
 74 O    -0.00000    0.56312   -0.51136

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   O     O             
            Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.933698   24.537378    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.461211   23.536744    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.332432   23.644299    ( 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  03:41:27  -3.02   +inf  -612.226821    3      1      
iter:   2  03:43:25  -3.76  -3.53  -612.262845    3      1      
iter:   3  03:45:23  -4.25  -3.46  -612.243877    3      1      
iter:   4  03:47:22  -4.60  -3.89  -612.240896    3      1      
iter:   5  03:49:19  -4.68  -4.10  -612.251052    3      1      
iter:   6  03:51:18  -4.50  -3.72  -612.236758    3      1      
iter:   7  03:53:05  -5.16  -4.12  -612.239375    2      1      
iter:   8  03:54:45  -5.43  -4.39  -612.239539    2      1      
iter:   9  03:56:38  -5.37  -4.52  -612.240917    2      1      
iter:  10  03:58:39  -5.70  -4.55  -612.240269    2      1      
iter:  11  04:00:40  -5.48  -4.64  -612.239879    2      1      
iter:  12  04:02:41  -5.99  -4.94  -612.239779    2      1      
iter:  13  04:04:42  -6.22  -4.95  -612.239841    2      1      
iter:  14  04:06:39  -6.55  -5.01  -612.239999    2      1      
iter:  15  04:08:36  -6.80  -5.25  -612.239830    2      1      
iter:  16  04:10:34  -6.94  -5.29  -612.240066    2      1      
iter:  17  04:12:32  -7.18  -5.38  -612.239897    2      1      
iter:  18  04:14:11  -7.27  -5.53  -612.239981    2      1      
iter:  19  04:15:51  -7.43  -5.64  -612.239946    2      1      

Converged after 19 iterations.

Dipole moment: (-53.287321, -25.409148, -0.284920) |e|*Ang

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

Kinetic:       +666.204768
Potential:     -817.806114
External:        +0.000000
XC:            -491.532674
Entropy (-ST):   -0.416798
Local:          +31.102473
--------------------------
Free energy:   -612.448345
Extrapolated:  -612.239946

Fermi level: -6.96872

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.24165    0.20861
  0   296     -7.19956    0.20213
  0   297     -6.87274    0.06154
  0   298     -6.81890    0.04060

  1   295     -7.24442    0.41791
  1   296     -7.23781    0.41622
  1   297     -6.88295    0.13236
  1   298     -6.84586    0.10064



Forces in eV/Ang:
  0 O    -0.00000    0.00431    2.11809
  1 Ti    0.00000   -0.04384   -3.31056
  2 Ti    0.00000   -0.00273    3.10854
  3 O    -2.41026    0.00187   -0.98298
  4 O     2.41026    0.00187   -0.98298
  5 O     0.00000   -0.00422    1.12427
  6 O    -0.00000    0.00501   -1.71376
  7 Ti    0.00000   -0.00198    2.10883
  8 Ti   -0.00000    0.02751   -0.89410
  9 O    -0.77224    0.06615    0.05356
 10 O     0.77224    0.06615    0.05356
 11 O     0.00000   -0.01301   -1.06917
 12 O    -0.00000    0.01506    0.01287
 13 Ti    0.00000   -0.05589   -0.04059
 14 Ti    0.00000   -0.02544   -0.00811
 15 O     0.01328    0.00388    0.01491
 16 O    -0.01328    0.00388    0.01491
 17 O    -0.00000    0.12340    0.04462
 18 O     0.00000   -0.00818    0.03044
 19 Ti   -0.00000    0.06593    0.03394
 20 Ir    0.00000   -0.37448   -0.02261
 21 O    -0.04403    0.01980   -0.00192
 22 O     0.04403    0.01980   -0.00192
 23 O    -0.00000    0.05101   -0.04294
 24 O     0.00000   -0.00938    2.10737
 25 Ti   -0.00000    0.02273   -3.32010
 26 Ti   -0.00000    0.00301    3.10612
 27 O    -2.40783   -0.00047   -0.98145
 28 O     2.40783   -0.00047   -0.98145
 29 O     0.00000   -0.01628    1.02772
 30 O     0.00000   -0.00638   -1.71123
 31 Ti   -0.00000    0.02462    2.13762
 32 Ti   -0.00000    0.09493   -1.08291
 33 O    -0.83038   -0.04470    0.09511
 34 O     0.83038   -0.04470    0.09511
 35 O     0.00000   -0.02229   -1.05060
 36 O     0.00000   -0.02412    0.02576
 37 Ti   -0.00000    0.00411   -0.01966
 38 Ti   -0.00000    0.01416    0.00161
 39 O     0.00728    0.00869    0.00427
 40 O    -0.00728    0.00869    0.00427
 41 O     0.00000   -0.02600    0.04397
 42 O    -0.00000    0.01281    0.04605
 43 Ti    0.00000   -0.08156    0.04410
 44 Ti    0.00000   -0.28913    0.36449
 45 O    -0.09776    0.03047    0.03503
 46 O     0.09776    0.03047    0.03503
 47 O     0.00000    0.00211    0.02981
 48 O    -0.00000    0.00405    2.10376
 49 Ti   -0.00000    0.02219   -3.27493
 50 Ti   -0.00000    0.00008    3.10834
 51 O    -2.41150   -0.00152   -0.98305
 52 O     2.41150   -0.00152   -0.98305
 53 O    -0.00000    0.01576    0.95941
 54 O    -0.00000    0.00263   -1.70964
 55 Ti    0.00000   -0.01964    2.13095
 56 Ti    0.00000   -0.12908   -0.96815
 57 O    -0.79361   -0.03805    0.05555
 58 O     0.79361   -0.03805    0.05555
 59 O    -0.00000    0.05098   -1.03487
 60 O    -0.00000    0.00779    0.02414
 61 Ti   -0.00000    0.00622   -0.01101
 62 Ti   -0.00000    0.01775   -0.01296
 63 O     0.00092   -0.01301    0.01427
 64 O    -0.00092   -0.01301    0.01427
 65 O     0.00000   -0.01753    0.03349
 66 O     0.00000   -0.00757    0.00381
 67 Ti   -0.00000    0.04224   -0.03652
 68 Ti   -0.00000    0.11158   -0.02342
 69 O    -0.04599   -0.05742    0.08950
 70 O     0.04599   -0.05742    0.08950
 71 O     0.00000   -0.02676    0.01878
 72 N     0.00000   -0.48527    0.07249
 73 N    -0.00000    0.37615   -0.04480
 74 O    -0.00000    0.55771   -0.51618

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   O   TiO           
            O   N Ti              
        OTi   O     O             
          O     Ir                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   O     O             
            Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.918076   24.556009    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.451825   23.553379    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.335111   23.640961    ( 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  04:20:41  -2.72   +inf  -612.251054    3      1      
iter:   2  04:22:42  -3.53  -3.78  -612.246928    2      1      
iter:   3  04:24:43  -4.02  -3.83  -612.250741    3      1      
iter:   4  04:26:43  -4.36  -3.88  -612.248817    2      1      
iter:   5  04:28:40  -4.37  -4.01  -612.247845    3      1      
iter:   6  04:30:39  -4.38  -4.20  -612.247967    2      1      
iter:   7  04:32:35  -4.87  -4.33  -612.248404    2      1      
iter:   8  04:34:33  -5.09  -4.60  -612.248374    2      1      
iter:   9  04:36:20  -5.31  -4.65  -612.248984    2      1      
iter:  10  04:37:59  -5.48  -4.68  -612.247993    2      1      
iter:  11  04:39:52  -5.69  -4.68  -612.248480    2      1      
iter:  12  04:41:52  -6.07  -4.88  -612.248457    2      1      
iter:  13  04:43:54  -6.23  -4.91  -612.248477    2      1      
iter:  14  04:45:55  -6.48  -4.95  -612.248673    2      1      
iter:  15  04:47:56  -5.80  -4.95  -612.248367    2      1      
iter:  16  04:49:55  -6.50  -5.05  -612.248411    2      1      
iter:  17  04:51:54  -6.28  -5.16  -612.248421    2      1      
iter:  18  04:53:51  -7.05  -5.31  -612.248493    2      1      
iter:  19  04:55:50  -7.16  -5.44  -612.248415    2      1      
iter:  20  04:57:40  -7.68  -5.61  -612.248451    2      1      

Converged after 20 iterations.

Dipole moment: (-53.287310, -25.417288, -0.283763) |e|*Ang

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

Kinetic:       +666.426069
Potential:     -818.002893
External:        +0.000000
XC:            -491.561382
Entropy (-ST):   -0.417108
Local:          +31.098309
--------------------------
Free energy:   -612.457004
Extrapolated:  -612.248451

Fermi level: -6.96755

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.24061    0.20862
  0   296     -7.19849    0.20215
  0   297     -6.87193    0.06170
  0   298     -6.81767    0.04058

  1   295     -7.24334    0.41794
  1   296     -7.23675    0.41625
  1   297     -6.88210    0.13266
  1   298     -6.84463    0.10059



Forces in eV/Ang:
  0 O    -0.00000    0.00431    2.11844
  1 Ti    0.00000   -0.04394   -3.31091
  2 Ti    0.00000   -0.00273    3.10860
  3 O    -2.41028    0.00188   -0.98283
  4 O     2.41028    0.00188   -0.98283
  5 O     0.00000   -0.00420    1.12481
  6 O    -0.00000    0.00501   -1.71365
  7 Ti    0.00000   -0.00208    2.10876
  8 Ti   -0.00000    0.02754   -0.89560
  9 O    -0.77244    0.06625    0.05371
 10 O     0.77244    0.06625    0.05371
 11 O     0.00000   -0.01302   -1.06927
 12 O    -0.00000    0.01518    0.01622
 13 Ti    0.00000   -0.06392   -0.04281
 14 Ti    0.00000   -0.02544   -0.00711
 15 O     0.01433    0.00451    0.01483
 16 O    -0.01433    0.00451    0.01483
 17 O    -0.00000    0.12209    0.05992
 18 O     0.00000   -0.00875    0.02878
 19 Ti   -0.00000    0.06550    0.03542
 20 Ir    0.00000   -0.36691   -0.04918
 21 O    -0.04774    0.03070    0.00322
 22 O     0.04774    0.03070    0.00322
 23 O    -0.00000    0.04979   -0.04283
 24 O     0.00000   -0.00939    2.10772
 25 Ti   -0.00000    0.02282   -3.32046
 26 Ti   -0.00000    0.00302    3.10618
 27 O    -2.40784   -0.00047   -0.98130
 28 O     2.40784   -0.00047   -0.98130
 29 O     0.00000   -0.01631    1.02799
 30 O     0.00000   -0.00639   -1.71112
 31 Ti   -0.00000    0.02473    2.13755
 32 Ti   -0.00000    0.09497   -1.08356
 33 O    -0.83056   -0.04479    0.09522
 34 O     0.83056   -0.04479    0.09522
 35 O     0.00000   -0.02235   -1.05082
 36 O     0.00000   -0.02536    0.02652
 37 Ti   -0.00000    0.01227   -0.02315
 38 Ti   -0.00000    0.01514    0.00311
 39 O     0.00824    0.00808    0.00423
 40 O    -0.00824    0.00808    0.00423
 41 O     0.00000   -0.02766    0.04108
 42 O    -0.00000    0.01195    0.04423
 43 Ti    0.00000   -0.07993    0.04678
 44 Ti    0.00000   -0.27773    0.26980
 45 O    -0.09976    0.00659    0.04127
 46 O     0.09976    0.00659    0.04127
 47 O     0.00000    0.00007    0.02955
 48 O    -0.00000    0.00406    2.10409
 49 Ti   -0.00000    0.02219   -3.27519
 50 Ti   -0.00000    0.00008    3.10840
 51 O    -2.41153   -0.00152   -0.98290
 52 O     2.41153   -0.00152   -0.98290
 53 O    -0.00000    0.01580    0.95967
 54 O    -0.00000    0.00264   -1.70953
 55 Ti    0.00000   -0.01966    2.13096
 56 Ti    0.00000   -0.12917   -0.96896
 57 O    -0.79383   -0.03803    0.05571
 58 O     0.79383   -0.03803    0.05571
 59 O    -0.00000    0.05104   -1.03510
 60 O    -0.00000    0.00937    0.02468
 61 Ti   -0.00000    0.00664   -0.00829
 62 Ti   -0.00000    0.01668   -0.01138
 63 O     0.00083   -0.01300    0.01405
 64 O    -0.00083   -0.01300    0.01405
 65 O     0.00000   -0.01607    0.02982
 66 O     0.00000   -0.00638    0.00187
 67 Ti   -0.00000    0.04155   -0.03612
 68 Ti   -0.00000    0.09763   -0.01811
 69 O    -0.04034   -0.04630    0.08482
 70 O     0.04034   -0.04630    0.08482
 71 O     0.00000   -0.02358    0.01956
 72 N     0.00000   -0.49664    0.15229
 73 N    -0.00000    0.34574   -0.12230
 74 O    -0.00000    0.53640   -0.39390

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          OTi   O   TiO           
            O   N 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    1.893291   24.587405    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.438377   23.580649    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.338610   23.638028    ( 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  05:01:34  -2.29   +inf  -612.255413    3      1      
iter:   2  05:03:31  -3.10  -3.68  -612.264585    3      1      
iter:   3  05:05:32  -3.58  -3.64  -612.260864    2      1      
iter:   4  05:07:33  -3.92  -3.75  -612.261276    2      1      
iter:   5  05:09:34  -3.84  -3.76  -612.257459    3      1      
iter:   6  05:11:34  -3.91  -4.08  -612.257722    3      1      
iter:   7  05:13:36  -4.51  -4.06  -612.257454    2      1      
iter:   8  05:15:35  -4.48  -4.12  -612.258887    2      1      
iter:   9  05:17:32  -4.84  -4.28  -612.257885    2      1      
iter:  10  05:19:30  -4.99  -4.30  -612.258438    2      1      
iter:  11  05:21:28  -5.06  -4.50  -612.258750    2      1      
iter:  12  05:23:25  -5.16  -4.53  -612.259134    2      1      
iter:  13  05:25:15  -5.68  -4.52  -612.258485    2      1      
iter:  14  05:26:54  -5.74  -4.61  -612.258719    2      1      
iter:  15  05:28:34  -5.53  -4.68  -612.258441    2      1      
iter:  16  05:30:25  -6.20  -4.78  -612.258403    2      1      
iter:  17  05:32:26  -6.28  -4.97  -612.258389    2      1      
iter:  18  05:34:27  -6.14  -5.07  -612.258378    2      1      
iter:  19  05:36:27  -6.76  -5.19  -612.258540    2      1      
iter:  20  05:38:28  -7.19  -5.34  -612.258482    2      1      
iter:  21  05:40:35  -7.00  -5.42  -612.258500    2      1      
iter:  22  05:42:42  -7.07  -5.47  -612.258430    2      1      
iter:  23  05:44:50  -7.59  -5.64  -612.258456    2      1      

Converged after 23 iterations.

Dipole moment: (-53.287300, -25.428102, -0.283854) |e|*Ang

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

Kinetic:       +666.543339
Potential:     -818.130312
External:        +0.000000
XC:            -491.558576
Entropy (-ST):   -0.417504
Local:          +31.095845
--------------------------
Free energy:   -612.467208
Extrapolated:  -612.258456

Fermi level: -6.96754

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.24103    0.20868
  0   296     -7.19859    0.20216
  0   297     -6.87244    0.06193
  0   298     -6.81757    0.04055

  1   295     -7.24339    0.41795
  1   296     -7.23695    0.41630
  1   297     -6.88256    0.13309
  1   298     -6.84453    0.10052



Forces in eV/Ang:
  0 O    -0.00000    0.00431    2.11872
  1 Ti    0.00000   -0.04410   -3.31178
  2 Ti    0.00000   -0.00273    3.10826
  3 O    -2.41034    0.00188   -0.98279
  4 O     2.41034    0.00188   -0.98279
  5 O     0.00000   -0.00417    1.12579
  6 O    -0.00000    0.00500   -1.71337
  7 Ti    0.00000   -0.00219    2.10846
  8 Ti   -0.00000    0.02760   -0.89822
  9 O    -0.77273    0.06639    0.05390
 10 O     0.77273    0.06639    0.05390
 11 O     0.00000   -0.01303   -1.06926
 12 O    -0.00000    0.01549    0.02149
 13 Ti    0.00000   -0.07520   -0.04619
 14 Ti    0.00000   -0.02548   -0.00589
 15 O     0.01581    0.00544    0.01479
 16 O    -0.01581    0.00544    0.01479
 17 O    -0.00000    0.11893    0.08057
 18 O     0.00000   -0.00942    0.02649
 19 Ti   -0.00000    0.06563    0.03785
 20 Ir    0.00000   -0.35189   -0.08760
 21 O    -0.05426    0.04710    0.01190
 22 O     0.05426    0.04710    0.01190
 23 O    -0.00000    0.04831   -0.04419
 24 O     0.00000   -0.00942    2.10793
 25 Ti   -0.00000    0.02296   -3.32136
 26 Ti   -0.00000    0.00303    3.10584
 27 O    -2.40790   -0.00048   -0.98127
 28 O     2.40790   -0.00048   -0.98127
 29 O     0.00000   -0.01636    1.02861
 30 O     0.00000   -0.00639   -1.71083
 31 Ti   -0.00000    0.02484    2.13727
 32 Ti   -0.00000    0.09500   -1.08500
 33 O    -0.83082   -0.04491    0.09538
 34 O     0.83082   -0.04491    0.09538
 35 O     0.00000   -0.02242   -1.05107
 36 O     0.00000   -0.02718    0.02828
 37 Ti   -0.00000    0.02395   -0.02852
 38 Ti   -0.00000    0.01644    0.00519
 39 O     0.00973    0.00724    0.00422
 40 O    -0.00973    0.00724    0.00422
 41 O     0.00000   -0.02989    0.03816
 42 O    -0.00000    0.01093    0.04151
 43 Ti    0.00000   -0.07876    0.05191
 44 Ti    0.00000   -0.27102    0.19552
 45 O    -0.10608   -0.02500    0.05248
 46 O     0.10608   -0.02500    0.05248
 47 O     0.00000   -0.00235    0.02861
 48 O    -0.00000    0.00409    2.10430
 49 Ti   -0.00000    0.02220   -3.27594
 50 Ti   -0.00000    0.00007    3.10805
 51 O    -2.41160   -0.00152   -0.98286
 52 O     2.41160   -0.00152   -0.98286
 53 O    -0.00000    0.01586    0.96025
 54 O    -0.00000    0.00265   -1.70923
 55 Ti    0.00000   -0.01966    2.13076
 56 Ti    0.00000   -0.12930   -0.97060
 57 O    -0.79414   -0.03800    0.05590
 58 O     0.79414   -0.03800    0.05590
 59 O    -0.00000    0.05110   -1.03536
 60 O    -0.00000    0.01159    0.02568
 61 Ti   -0.00000    0.00701   -0.00494
 62 Ti   -0.00000    0.01527   -0.00927
 63 O     0.00089   -0.01305    0.01378
 64 O    -0.00089   -0.01305    0.01378
 65 O     0.00000   -0.01424    0.02587
 66 O     0.00000   -0.00508   -0.00055
 67 Ti   -0.00000    0.04079   -0.03552
 68 Ti   -0.00000    0.08091   -0.01209
 69 O    -0.03461   -0.03442    0.07835
 70 O     0.03461   -0.03442    0.07835
 71 O     0.00000   -0.01987    0.01981
 72 N     0.00000   -0.42245    0.17975
 73 N    -0.00000    0.36776   -0.23114
 74 O    -0.00000    0.49070   -0.27526

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          OTi   O   TiO           
            O   N 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    1.871613   24.621021    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.427989   23.609941    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.343115   23.636316    ( 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  05:52:10  -2.27   +inf  -612.254700    3      1      
iter:   2  05:53:55  -3.06  -3.55  -612.280360    3      1      
iter:   3  05:55:55  -3.52  -3.47  -612.268784    3      1      
iter:   4  05:58:05  -3.85  -3.71  -612.268447    2      1      
iter:   5  06:00:16  -4.08  -3.73  -612.277930    3      1      
iter:   6  06:02:27  -3.37  -3.52  -612.271387    3      1      
iter:   7  06:04:39  -3.99  -3.68  -612.265461    3      1      
iter:   8  06:06:49  -4.35  -3.92  -612.265622    2      1      
iter:   9  06:09:01  -4.42  -3.91  -612.263461    2      1      
iter:  10  06:11:08  -4.17  -3.80  -612.263180    3      1      
iter:  11  06:13:14  -3.74  -3.64  -612.262745    3      1      
iter:  12  06:15:22  -3.89  -4.01  -612.266400    3      1      
iter:  13  06:17:29  -4.41  -4.03  -612.264626    3      1      
iter:  14  06:19:22  -4.74  -4.26  -612.264330    3      1      
iter:  15  06:21:07  -4.94  -4.22  -612.264075    2      1      
iter:  16  06:22:52  -4.98  -4.38  -612.264191    2      1      
iter:  17  06:24:37  -5.73  -4.55  -612.264012    2      1      
iter:  18  06:26:22  -5.79  -4.58  -612.265245    2      1      
iter:  19  06:28:08  -6.04  -4.64  -612.264500    2      1      
iter:  20  06:29:53  -6.58  -4.74  -612.264762    2      1      
iter:  21  06:31:38  -6.49  -4.88  -612.264569    2      1      
iter:  22  06:33:23  -7.03  -5.13  -612.264555    2      1      
iter:  23  06:35:23  -7.21  -5.12  -612.264518    2      1      
iter:  24  06:37:35  -6.90  -5.19  -612.264443    2      1      
iter:  25  06:39:47  -7.08  -5.34  -612.264537    2      1      
iter:  26  06:41:58  -7.37  -5.39  -612.264475    2      1      
iter:  27  06:44:10  -7.78  -5.64  -612.264527    2      1      

Converged after 27 iterations.

Dipole moment: (-53.287298, -25.435175, -0.286103) |e|*Ang

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

Kinetic:       +666.548799
Potential:     -818.170273
External:        +0.000000
XC:            -491.529272
Entropy (-ST):   -0.417799
Local:          +31.095119
--------------------------
Free energy:   -612.473426
Extrapolated:  -612.264527

Fermi level: -6.96940

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.24327    0.20873
  0   296     -7.20065    0.20220
  0   297     -6.87476    0.06213
  0   298     -6.81933    0.04051

  1   295     -7.24542    0.41799
  1   296     -7.23907    0.41637
  1   297     -6.88486    0.13351
  1   298     -6.84628    0.10043



Forces in eV/Ang:
  0 O    -0.00000    0.00432    2.11937
  1 Ti    0.00000   -0.04424   -3.31275
  2 Ti    0.00000   -0.00273    3.10801
  3 O    -2.41034    0.00188   -0.98273
  4 O     2.41034    0.00188   -0.98273
  5 O     0.00000   -0.00413    1.12673
  6 O    -0.00000    0.00500   -1.71325
  7 Ti    0.00000   -0.00230    2.10844
  8 Ti   -0.00000    0.02761   -0.90060
  9 O    -0.77308    0.06656    0.05411
 10 O     0.77308    0.06656    0.05411
 11 O     0.00000   -0.01304   -1.06931
 12 O    -0.00000    0.01570    0.02671
 13 Ti    0.00000   -0.08612   -0.04965
 14 Ti    0.00000   -0.02551   -0.00483
 15 O     0.01737    0.00629    0.01463
 16 O    -0.01737    0.00629    0.01463
 17 O    -0.00000    0.11434    0.10037
 18 O     0.00000   -0.00991    0.02421
 19 Ti   -0.00000    0.06662    0.04177
 20 Ir    0.00000   -0.33399   -0.13112
 21 O    -0.06190    0.06418    0.02209
 22 O     0.06190    0.06418    0.02209
 23 O    -0.00000    0.04717   -0.04639
 24 O     0.00000   -0.00943    2.10856
 25 Ti   -0.00000    0.02308   -3.32237
 26 Ti   -0.00000    0.00303    3.10558
 27 O    -2.40791   -0.00048   -0.98120
 28 O     2.40791   -0.00048   -0.98120
 29 O     0.00000   -0.01642    1.02921
 30 O     0.00000   -0.00640   -1.71070
 31 Ti   -0.00000    0.02494    2.13724
 32 Ti   -0.00000    0.09502   -1.08624
 33 O    -0.83113   -0.04505    0.09553
 34 O     0.83113   -0.04505    0.09553
 35 O     0.00000   -0.02248   -1.05135
 36 O     0.00000   -0.02903    0.03020
 37 Ti   -0.00000    0.03527   -0.03416
 38 Ti   -0.00000    0.01763    0.00710
 39 O     0.01125    0.00644    0.00414
 40 O    -0.01125    0.00644    0.00414
 41 O     0.00000   -0.03212    0.03540
 42 O    -0.00000    0.00990    0.03908
 43 Ti    0.00000   -0.07845    0.05703
 44 Ti    0.00000   -0.26222    0.15589
 45 O    -0.11235   -0.05291    0.06241
 46 O     0.11235   -0.05291    0.06241
 47 O     0.00000   -0.00409    0.02696
 48 O    -0.00000    0.00411    2.10490
 49 Ti   -0.00000    0.02221   -3.27683
 50 Ti   -0.00000    0.00007    3.10780
 51 O    -2.41161   -0.00152   -0.98280
 52 O     2.41161   -0.00152   -0.98280
 53 O    -0.00000    0.01593    0.96081
 54 O    -0.00000    0.00267   -1.70911
 55 Ti    0.00000   -0.01965    2.13084
 56 Ti    0.00000   -0.12939   -0.97195
 57 O    -0.79449   -0.03797    0.05610
 58 O     0.79449   -0.03797    0.05610
 59 O    -0.00000    0.05118   -1.03562
 60 O    -0.00000    0.01382    0.02678
 61 Ti   -0.00000    0.00764   -0.00241
 62 Ti   -0.00000    0.01390   -0.00752
 63 O     0.00102   -0.01304    0.01333
 64 O    -0.00102   -0.01304    0.01333
 65 O     0.00000   -0.01223    0.02227
 66 O     0.00000   -0.00392   -0.00292
 67 Ti   -0.00000    0.03977   -0.03377
 68 Ti   -0.00000    0.06622   -0.00491
 69 O    -0.03014   -0.02452    0.07211
 70 O     0.03014   -0.02452    0.07211
 71 O     0.00000   -0.01683    0.01964
 72 N     0.00000   -0.31541    0.23737
 73 N    -0.00000    0.31199   -0.33027
 74 O    -0.00000    0.45537   -0.19304

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          OTi   O   TiO           
            O   N 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    1.865987   24.635550    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.427246   23.622394    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.344291   23.636204    ( 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  06:49:05  -3.04   +inf  -612.253800    3      1      
iter:   2  06:51:11  -3.74  -3.56  -612.286689    3      1      
iter:   3  06:53:19  -4.18  -3.50  -612.269520    3      1      
iter:   4  06:55:27  -4.53  -3.93  -612.267567    3      1      
iter:   5  06:57:34  -4.63  -4.07  -612.274973    2      1      
iter:   6  06:59:42  -4.29  -3.80  -612.261596    3      1      
iter:   7  07:01:49  -4.87  -4.00  -612.263405    2      1      
iter:   8  07:03:58  -4.67  -4.10  -612.266866    2      1      
iter:   9  07:05:45  -5.22  -4.20  -612.266096    2      1      
iter:  10  07:07:31  -5.57  -4.21  -612.266139    2      1      
iter:  11  07:09:17  -4.92  -4.22  -612.266356    3      1      
iter:  12  07:11:02  -4.97  -4.57  -612.265850    2      1      
iter:  13  07:12:47  -5.71  -4.59  -612.265902    2      1      
iter:  14  07:14:32  -5.93  -4.66  -612.266224    2      1      
iter:  15  07:16:18  -5.87  -4.76  -612.265796    2      1      
iter:  16  07:18:03  -6.02  -4.79  -612.266428    2      1      
iter:  17  07:19:50  -6.04  -4.81  -612.265997    2      1      
iter:  18  07:22:00  -6.61  -5.07  -612.266092    2      1      
iter:  19  07:24:11  -6.58  -5.22  -612.266055    2      1      
iter:  20  07:26:23  -7.08  -5.27  -612.266010    2      1      
iter:  21  07:28:34  -7.18  -5.38  -612.265976    2      1      
iter:  22  07:30:45  -7.02  -5.52  -612.266020    2      1      
iter:  23  07:32:57  -7.85  -5.55  -612.266008    2      1      

Converged after 23 iterations.

Dipole moment: (-53.287287, -25.434610, -0.287462) |e|*Ang

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

Kinetic:       +666.474706
Potential:     -818.125535
External:        +0.000000
XC:            -491.502176
Entropy (-ST):   -0.417941
Local:          +31.095966
--------------------------
Free energy:   -612.474979
Extrapolated:  -612.266008

Fermi level: -6.97072

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.24481    0.20876
  0   296     -7.20195    0.20220
  0   297     -6.87626    0.06222
  0   298     -6.82062    0.04051

  1   295     -7.24670    0.41799
  1   296     -7.24044    0.41638
  1   297     -6.88637    0.13369
  1   298     -6.84757    0.10041



Forces in eV/Ang:
  0 O    -0.00000    0.00432    2.11924
  1 Ti    0.00000   -0.04430   -3.31274
  2 Ti    0.00000   -0.00273    3.10776
  3 O    -2.41056    0.00189   -0.98260
  4 O     2.41056    0.00189   -0.98260
  5 O     0.00000   -0.00412    1.12758
  6 O    -0.00000    0.00500   -1.71280
  7 Ti    0.00000   -0.00232    2.10854
  8 Ti   -0.00000    0.02762   -0.90170
  9 O    -0.77311    0.06662    0.05445
 10 O     0.77311    0.06662    0.05445
 11 O     0.00000   -0.01304   -1.06886
 12 O    -0.00000    0.01582    0.02916
 13 Ti    0.00000   -0.09000   -0.05112
 14 Ti    0.00000   -0.02547   -0.00467
 15 O     0.01792    0.00659    0.01480
 16 O    -0.01792    0.00659    0.01480
 17 O    -0.00000    0.11085    0.10829
 18 O     0.00000   -0.00999    0.02332
 19 Ti   -0.00000    0.06712    0.04342
 20 Ir    0.00000   -0.32137   -0.14724
 21 O    -0.06550    0.07119    0.02692
 22 O     0.06550    0.07119    0.02692
 23 O    -0.00000    0.04672   -0.04821
 24 O     0.00000   -0.00945    2.10836
 25 Ti   -0.00000    0.02313   -3.32237
 26 Ti   -0.00000    0.00303    3.10532
 27 O    -2.40812   -0.00048   -0.98107
 28 O     2.40812   -0.00048   -0.98107
 29 O     0.00000   -0.01644    1.02992
 30 O     0.00000   -0.00640   -1.71025
 31 Ti   -0.00000    0.02496    2.13735
 32 Ti   -0.00000    0.09500   -1.08694
 33 O    -0.83116   -0.04509    0.09588
 34 O     0.83116   -0.04509    0.09588
 35 O     0.00000   -0.02251   -1.05099
 36 O     0.00000   -0.02970    0.03132
 37 Ti   -0.00000    0.03953   -0.03640
 38 Ti   -0.00000    0.01806    0.00770
 39 O     0.01183    0.00614    0.00431
 40 O    -0.01183    0.00614    0.00431
 41 O     0.00000   -0.03288    0.03474
 42 O    -0.00000    0.00953    0.03799
 43 Ti    0.00000   -0.07878    0.05891
 44 Ti    0.00000   -0.26188    0.15872
 45 O    -0.11519   -0.06216    0.06607
 46 O     0.11519   -0.06216    0.06607
 47 O     0.00000   -0.00435    0.02608
 48 O    -0.00000    0.00412    2.10472
 49 Ti   -0.00000    0.02221   -3.27677
 50 Ti   -0.00000    0.00007    3.10754
 51 O    -2.41184   -0.00152   -0.98267
 52 O     2.41184   -0.00152   -0.98267
 53 O    -0.00000    0.01596    0.96148
 54 O    -0.00000    0.00267   -1.70865
 55 Ti    0.00000   -0.01965    2.13099
 56 Ti    0.00000   -0.12940   -0.97266
 57 O    -0.79454   -0.03797    0.05646
 58 O     0.79454   -0.03797    0.05646
 59 O    -0.00000    0.05120   -1.03526
 60 O    -0.00000    0.01447    0.02751
 61 Ti   -0.00000    0.00774   -0.00174
 62 Ti   -0.00000    0.01335   -0.00713
 63 O     0.00106   -0.01302    0.01340
 64 O    -0.00106   -0.01302    0.01340
 65 O     0.00000   -0.01157    0.02128
 66 O     0.00000   -0.00355   -0.00382
 67 Ti   -0.00000    0.03968   -0.03314
 68 Ti   -0.00000    0.06174   -0.00278
 69 O    -0.02916   -0.02201    0.07021
 70 O     0.02916   -0.02201    0.07021
 71 O     0.00000   -0.01614    0.01878
 72 N     0.00000   -0.35355    0.19425
 73 N    -0.00000    0.27986   -0.30368
 74 O    -0.00000    0.45333   -0.19007

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          OTi   O   TiO           
            O   N 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    1.869010   24.643725    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.432297   23.629671    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.345281   23.636653    ( 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  07:37:48  -3.42   +inf  -612.257116    3      1      
iter:   2  07:39:56  -4.08  -3.68  -612.281078    3      1      
iter:   3  07:42:03  -4.53  -3.62  -612.268542    3      1      
iter:   4  07:44:10  -4.89  -4.06  -612.267206    3      1      
iter:   5  07:46:18  -4.95  -4.22  -612.270255    3      1      
iter:   6  07:48:15  -4.49  -4.11  -612.263295    3      1      
iter:   7  07:49:59  -5.35  -4.15  -612.265915    3      1      
iter:   8  07:51:44  -4.51  -4.48  -612.266859    3      1      
iter:   9  07:53:45  -5.21  -4.15  -612.266178    3      1      
iter:  10  07:55:56  -5.32  -4.43  -612.266468    2      1      
iter:  11  07:58:07  -5.20  -4.57  -612.266034    2      1      
iter:  12  08:00:18  -5.14  -4.68  -612.266216    2      1      
iter:  13  08:02:29  -5.95  -4.88  -612.266217    2      1      
iter:  14  08:04:40  -5.96  -4.92  -612.266335    2      1      
iter:  15  08:06:51  -5.96  -4.91  -612.266277    2      1      
iter:  16  08:09:01  -6.69  -4.83  -612.266299    2      1      
iter:  17  08:11:12  -6.07  -4.97  -612.266473    2      1      
iter:  18  08:13:17  -6.45  -5.09  -612.266281    2      1      
iter:  19  08:15:25  -6.72  -5.15  -612.266405    2      1      
iter:  20  08:17:34  -6.95  -5.21  -612.266286    2      1      
iter:  21  08:19:41  -7.23  -5.31  -612.266307    2      1      
iter:  22  08:21:26  -7.23  -5.45  -612.266315    2      1      
iter:  23  08:23:12  -7.90  -5.52  -612.266343    2      1      

Converged after 23 iterations.

Dipole moment: (-53.287311, -25.429434, -0.289174) |e|*Ang

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

Kinetic:       +666.383744
Potential:     -818.056700
External:        +0.000000
XC:            -491.479313
Entropy (-ST):   -0.417863
Local:          +31.094857
--------------------------
Free energy:   -612.475275
Extrapolated:  -612.266343

Fermi level: -6.97221

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.24654    0.20878
  0   296     -7.20355    0.20222
  0   297     -6.87780    0.06224
  0   298     -6.82206    0.04049

  1   295     -7.24829    0.41801
  1   296     -7.24208    0.41642
  1   297     -6.88794    0.13376
  1   298     -6.84901    0.10036



Forces in eV/Ang:
  0 O    -0.00000    0.00432    2.11974
  1 Ti    0.00000   -0.04433   -3.31299
  2 Ti    0.00000   -0.00273    3.10778
  3 O    -2.41058    0.00189   -0.98248
  4 O     2.41058    0.00189   -0.98248
  5 O     0.00000   -0.00411    1.12778
  6 O    -0.00000    0.00500   -1.71276
  7 Ti    0.00000   -0.00235    2.10834
  8 Ti   -0.00000    0.02762   -0.90250
  9 O    -0.77323    0.06666    0.05441
 10 O     0.77323    0.06666    0.05441
 11 O     0.00000   -0.01304   -1.06894
 12 O    -0.00000    0.01583    0.03018
 13 Ti    0.00000   -0.09172   -0.05190
 14 Ti    0.00000   -0.02551   -0.00434
 15 O     0.01826    0.00673    0.01475
 16 O    -0.01826    0.00673    0.01475
 17 O    -0.00000    0.10716    0.11117
 18 O     0.00000   -0.01010    0.02266
 19 Ti   -0.00000    0.06749    0.04496
 20 Ir    0.00000   -0.30852   -0.15079
 21 O    -0.06870    0.07620    0.03142
 22 O     0.06870    0.07620    0.03142
 23 O    -0.00000    0.04703   -0.04934
 24 O     0.00000   -0.00945    2.10886
 25 Ti   -0.00000    0.02316   -3.32263
 26 Ti   -0.00000    0.00303    3.10534
 27 O    -2.40815   -0.00048   -0.98096
 28 O     2.40815   -0.00048   -0.98096
 29 O     0.00000   -0.01645    1.03007
 30 O     0.00000   -0.00641   -1.71021
 31 Ti   -0.00000    0.02498    2.13714
 32 Ti   -0.00000    0.09501   -1.08760
 33 O    -0.83128   -0.04512    0.09582
 34 O     0.83128   -0.04512    0.09582
 35 O     0.00000   -0.02252   -1.05114
 36 O     0.00000   -0.03015    0.03191
 37 Ti   -0.00000    0.04169   -0.03754
 38 Ti   -0.00000    0.01821    0.00821
 39 O     0.01225    0.00596    0.00426
 40 O    -0.01225    0.00596    0.00426
 41 O     0.00000   -0.03314    0.03477
 42 O    -0.00000    0.00953    0.03734
 43 Ti    0.00000   -0.07938    0.06007
 44 Ti    0.00000   -0.26176    0.17332
 45 O    -0.11785   -0.06455    0.06774
 46 O     0.11785   -0.06455    0.06774
 47 O     0.00000   -0.00459    0.02540
 48 O    -0.00000    0.00413    2.10522
 49 Ti   -0.00000    0.02221   -3.27700
 50 Ti   -0.00000    0.00007    3.10756
 51 O    -2.41186   -0.00152   -0.98256
 52 O     2.41186   -0.00152   -0.98256
 53 O    -0.00000    0.01598    0.96160
 54 O    -0.00000    0.00268   -1.70862
 55 Ti    0.00000   -0.01964    2.13079
 56 Ti    0.00000   -0.12943   -0.97327
 57 O    -0.79466   -0.03797    0.05640
 58 O     0.79466   -0.03797    0.05640
 59 O    -0.00000    0.05122   -1.03538
 60 O    -0.00000    0.01482    0.02773
 61 Ti   -0.00000    0.00778   -0.00153
 62 Ti   -0.00000    0.01317   -0.00689
 63 O     0.00121   -0.01298    0.01334
 64 O    -0.00121   -0.01298    0.01334
 65 O     0.00000   -0.01125    0.02130
 66 O     0.00000   -0.00345   -0.00429
 67 Ti   -0.00000    0.03977   -0.03283
 68 Ti   -0.00000    0.05991   -0.00130
 69 O    -0.02977   -0.02226    0.06863
 70 O     0.02977   -0.02226    0.06863
 71 O     0.00000   -0.01602    0.01777
 72 N     0.00000   -0.34414    0.22659
 73 N    -0.00000    0.32189   -0.29266
 74 O    -0.00000    0.45414   -0.20473

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          O     O   TiO           
           Ti   N 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    1.863094   24.673900    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.435345   23.655843    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.349129   23.637040    ( 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  08:27:57  -2.42   +inf  -612.249204    3      1      
iter:   2  08:30:07  -3.11  -3.27  -612.314543    3      1      
iter:   3  08:32:18  -3.57  -3.23  -612.281145    3      1      
iter:   4  08:34:28  -3.91  -3.58  -612.276798    3      1      
iter:   5  08:36:41  -4.02  -3.69  -612.321324    3      1      
iter:   6  08:38:52  -3.36  -3.21  -612.286625    3      1      
iter:   7  08:41:03  -3.88  -3.53  -612.270575    3      1      
iter:   8  08:43:14  -3.67  -3.93  -612.265808    3      1      
iter:   9  08:45:21  -4.06  -3.63  -612.256211    3      1      
iter:  10  08:47:28  -4.14  -3.51  -612.270750    3      1      
iter:  11  08:49:35  -4.06  -4.17  -612.269907    2      1      
iter:  12  08:51:44  -4.91  -4.27  -612.269627    2      1      
iter:  13  08:53:51  -5.25  -4.32  -612.270888    2      1      
iter:  14  08:55:56  -4.89  -4.48  -612.270804    2      1      
iter:  15  08:57:41  -5.36  -4.45  -612.270189    2      1      
iter:  16  08:59:26  -6.19  -4.76  -612.270268    2      1      
iter:  17  09:01:24  -5.97  -4.84  -612.270004    2      1      
iter:  18  09:03:36  -6.71  -4.92  -612.270188    2      1      
iter:  19  09:05:48  -6.41  -5.00  -612.270058    2      1      
iter:  20  09:07:59  -7.24  -5.04  -612.270143    2      1      
iter:  21  09:10:11  -6.31  -5.13  -612.270120    2      1      
iter:  22  09:12:22  -6.76  -5.26  -612.270153    2      1      
iter:  23  09:14:33  -6.92  -5.45  -612.270140    2      1      
iter:  24  09:16:45  -7.48  -5.50  -612.270137    2      1      

Converged after 24 iterations.

Dipole moment: (-53.287308, -25.424243, -0.293256) |e|*Ang

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

Kinetic:       +666.184320
Potential:     -817.922757
External:        +0.000000
XC:            -491.411834
Entropy (-ST):   -0.418144
Local:          +31.089206
--------------------------
Free energy:   -612.479209
Extrapolated:  -612.270137

Fermi level: -6.97596

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.25074    0.20884
  0   296     -7.20731    0.20222
  0   297     -6.88189    0.06239
  0   298     -6.82576    0.04047

  1   295     -7.25201    0.41800
  1   296     -7.24598    0.41646
  1   297     -6.89207    0.13412
  1   298     -6.85270    0.10033



Forces in eV/Ang:
  0 O    -0.00000    0.00433    2.12027
  1 Ti    0.00000   -0.04445   -3.31349
  2 Ti    0.00000   -0.00273    3.10724
  3 O    -2.41053    0.00189   -0.98249
  4 O     2.41053    0.00189   -0.98249
  5 O     0.00000   -0.00408    1.12876
  6 O    -0.00000    0.00500   -1.71238
  7 Ti    0.00000   -0.00244    2.10808
  8 Ti   -0.00000    0.02761   -0.90475
  9 O    -0.77349    0.06677    0.05457
 10 O     0.77349    0.06677    0.05457
 11 O     0.00000   -0.01304   -1.06858
 12 O    -0.00000    0.01602    0.03463
 13 Ti    0.00000   -0.09912   -0.05479
 14 Ti    0.00000   -0.02556   -0.00353
 15 O     0.01933    0.00729    0.01484
 16 O    -0.01933    0.00729    0.01484
 17 O    -0.00000    0.09946    0.12421
 18 O     0.00000   -0.01052    0.02101
 19 Ti   -0.00000    0.06886    0.04965
 20 Ir    0.00000   -0.28082   -0.18285
 21 O    -0.07638    0.09061    0.04345
 22 O     0.07638    0.09061    0.04345
 23 O    -0.00000    0.04694   -0.05293
 24 O     0.00000   -0.00946    2.10936
 25 Ti   -0.00000    0.02326   -3.32317
 26 Ti   -0.00000    0.00304    3.10480
 27 O    -2.40809   -0.00048   -0.98096
 28 O     2.40809   -0.00048   -0.98096
 29 O     0.00000   -0.01648    1.03083
 30 O     0.00000   -0.00641   -1.70983
 31 Ti   -0.00000    0.02508    2.13687
 32 Ti   -0.00000    0.09502   -1.08912
 33 O    -0.83151   -0.04518    0.09595
 34 O     0.83151   -0.04518    0.09595
 35 O     0.00000   -0.02257   -1.05098
 36 O     0.00000   -0.03160    0.03397
 37 Ti   -0.00000    0.04983   -0.04212
 38 Ti   -0.00000    0.01899    0.00977
 39 O     0.01342    0.00538    0.00431
 40 O    -0.01342    0.00538    0.00431
 41 O     0.00000   -0.03445    0.03392
 42 O    -0.00000    0.00913    0.03536
 43 Ti    0.00000   -0.08060    0.06459
 44 Ti    0.00000   -0.25730    0.19319
 45 O    -0.12435   -0.07980    0.07528
 46 O     0.12435   -0.07980    0.07528
 47 O     0.00000   -0.00533    0.02402
 48 O    -0.00000    0.00414    2.10571
 49 Ti   -0.00000    0.02221   -3.27742
 50 Ti   -0.00000    0.00006    3.10703
 51 O    -2.41181   -0.00152   -0.98257
 52 O     2.41181   -0.00152   -0.98257
 53 O    -0.00000    0.01602    0.96229
 54 O    -0.00000    0.00268   -1.70824
 55 Ti    0.00000   -0.01965    2.13058
 56 Ti    0.00000   -0.12949   -0.97472
 57 O    -0.79493   -0.03797    0.05654
 58 O     0.79493   -0.03797    0.05654
 59 O    -0.00000    0.05127   -1.03522
 60 O    -0.00000    0.01620    0.02894
 61 Ti   -0.00000    0.00819   -0.00024
 62 Ti   -0.00000    0.01225   -0.00582
 63 O     0.00141   -0.01293    0.01324
 64 O    -0.00141   -0.01293    0.01324
 65 O     0.00000   -0.00986    0.01980
 66 O     0.00000   -0.00283   -0.00593
 67 Ti   -0.00000    0.03930   -0.03038
 68 Ti   -0.00000    0.05143    0.00472
 69 O    -0.02937   -0.01894    0.06481
 70 O     0.02937   -0.01894    0.06481
 71 O     0.00000   -0.01493    0.01659
 72 N     0.00000   -0.34122    0.16749
 73 N    -0.00000    0.29307   -0.24446
 74 O    -0.00000    0.45223   -0.21121

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          O     O   TiO           
           Ti   N 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    1.856661   24.691750    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.434838   23.671083    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.351450   23.636836    ( 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  09:27:32  -2.86   +inf  -612.258803    3      1      
iter:   2  09:29:39  -3.55  -3.53  -612.292938    3      1      
iter:   3  09:31:44  -3.97  -3.47  -612.275388    3      1      
iter:   4  09:33:29  -4.30  -3.87  -612.273783    3      1      
iter:   5  09:35:15  -4.38  -3.97  -612.285457    2      1      
iter:   6  09:37:12  -3.98  -3.64  -612.268660    3      1      
iter:   7  09:39:23  -4.42  -4.06  -612.269104    2      1      
iter:   8  09:41:35  -4.66  -4.03  -612.271470    2      1      
iter:   9  09:43:46  -5.05  -4.11  -612.271116    2      1      
iter:  10  09:45:57  -5.13  -4.09  -612.270685    2      1      
iter:  11  09:48:08  -4.37  -4.02  -612.270519    3      1      
iter:  12  09:50:19  -5.31  -4.34  -612.270628    2      1      
iter:  13  09:52:30  -4.66  -4.41  -612.271319    3      1      
iter:  14  09:54:41  -5.50  -4.57  -612.271080    2      1      
iter:  15  09:56:52  -5.91  -4.63  -612.271225    2      1      
iter:  16  09:59:00  -6.13  -4.66  -612.271240    2      1      
iter:  17  10:01:07  -5.46  -4.73  -612.271732    2      1      
iter:  18  10:03:15  -6.29  -4.79  -612.271361    2      1      
iter:  19  10:05:23  -6.23  -4.98  -612.271473    2      1      
iter:  20  10:07:31  -6.71  -5.01  -612.271273    2      1      
iter:  21  10:09:38  -6.75  -5.11  -612.271454    2      1      
iter:  22  10:11:26  -6.44  -5.16  -612.271392    2      1      
iter:  23  10:13:11  -7.00  -5.35  -612.271344    2      1      
iter:  24  10:14:57  -7.60  -5.41  -612.271350    2      1      

Converged after 24 iterations.

Dipole moment: (-53.287295, -25.423107, -0.295718) |e|*Ang

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

Kinetic:       +666.104283
Potential:     -817.876850
External:        +0.000000
XC:            -491.379392
Entropy (-ST):   -0.418336
Local:          +31.089776
--------------------------
Free energy:   -612.480518
Extrapolated:  -612.271350

Fermi level: -6.97819

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.25313    0.20886
  0   296     -7.20956    0.20222
  0   297     -6.88433    0.06248
  0   298     -6.82797    0.04047

  1   295     -7.25425    0.41800
  1   296     -7.24827    0.41648
  1   297     -6.89452    0.13433
  1   298     -6.85491    0.10031



Forces in eV/Ang:
  0 O    -0.00000    0.00433    2.12025
  1 Ti    0.00000   -0.04451   -3.31398
  2 Ti    0.00000   -0.00273    3.10701
  3 O    -2.41061    0.00189   -0.98245
  4 O     2.41061    0.00189   -0.98245
  5 O     0.00000   -0.00406    1.12927
  6 O    -0.00000    0.00500   -1.71237
  7 Ti    0.00000   -0.00250    2.10795
  8 Ti   -0.00000    0.02761   -0.90584
  9 O    -0.77360    0.06685    0.05476
 10 O     0.77360    0.06685    0.05476
 11 O     0.00000   -0.01305   -1.06859
 12 O    -0.00000    0.01611    0.03680
 13 Ti    0.00000   -0.10346   -0.05645
 14 Ti    0.00000   -0.02560   -0.00333
 15 O     0.01996    0.00761    0.01483
 16 O    -0.01996    0.00761    0.01483
 17 O    -0.00000    0.09585    0.13128
 18 O     0.00000   -0.01075    0.01977
 19 Ti   -0.00000    0.06940    0.05243
 20 Ir    0.00000   -0.26743   -0.20441
 21 O    -0.08042    0.09867    0.04959
 22 O     0.08042    0.09867    0.04959
 23 O    -0.00000    0.04668   -0.05451
 24 O     0.00000   -0.00947    2.10934
 25 Ti   -0.00000    0.02331   -3.32367
 26 Ti   -0.00000    0.00303    3.10457
 27 O    -2.40817   -0.00049   -0.98092
 28 O     2.40817   -0.00049   -0.98092
 29 O     0.00000   -0.01651    1.03119
 30 O     0.00000   -0.00641   -1.70981
 31 Ti   -0.00000    0.02512    2.13674
 32 Ti   -0.00000    0.09505   -1.08974
 33 O    -0.83161   -0.04524    0.09612
 34 O     0.83161   -0.04524    0.09612
 35 O     0.00000   -0.02259   -1.05108
 36 O     0.00000   -0.03238    0.03480
 37 Ti   -0.00000    0.05454   -0.04482
 38 Ti   -0.00000    0.01951    0.01044
 39 O     0.01407    0.00503    0.00423
 40 O    -0.01407    0.00503    0.00423
 41 O     0.00000   -0.03524    0.03289
 42 O    -0.00000    0.00890    0.03395
 43 Ti    0.00000   -0.08098    0.06744
 44 Ti    0.00000   -0.25380    0.18998
 45 O    -0.12732   -0.08992    0.07908
 46 O     0.12732   -0.08992    0.07908
 47 O     0.00000   -0.00585    0.02339
 48 O    -0.00000    0.00416    2.10568
 49 Ti   -0.00000    0.02222   -3.27788
 50 Ti   -0.00000    0.00006    3.10680
 51 O    -2.41189   -0.00152   -0.98253
 52 O     2.41189   -0.00152   -0.98253
 53 O    -0.00000    0.01605    0.96262
 54 O    -0.00000    0.00269   -1.70822
 55 Ti    0.00000   -0.01963    2.13052
 56 Ti    0.00000   -0.12955   -0.97533
 57 O    -0.79505   -0.03797    0.05674
 58 O     0.79505   -0.03797    0.05674
 59 O    -0.00000    0.05130   -1.03529
 60 O    -0.00000    0.01700    0.02933
 61 Ti   -0.00000    0.00846    0.00042
 62 Ti   -0.00000    0.01167   -0.00535
 63 O     0.00151   -0.01288    0.01309
 64 O    -0.00151   -0.01288    0.01309
 65 O     0.00000   -0.00900    0.01865
 66 O     0.00000   -0.00237   -0.00708
 67 Ti   -0.00000    0.03901   -0.02895
 68 Ti   -0.00000    0.04565    0.00812
 69 O    -0.02843   -0.01585    0.06213
 70 O     0.02843   -0.01585    0.06213
 71 O     0.00000   -0.01394    0.01607
 72 N     0.00000   -0.34693    0.08573
 73 N    -0.00000    0.32611   -0.27382
 74 O    -0.00000    0.44190   -0.20140

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          O     O   TiO           
           Ti   N 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    1.853457   24.696927    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.435117   23.674964    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.351949   23.636828    ( 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  10:19:31  -3.86   +inf  -612.270159    2      1      
iter:   2  10:21:42  -4.52  -4.29  -612.274837    3      1      
iter:   3  10:23:54  -4.89  -4.23  -612.272579    2      1      
iter:   4  10:26:05  -5.16  -4.54  -612.272560    2      1      
iter:   5  10:28:15  -5.42  -4.56  -612.272594    2      1      
iter:   6  10:30:27  -5.22  -4.55  -612.272494    2      1      
iter:   7  10:32:38  -4.56  -4.61  -612.272436    3      1      
iter:   8  10:34:48  -5.46  -4.54  -612.271769    2      1      
iter:   9  10:36:59  -5.90  -4.71  -612.272452    2      1      
iter:  10  10:39:06  -5.27  -4.78  -612.271990    2      1      
iter:  11  10:41:13  -5.68  -4.82  -612.272130    2      1      
iter:  12  10:43:21  -6.35  -5.00  -612.272191    2      1      
iter:  13  10:45:28  -5.69  -5.06  -612.272242    2      1      
iter:  14  10:47:36  -6.55  -5.17  -612.272085    2      1      
iter:  15  10:49:44  -6.79  -5.20  -612.272343    2      1      
iter:  16  10:51:51  -6.64  -5.20  -612.272139    2      1      
iter:  17  10:53:37  -6.61  -5.21  -612.272187    2      1      
iter:  18  10:55:22  -7.58  -5.43  -612.272193    2      1      

Converged after 18 iterations.

Dipole moment: (-53.287305, -25.423232, -0.296191) |e|*Ang

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

Kinetic:       +666.097687
Potential:     -817.874881
External:        +0.000000
XC:            -491.375716
Entropy (-ST):   -0.418356
Local:          +31.089895
--------------------------
Free energy:   -612.481372
Extrapolated:  -612.272193

Fermi level: -6.97865

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.25366    0.20887
  0   296     -7.21004    0.20223
  0   297     -6.88482    0.06250
  0   298     -6.82842    0.04046

  1   295     -7.25472    0.41801
  1   296     -7.24877    0.41649
  1   297     -6.89503    0.13437
  1   298     -6.85536    0.10030



Forces in eV/Ang:
  0 O    -0.00000    0.00434    2.12027
  1 Ti    0.00000   -0.04453   -3.31414
  2 Ti    0.00000   -0.00273    3.10703
  3 O    -2.41061    0.00189   -0.98235
  4 O     2.41061    0.00189   -0.98235
  5 O     0.00000   -0.00405    1.12919
  6 O    -0.00000    0.00501   -1.71227
  7 Ti    0.00000   -0.00252    2.10790
  8 Ti   -0.00000    0.02762   -0.90616
  9 O    -0.77366    0.06686    0.05477
 10 O     0.77366    0.06686    0.05477
 11 O     0.00000   -0.01304   -1.06872
 12 O    -0.00000    0.01620    0.03728
 13 Ti    0.00000   -0.10446   -0.05682
 14 Ti    0.00000   -0.02559   -0.00316
 15 O     0.02014    0.00765    0.01484
 16 O    -0.02014    0.00765    0.01484
 17 O    -0.00000    0.09429    0.13280
 18 O     0.00000   -0.01068    0.01950
 19 Ti   -0.00000    0.06951    0.05301
 20 Ir    0.00000   -0.26201   -0.21024
 21 O    -0.08181    0.10095    0.05159
 22 O     0.08181    0.10095    0.05159
 23 O    -0.00000    0.04651   -0.05458
 24 O     0.00000   -0.00947    2.10934
 25 Ti   -0.00000    0.02333   -3.32384
 26 Ti   -0.00000    0.00304    3.10459
 27 O    -2.40817   -0.00049   -0.98082
 28 O     2.40817   -0.00049   -0.98082
 29 O     0.00000   -0.01651    1.03111
 30 O     0.00000   -0.00641   -1.70971
 31 Ti   -0.00000    0.02514    2.13669
 32 Ti   -0.00000    0.09506   -1.08997
 33 O    -0.83167   -0.04524    0.09614
 34 O     0.83167   -0.04524    0.09614
 35 O     0.00000   -0.02259   -1.05118
 36 O     0.00000   -0.03249    0.03500
 37 Ti   -0.00000    0.05564   -0.04548
 38 Ti   -0.00000    0.01960    0.01064
 39 O     0.01429    0.00504    0.00429
 40 O    -0.01429    0.00504    0.00429
 41 O     0.00000   -0.03548    0.03269
 42 O    -0.00000    0.00874    0.03355
 43 Ti    0.00000   -0.08120    0.06798
 44 Ti    0.00000   -0.25348    0.19194
 45 O    -0.12822   -0.09281    0.08028
 46 O     0.12822   -0.09281    0.08028
 47 O     0.00000   -0.00597    0.02316
 48 O    -0.00000    0.00416    2.10568
 49 Ti   -0.00000    0.02222   -3.27802
 50 Ti   -0.00000    0.00006    3.10682
 51 O    -2.41189   -0.00152   -0.98242
 52 O     2.41189   -0.00152   -0.98242
 53 O    -0.00000    0.01605    0.96252
 54 O    -0.00000    0.00268   -1.70811
 55 Ti    0.00000   -0.01963    2.13047
 56 Ti    0.00000   -0.12956   -0.97556
 57 O    -0.79511   -0.03797    0.05677
 58 O     0.79511   -0.03797    0.05677
 59 O    -0.00000    0.05128   -1.03543
 60 O    -0.00000    0.01704    0.02936
 61 Ti   -0.00000    0.00850    0.00049
 62 Ti   -0.00000    0.01153   -0.00526
 63 O     0.00161   -0.01292    0.01306
 64 O    -0.00161   -0.01292    0.01306
 65 O     0.00000   -0.00884    0.01847
 66 O     0.00000   -0.00227   -0.00736
 67 Ti   -0.00000    0.03909   -0.02889
 68 Ti   -0.00000    0.04438    0.00874
 69 O    -0.02817   -0.01514    0.06120
 70 O     0.02817   -0.01514    0.06120
 71 O     0.00000   -0.01364    0.01601
 72 N     0.00000   -0.38504    0.10070
 73 N    -0.00000    0.32081   -0.29984
 74 O    -0.00000    0.43907   -0.20073

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          O         Ti            
           Ti   N 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    1.838746   24.725630    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.435535   23.697971    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.354709   23.636708    ( 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  11:09:29  -2.42   +inf  -612.262809    3      1      
iter:   2  11:11:40  -3.11  -3.53  -612.294175    3      1      
iter:   3  11:13:52  -3.50  -3.47  -612.279373    3      1      
iter:   4  11:16:03  -3.79  -3.79  -612.279643    2      1      
iter:   5  11:18:14  -3.99  -3.79  -612.271408    3      1      
iter:   6  11:20:22  -4.18  -3.81  -612.282971    3      1      
iter:   7  11:22:27  -4.19  -3.77  -612.271314    3      1      
iter:   8  11:24:35  -4.66  -3.91  -612.275331    3      1      
iter:   9  11:26:42  -4.64  -4.14  -612.275037    2      1      
iter:  10  11:28:52  -4.68  -4.28  -612.276001    2      1      
iter:  11  11:30:59  -4.44  -4.32  -612.275226    3      1      
iter:  12  11:32:49  -5.01  -4.27  -612.275278    3      1      
iter:  13  11:34:34  -5.35  -4.52  -612.275160    2      1      
iter:  14  11:36:19  -5.82  -4.58  -612.275661    2      1      
iter:  15  11:38:11  -6.07  -4.68  -612.274629    2      1      
iter:  16  11:40:23  -6.18  -4.62  -612.275595    2      1      
iter:  17  11:42:33  -6.59  -5.05  -612.275442    2      1      
iter:  18  11:44:45  -6.67  -5.13  -612.275468    1      1      
iter:  19  11:46:55  -6.58  -5.24  -612.275409    2      1      
iter:  20  11:49:06  -7.11  -5.37  -612.275422    2      1      
iter:  21  11:51:17  -7.38  -5.45  -612.275457    2      1      
iter:  22  11:53:29  -7.51  -5.50  -612.275398    2      1      

Converged after 22 iterations.

Dipole moment: (-53.287303, -25.421759, -0.300059) |e|*Ang

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

Kinetic:       +666.040329
Potential:     -817.853855
External:        +0.000000
XC:            -491.342232
Entropy (-ST):   -0.418628
Local:          +31.089674
--------------------------
Free energy:   -612.484712
Extrapolated:  -612.275398

Fermi level: -6.98219

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.25747    0.20890
  0   296     -7.21361    0.20223
  0   297     -6.88864    0.06263
  0   298     -6.83194    0.04046

  1   295     -7.25827    0.41801
  1   296     -7.25241    0.41651
  1   297     -6.89887    0.13465
  1   298     -6.85889    0.10029



Forces in eV/Ang:
  0 O    -0.00000    0.00434    2.12042
  1 Ti    0.00000   -0.04462   -3.31484
  2 Ti    0.00000   -0.00273    3.10673
  3 O    -2.41063    0.00190   -0.98230
  4 O     2.41063    0.00190   -0.98230
  5 O     0.00000   -0.00403    1.12989
  6 O    -0.00000    0.00500   -1.71197
  7 Ti    0.00000   -0.00260    2.10777
  8 Ti   -0.00000    0.02761   -0.90792
  9 O    -0.77382    0.06697    0.05502
 10 O     0.77382    0.06697    0.05502
 11 O     0.00000   -0.01305   -1.06854
 12 O    -0.00000    0.01636    0.04077
 13 Ti    0.00000   -0.11040   -0.05906
 14 Ti    0.00000   -0.02568   -0.00276
 15 O     0.02102    0.00813    0.01486
 16 O    -0.02102    0.00813    0.01486
 17 O    -0.00000    0.08784    0.14235
 18 O     0.00000   -0.01116    0.01786
 19 Ti   -0.00000    0.07081    0.05735
 20 Ir    0.00000   -0.23754   -0.24076
 21 O    -0.08772    0.11262    0.06190
 22 O     0.08772    0.11262    0.06190
 23 O    -0.00000    0.04622   -0.05702
 24 O     0.00000   -0.00949    2.10944
 25 Ti   -0.00000    0.02340   -3.32458
 26 Ti   -0.00000    0.00304    3.10428
 27 O    -2.40819   -0.00049   -0.98077
 28 O     2.40819   -0.00049   -0.98077
 29 O     0.00000   -0.01655    1.03160
 30 O     0.00000   -0.00642   -1.70941
 31 Ti   -0.00000    0.02521    2.13656
 32 Ti   -0.00000    0.09508   -1.09111
 33 O    -0.83182   -0.04531    0.09637
 34 O     0.83182   -0.04531    0.09637
 35 O     0.00000   -0.02264   -1.05117
 36 O     0.00000   -0.03367    0.03655
 37 Ti   -0.00000    0.06223   -0.04931
 38 Ti   -0.00000    0.02031    0.01166
 39 O     0.01528    0.00452    0.00428
 40 O    -0.01528    0.00452    0.00428
 41 O     0.00000   -0.03666    0.03172
 42 O    -0.00000    0.00841    0.03186
 43 Ti    0.00000   -0.08174    0.07309
 44 Ti    0.00000   -0.25168    0.19784
 45 O    -0.13334   -0.10715    0.08682
 46 O     0.13334   -0.10715    0.08682
 47 O     0.00000   -0.00668    0.02217
 48 O    -0.00000    0.00418    2.10578
 49 Ti   -0.00000    0.02223   -3.27867
 50 Ti   -0.00000    0.00005    3.10652
 51 O    -2.41193   -0.00152   -0.98238
 52 O     2.41193   -0.00152   -0.98238
 53 O    -0.00000    0.01609    0.96295
 54 O    -0.00000    0.00270   -1.70781
 55 Ti    0.00000   -0.01961    2.13042
 56 Ti    0.00000   -0.12962   -0.97662
 57 O    -0.79530   -0.03797    0.05702
 58 O     0.79530   -0.03797    0.05702
 59 O    -0.00000    0.05134   -1.03540
 60 O    -0.00000    0.01813    0.03014
 61 Ti   -0.00000    0.00890    0.00147
 62 Ti   -0.00000    0.01077   -0.00455
 63 O     0.00177   -0.01287    0.01294
 64 O    -0.00177   -0.01287    0.01294
 65 O     0.00000   -0.00773    0.01713
 66 O     0.00000   -0.00166   -0.00886
 67 Ti   -0.00000    0.03820   -0.02658
 68 Ti   -0.00000    0.03619    0.01356
 69 O    -0.02714   -0.01150    0.05813
 70 O     0.02714   -0.01150    0.05813
 71 O     0.00000   -0.01235    0.01534
 72 N     0.00000   -0.32119    0.12557
 73 N    -0.00000    0.25642   -0.26863
 74 O    -0.00000    0.42518   -0.20080

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          O         Ti            
           Ti   N Ti  O           
        OTi 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    1.824298   24.757106    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.435817   23.723841    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.358638   23.636461    ( 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  12:15:27  -2.35   +inf  -612.263460    3      1      
iter:   2  12:17:38  -3.04  -3.49  -612.298780    3      1      
iter:   3  12:19:49  -3.43  -3.42  -612.282126    3      1      
iter:   4  12:22:00  -3.72  -3.74  -612.282481    2      1      
iter:   5  12:24:12  -3.92  -3.73  -612.272513    3      1      
iter:   6  12:26:23  -4.10  -3.75  -612.288339    3      1      
iter:   7  12:28:35  -4.09  -3.66  -612.271880    3      1      
iter:   8  12:30:46  -4.59  -3.82  -612.277338    3      1      
iter:   9  12:32:58  -4.51  -4.09  -612.275805    3      1      
iter:  10  12:35:10  -4.69  -4.14  -612.277389    2      1      
iter:  11  12:37:19  -4.25  -4.23  -612.277863    3      1      
iter:  12  12:39:25  -4.65  -4.09  -612.277309    3      1      
iter:  13  12:41:32  -5.11  -4.53  -612.277242    2      1      
iter:  14  12:43:40  -5.58  -4.54  -612.277481    2      1      
iter:  15  12:45:47  -5.90  -4.65  -612.276470    2      1      
iter:  16  12:47:55  -6.06  -4.60  -612.277569    2      1      
iter:  17  12:49:53  -6.08  -4.89  -612.277265    2      1      
iter:  18  12:51:38  -6.64  -5.08  -612.277262    2      1      
iter:  19  12:53:24  -6.89  -5.09  -612.277308    2      1      
iter:  20  12:55:09  -6.92  -5.15  -612.277391    2      1      
iter:  21  12:57:06  -7.08  -5.26  -612.277173    2      1      
iter:  22  12:59:17  -7.24  -5.31  -612.277320    2      1      
iter:  23  13:01:28  -7.39  -5.47  -612.277303    2      1      
iter:  24  13:03:39  -7.80  -5.57  -612.277329    2      1      

Converged after 24 iterations.

Dipole moment: (-53.287302, -25.419699, -0.304922) |e|*Ang

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

Kinetic:       +665.971157
Potential:     -817.829426
External:        +0.000000
XC:            -491.301643
Entropy (-ST):   -0.418864
Local:          +31.092014
--------------------------
Free energy:   -612.486761
Extrapolated:  -612.277329

Fermi level: -6.98655

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.26210    0.20894
  0   296     -7.21810    0.20226
  0   297     -6.89327    0.06275
  0   298     -6.83627    0.04045

  1   295     -7.26275    0.41804
  1   296     -7.25694    0.41656
  1   297     -6.90353    0.13494
  1   298     -6.86322    0.10027



Forces in eV/Ang:
  0 O    -0.00000    0.00435    2.12108
  1 Ti    0.00000   -0.04473   -3.31509
  2 Ti    0.00000   -0.00273    3.10652
  3 O    -2.41070    0.00190   -0.98208
  4 O     2.41070    0.00190   -0.98208
  5 O     0.00000   -0.00400    1.13069
  6 O    -0.00000    0.00501   -1.71173
  7 Ti    0.00000   -0.00271    2.10763
  8 Ti   -0.00000    0.02761   -0.90972
  9 O    -0.77406    0.06706    0.05519
 10 O     0.77406    0.06706    0.05519
 11 O     0.00000   -0.01305   -1.06854
 12 O    -0.00000    0.01651    0.04416
 13 Ti    0.00000   -0.11691   -0.06121
 14 Ti    0.00000   -0.02571   -0.00171
 15 O     0.02198    0.00856    0.01483
 16 O    -0.02198    0.00856    0.01483
 17 O    -0.00000    0.08150    0.15089
 18 O     0.00000   -0.01157    0.01601
 19 Ti   -0.00000    0.07176    0.06122
 20 Ir    0.00000   -0.21331   -0.28058
 21 O    -0.09415    0.12541    0.07211
 22 O     0.09415    0.12541    0.07211
 23 O    -0.00000    0.04590   -0.06053
 24 O     0.00000   -0.00950    2.11009
 25 Ti   -0.00000    0.02349   -3.32486
 26 Ti   -0.00000    0.00305    3.10408
 27 O    -2.40826   -0.00049   -0.98055
 28 O     2.40826   -0.00049   -0.98055
 29 O     0.00000   -0.01658    1.03220
 30 O     0.00000   -0.00642   -1.70915
 31 Ti   -0.00000    0.02532    2.13642
 32 Ti   -0.00000    0.09514   -1.09223
 33 O    -0.83204   -0.04537    0.09651
 34 O     0.83204   -0.04537    0.09651
 35 O     0.00000   -0.02266   -1.05130
 36 O     0.00000   -0.03483    0.03799
 37 Ti   -0.00000    0.06941   -0.05301
 38 Ti   -0.00000    0.02109    0.01335
 39 O     0.01630    0.00405    0.00422
 40 O    -0.01630    0.00405    0.00422
 41 O     0.00000   -0.03794    0.03067
 42 O    -0.00000    0.00794    0.02966
 43 Ti    0.00000   -0.08264    0.07711
 44 Ti    0.00000   -0.24582    0.19261
 45 O    -0.13846   -0.12299    0.09301
 46 O     0.13846   -0.12299    0.09301
 47 O     0.00000   -0.00747    0.02044
 48 O    -0.00000    0.00419    2.10642
 49 Ti   -0.00000    0.02224   -3.27884
 50 Ti   -0.00000    0.00005    3.10631
 51 O    -2.41200   -0.00153   -0.98215
 52 O     2.41200   -0.00153   -0.98215
 53 O    -0.00000    0.01613    0.96349
 54 O    -0.00000    0.00270   -1.70756
 55 Ti    0.00000   -0.01962    2.13039
 56 Ti    0.00000   -0.12973   -0.97767
 57 O    -0.79555   -0.03797    0.05721
 58 O     0.79555   -0.03797    0.05721
 59 O    -0.00000    0.05137   -1.03551
 60 O    -0.00000    0.01924    0.03080
 61 Ti   -0.00000    0.00922    0.00293
 62 Ti   -0.00000    0.00985   -0.00327
 63 O     0.00196   -0.01282    0.01274
 64 O    -0.00196   -0.01282    0.01274
 65 O     0.00000   -0.00644    0.01550
 66 O     0.00000   -0.00095   -0.01061
 67 Ti   -0.00000    0.03797   -0.02507
 68 Ti   -0.00000    0.02683    0.01856
 69 O    -0.02594   -0.00697    0.05336
 70 O     0.02594   -0.00697    0.05336
 71 O     0.00000   -0.01092    0.01383
 72 N     0.00000   -0.29637    0.03553
 73 N    -0.00000    0.25669   -0.21958
 74 O    -0.00000    0.39391   -0.19761

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          O         Ti            
           Ti   N 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    1.810986   24.789312    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.437796   23.750717    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.362551   23.636044    ( 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  13:08:35  -2.34   +inf  -612.265881    3      1      
iter:   2  13:10:46  -3.02  -3.53  -612.297831    3      1      
iter:   3  13:12:57  -3.39  -3.46  -612.283029    3      1      
iter:   4  13:15:09  -3.64  -3.78  -612.284160    2      1      
iter:   5  13:17:21  -3.84  -3.74  -612.274790    3      1      
iter:   6  13:19:32  -3.93  -3.81  -612.284977    3      1      
iter:   7  13:21:37  -3.99  -3.85  -612.276358    3      1      
iter:   8  13:23:43  -4.58  -4.06  -612.278547    3      1      
iter:   9  13:25:50  -4.87  -4.23  -612.278547    2      1      
iter:  10  13:27:57  -4.86  -4.33  -612.279293    2      1      
iter:  11  13:30:05  -5.04  -4.48  -612.278729    2      1      
iter:  12  13:32:13  -5.26  -4.52  -612.279098    3      1      
iter:  13  13:34:02  -5.64  -4.73  -612.278551    2      1      
iter:  14  13:35:46  -5.79  -4.78  -612.278996    2      1      
iter:  15  13:37:31  -6.04  -5.00  -612.278855    2      1      
iter:  16  13:39:15  -6.22  -5.04  -612.278935    2      1      
iter:  17  13:41:22  -6.17  -5.15  -612.278879    2      1      
iter:  18  13:43:34  -6.56  -5.28  -612.278906    2      1      
iter:  19  13:45:46  -6.74  -5.27  -612.278852    2      1      
iter:  20  13:47:57  -7.04  -5.30  -612.278951    2      1      
iter:  21  13:50:09  -6.95  -5.37  -612.278804    2      1      
iter:  22  13:52:20  -7.36  -5.48  -612.278863    2      1      
iter:  23  13:54:32  -7.56  -5.58  -612.278848    2      1      

Converged after 23 iterations.

Dipole moment: (-53.287308, -25.415796, -0.310196) |e|*Ang

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

Kinetic:       +665.962369
Potential:     -817.849828
External:        +0.000000
XC:            -491.273631
Entropy (-ST):   -0.419287
Local:          +31.091884
--------------------------
Free energy:   -612.488492
Extrapolated:  -612.278848

Fermi level: -6.99150

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.26730    0.20897
  0   296     -7.22297    0.20224
  0   297     -6.89854    0.06289
  0   298     -6.84124    0.04045

  1   295     -7.26759    0.41801
  1   296     -7.26192    0.41657
  1   297     -6.90884    0.13528
  1   298     -6.86818    0.10028



Forces in eV/Ang:
  0 O    -0.00000    0.00435    2.12109
  1 Ti    0.00000   -0.04482   -3.31585
  2 Ti    0.00000   -0.00273    3.10601
  3 O    -2.41065    0.00190   -0.98215
  4 O     2.41065    0.00190   -0.98215
  5 O     0.00000   -0.00398    1.13138
  6 O    -0.00000    0.00500   -1.71158
  7 Ti    0.00000   -0.00272    2.10741
  8 Ti   -0.00000    0.02764   -0.91139
  9 O    -0.77426    0.06718    0.05530
 10 O     0.77426    0.06718    0.05530
 11 O     0.00000   -0.01306   -1.06855
 12 O    -0.00000    0.01664    0.04751
 13 Ti    0.00000   -0.12285   -0.06329
 14 Ti    0.00000   -0.02562   -0.00080
 15 O     0.02296    0.00908    0.01477
 16 O    -0.02296    0.00908    0.01477
 17 O    -0.00000    0.07498    0.15839
 18 O     0.00000   -0.01197    0.01395
 19 Ti   -0.00000    0.07303    0.06615
 20 Ir    0.00000   -0.18713   -0.32170
 21 O    -0.10025    0.13788    0.08259
 22 O     0.10025    0.13788    0.08259
 23 O    -0.00000    0.04565   -0.06381
 24 O     0.00000   -0.00951    2.11004
 25 Ti   -0.00000    0.02356   -3.32565
 26 Ti   -0.00000    0.00305    3.10355
 27 O    -2.40822   -0.00049   -0.98062
 28 O     2.40822   -0.00049   -0.98062
 29 O     0.00000   -0.01662    1.03268
 30 O     0.00000   -0.00643   -1.70901
 31 Ti   -0.00000    0.02532    2.13623
 32 Ti   -0.00000    0.09509   -1.09331
 33 O    -0.83223   -0.04546    0.09662
 34 O     0.83223   -0.04546    0.09662
 35 O     0.00000   -0.02271   -1.05151
 36 O     0.00000   -0.03604    0.03946
 37 Ti   -0.00000    0.07618   -0.05637
 38 Ti   -0.00000    0.02165    0.01515
 39 O     0.01739    0.00351    0.00420
 40 O    -0.01739    0.00351    0.00420
 41 O     0.00000   -0.03923    0.02956
 42 O    -0.00000    0.00748    0.02749
 43 Ti    0.00000   -0.08325    0.08199
 44 Ti    0.00000   -0.23882    0.17998
 45 O    -0.14359   -0.13811    0.09906
 46 O     0.14359   -0.13811    0.09906
 47 O     0.00000   -0.00822    0.01896
 48 O    -0.00000    0.00421    2.10637
 49 Ti   -0.00000    0.02225   -3.27956
 50 Ti   -0.00000    0.00005    3.10579
 51 O    -2.41196   -0.00153   -0.98224
 52 O     2.41196   -0.00153   -0.98224
 53 O    -0.00000    0.01618    0.96392
 54 O    -0.00000    0.00272   -1.70742
 55 Ti    0.00000   -0.01961    2.13019
 56 Ti    0.00000   -0.12975   -0.97873
 57 O    -0.79577   -0.03797    0.05730
 58 O     0.79577   -0.03797    0.05730
 59 O    -0.00000    0.05142   -1.03568
 60 O    -0.00000    0.02044    0.03141
 61 Ti   -0.00000    0.00935    0.00453
 62 Ti   -0.00000    0.00902   -0.00216
 63 O     0.00218   -0.01276    0.01259
 64 O    -0.00218   -0.01276    0.01259
 65 O     0.00000   -0.00520    0.01386
 66 O     0.00000   -0.00027   -0.01254
 67 Ti   -0.00000    0.03718   -0.02282
 68 Ti   -0.00000    0.01665    0.02409
 69 O    -0.02476   -0.00260    0.04882
 70 O     0.02476   -0.00260    0.04882
 71 O     0.00000   -0.00955    0.01259
 72 N     0.00000   -0.22678    0.09397
 73 N    -0.00000    0.25248   -0.17094
 74 O    -0.00000    0.35556   -0.18609

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    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    1.802593   24.819797    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.443028   23.776882    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.367489   23.635793    ( 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  13:59:27  -2.39   +inf  -612.270789    3      1      
iter:   2  14:01:38  -3.06  -3.65  -612.292030    3      1      
iter:   3  14:03:49  -3.42  -3.58  -612.283327    3      1      
iter:   4  14:05:55  -3.63  -3.83  -612.284203    2      1      
iter:   5  14:08:03  -3.86  -3.78  -612.277688    3      1      
iter:   6  14:10:10  -3.83  -3.91  -612.281745    2      1      
iter:   7  14:12:17  -3.95  -4.12  -612.279023    3      1      
iter:   8  14:14:25  -4.62  -4.19  -612.279687    2      1      
iter:   9  14:16:23  -4.83  -4.25  -612.279621    2      1      
iter:  10  14:18:09  -4.82  -4.20  -612.280353    2      1      
iter:  11  14:19:55  -4.97  -4.42  -612.280253    2      1      
iter:  12  14:21:42  -5.21  -4.46  -612.279467    2      1      
iter:  13  14:23:42  -5.42  -4.34  -612.280611    3      1      
iter:  14  14:25:54  -4.94  -4.46  -612.281337    3      1      
iter:  15  14:28:06  -5.01  -4.17  -612.281331    2      1      
iter:  16  14:30:17  -5.03  -4.35  -612.280201    2      1      
iter:  17  14:32:29  -5.64  -4.76  -612.280307    2      1      
iter:  18  14:34:41  -6.07  -4.84  -612.280059    2      1      
iter:  19  14:36:52  -6.32  -4.98  -612.280108    2      1      
iter:  20  14:39:05  -6.69  -5.13  -612.279916    2      1      
iter:  21  14:41:16  -7.03  -5.25  -612.279921    2      1      
iter:  22  14:43:27  -7.27  -5.29  -612.279883    2      1      
iter:  23  14:45:38  -6.93  -5.35  -612.280097    2      1      
iter:  24  14:47:45  -7.29  -5.45  -612.279946    2      1      
iter:  25  14:49:52  -7.69  -5.62  -612.280008    2      1      

Converged after 25 iterations.

Dipole moment: (-53.287310, -25.409446, -0.316294) |e|*Ang

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

Kinetic:       +665.996960
Potential:     -817.900726
External:        +0.000000
XC:            -491.255231
Entropy (-ST):   -0.419593
Local:          +31.088786
--------------------------
Free energy:   -612.489805
Extrapolated:  -612.280008

Fermi level: -6.99713

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.27315    0.20900
  0   296     -7.22868    0.20226
  0   297     -6.90445    0.06302
  0   298     -6.84685    0.04045

  1   295     -7.27328    0.41803
  1   296     -7.26767    0.41660
  1   297     -6.91481    0.13560
  1   298     -6.87380    0.10027



Forces in eV/Ang:
  0 O    -0.00000    0.00436    2.12138
  1 Ti    0.00000   -0.04491   -3.31624
  2 Ti    0.00000   -0.00273    3.10542
  3 O    -2.41062    0.00190   -0.98222
  4 O     2.41062    0.00190   -0.98222
  5 O     0.00000   -0.00395    1.13185
  6 O    -0.00000    0.00500   -1.71141
  7 Ti    0.00000   -0.00277    2.10733
  8 Ti   -0.00000    0.02763   -0.91280
  9 O    -0.77447    0.06729    0.05532
 10 O     0.77447    0.06729    0.05532
 11 O     0.00000   -0.01306   -1.06860
 12 O    -0.00000    0.01683    0.05042
 13 Ti    0.00000   -0.12844   -0.06501
 14 Ti    0.00000   -0.02565    0.00031
 15 O     0.02378    0.00950    0.01470
 16 O    -0.02378    0.00950    0.01470
 17 O    -0.00000    0.06792    0.16459
 18 O     0.00000   -0.01247    0.01206
 19 Ti   -0.00000    0.07387    0.07134
 20 Ir    0.00000   -0.16087   -0.36048
 21 O    -0.10647    0.15046    0.09406
 22 O     0.10647    0.15046    0.09406
 23 O    -0.00000    0.04622   -0.06599
 24 O     0.00000   -0.00952    2.11032
 25 Ti   -0.00000    0.02363   -3.32606
 26 Ti   -0.00000    0.00305    3.10296
 27 O    -2.40818   -0.00050   -0.98069
 28 O     2.40818   -0.00050   -0.98069
 29 O     0.00000   -0.01665    1.03298
 30 O     0.00000   -0.00644   -1.70884
 31 Ti   -0.00000    0.02540    2.13614
 32 Ti   -0.00000    0.09510   -1.09417
 33 O    -0.83242   -0.04552    0.09661
 34 O     0.83242   -0.04552    0.09661
 35 O     0.00000   -0.02275   -1.05170
 36 O     0.00000   -0.03717    0.04070
 37 Ti   -0.00000    0.08232   -0.05949
 38 Ti   -0.00000    0.02230    0.01693
 39 O     0.01831    0.00305    0.00405
 40 O    -0.01831    0.00305    0.00405
 41 O     0.00000   -0.04032    0.02828
 42 O    -0.00000    0.00709    0.02519
 43 Ti    0.00000   -0.08425    0.08767
 44 Ti    0.00000   -0.23056    0.17069
 45 O    -0.14806   -0.15238    0.10711
 46 O     0.14806   -0.15238    0.10711
 47 O     0.00000   -0.00961    0.01889
 48 O    -0.00000    0.00422    2.10663
 49 Ti   -0.00000    0.02225   -3.27989
 50 Ti   -0.00000    0.00005    3.10520
 51 O    -2.41193   -0.00153   -0.98231
 52 O     2.41193   -0.00153   -0.98231
 53 O    -0.00000    0.01621    0.96414
 54 O    -0.00000    0.00273   -1.70724
 55 Ti    0.00000   -0.01963    2.13016
 56 Ti    0.00000   -0.12980   -0.97951
 57 O    -0.79599   -0.03797    0.05731
 58 O     0.79599   -0.03797    0.05731
 59 O    -0.00000    0.05146   -1.03586
 60 O    -0.00000    0.02137    0.03192
 61 Ti   -0.00000    0.00972    0.00604
 62 Ti   -0.00000    0.00821   -0.00085
 63 O     0.00233   -0.01269    0.01233
 64 O    -0.00233   -0.01269    0.01233
 65 O     0.00000   -0.00391    0.01215
 66 O     0.00000    0.00045   -0.01426
 67 Ti   -0.00000    0.03705   -0.02001
 68 Ti   -0.00000    0.00707    0.03047
 69 O    -0.02378    0.00177    0.04396
 70 O     0.02378    0.00177    0.04396
 71 O     0.00000   -0.00828    0.01148
 72 N     0.00000   -0.20516    0.13872
 73 N    -0.00000    0.19990   -0.26892
 74 O    -0.00000    0.31721   -0.15917

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          O         Ti            
           Ti   N 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    1.794220   24.851318    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.448801   23.803537    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.371934   23.635671    ( 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  14:54:38  -2.37   +inf  -612.267684    3      1      
iter:   2  14:56:42  -3.02  -3.50  -612.301866    3      1      
iter:   3  14:58:27  -3.37  -3.44  -612.286005    3      1      
iter:   4  15:00:12  -3.60  -3.76  -612.287337    2      1      
iter:   5  15:01:57  -3.86  -3.71  -612.278369    3      1      
iter:   6  15:03:49  -3.93  -3.85  -612.289673    2      1      
iter:   7  15:06:00  -3.88  -3.76  -612.278557    3      1      
iter:   8  15:08:11  -4.54  -4.03  -612.280905    3      1      
iter:   9  15:10:22  -4.89  -4.19  -612.280734    2      1      
iter:  10  15:12:33  -4.71  -4.32  -612.281876    2      1      
iter:  11  15:14:44  -4.75  -4.42  -612.281322    3      1      
iter:  12  15:16:55  -5.22  -4.43  -612.281812    3      1      
iter:  13  15:19:06  -4.90  -4.41  -612.281849    2      1      
iter:  14  15:21:17  -4.69  -4.30  -612.281853    3      1      
iter:  15  15:23:28  -5.41  -4.25  -612.281093    2      1      
iter:  16  15:25:38  -6.05  -4.37  -612.280741    2      1      
iter:  17  15:27:50  -4.69  -4.31  -612.281909    3      1      
iter:  18  15:29:58  -4.72  -4.44  -612.281625    2      1      
iter:  19  15:32:05  -5.60  -4.66  -612.281519    2      1      
iter:  20  15:34:13  -5.74  -4.83  -612.281209    2      1      
iter:  21  15:36:20  -6.08  -4.87  -612.281519    2      1      
iter:  22  15:38:27  -6.04  -4.95  -612.281271    2      1      
iter:  23  15:40:22  -6.89  -5.04  -612.281294    2      1      
iter:  24  15:42:08  -5.52  -5.08  -612.281160    2      1      
iter:  25  15:43:53  -5.37  -4.84  -612.281328    2      1      
iter:  26  15:45:39  -6.47  -5.04  -612.281259    2      1      
iter:  27  15:47:24  -6.81  -5.23  -612.281207    2      1      
iter:  28  15:49:25  -7.18  -5.38  -612.281257    2      1      
iter:  29  15:51:36  -8.06  -5.32  -612.281258    2      1      

Converged after 29 iterations.

Dipole moment: (-53.287299, -25.402252, -0.322310) |e|*Ang

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

Kinetic:       +665.936643
Potential:     -817.871015
External:        +0.000000
XC:            -491.220434
Entropy (-ST):   -0.419878
Local:          +31.083488
--------------------------
Free energy:   -612.491196
Extrapolated:  -612.281258

Fermi level: -7.00257

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.27864    0.20900
  0   296     -7.23417    0.20227
  0   297     -6.91014    0.06313
  0   298     -6.85227    0.04044

  1   295     -7.27878    0.41804
  1   296     -7.27316    0.41661
  1   297     -6.92056    0.13589
  1   298     -6.87922    0.10026



Forces in eV/Ang:
  0 O    -0.00000    0.00436    2.12207
  1 Ti    0.00000   -0.04500   -3.31645
  2 Ti    0.00000   -0.00273    3.10557
  3 O    -2.41069    0.00191   -0.98188
  4 O     2.41069    0.00191   -0.98188
  5 O     0.00000   -0.00393    1.13255
  6 O    -0.00000    0.00499   -1.71128
  7 Ti    0.00000   -0.00284    2.10727
  8 Ti   -0.00000    0.02764   -0.91415
  9 O    -0.77462    0.06738    0.05557
 10 O     0.77462    0.06738    0.05557
 11 O     0.00000   -0.01307   -1.06858
 12 O    -0.00000    0.01692    0.05329
 13 Ti    0.00000   -0.13387   -0.06688
 14 Ti    0.00000   -0.02558    0.00112
 15 O     0.02474    0.00994    0.01473
 16 O    -0.02474    0.00994    0.01473
 17 O    -0.00000    0.06167    0.16947
 18 O     0.00000   -0.01281    0.01011
 19 Ti   -0.00000    0.07511    0.07608
 20 Ir    0.00000   -0.13702   -0.39836
 21 O    -0.11297    0.16256    0.10462
 22 O     0.11297    0.16256    0.10462
 23 O    -0.00000    0.04586   -0.07052
 24 O     0.00000   -0.00953    2.11098
 25 Ti   -0.00000    0.02370   -3.32630
 26 Ti   -0.00000    0.00305    3.10310
 27 O    -2.40825   -0.00050   -0.98035
 28 O     2.40825   -0.00050   -0.98035
 29 O     0.00000   -0.01668    1.03350
 30 O     0.00000   -0.00644   -1.70869
 31 Ti   -0.00000    0.02547    2.13611
 32 Ti   -0.00000    0.09512   -1.09493
 33 O    -0.83257   -0.04558    0.09686
 34 O     0.83257   -0.04558    0.09686
 35 O     0.00000   -0.02277   -1.05187
 36 O     0.00000   -0.03819    0.04201
 37 Ti   -0.00000    0.08857   -0.06259
 38 Ti   -0.00000    0.02298    0.01858
 39 O     0.01937    0.00257    0.00409
 40 O    -0.01937    0.00257    0.00409
 41 O     0.00000   -0.04148    0.02705
 42 O    -0.00000    0.00669    0.02305
 43 Ti    0.00000   -0.08570    0.09120
 44 Ti    0.00000   -0.22295    0.16651
 45 O    -0.15313   -0.16483    0.11248
 46 O     0.15313   -0.16483    0.11248
 47 O     0.00000   -0.01010    0.01648
 48 O    -0.00000    0.00423    2.10728
 49 Ti   -0.00000    0.02226   -3.28004
 50 Ti   -0.00000    0.00005    3.10534
 51 O    -2.41200   -0.00153   -0.98197
 52 O     2.41200   -0.00153   -0.98197
 53 O    -0.00000    0.01625    0.96461
 54 O    -0.00000    0.00275   -1.70710
 55 Ti    0.00000   -0.01963    2.13023
 56 Ti    0.00000   -0.12988   -0.98019
 57 O    -0.79617   -0.03797    0.05760
 58 O     0.79617   -0.03797    0.05760
 59 O    -0.00000    0.05150   -1.03598
 60 O    -0.00000    0.02231    0.03240
 61 Ti   -0.00000    0.00983    0.00711
 62 Ti   -0.00000    0.00728    0.00018
 63 O     0.00256   -0.01261    0.01224
 64 O    -0.00256   -0.01261    0.01224
 65 O     0.00000   -0.00264    0.01095
 66 O     0.00000    0.00105   -0.01602
 67 Ti   -0.00000    0.03705   -0.01881
 68 Ti    0.00000   -0.00119    0.03504
 69 O    -0.02292    0.00500    0.03879
 70 O     0.02292    0.00500    0.03879
 71 O     0.00000   -0.00716    0.00892
 72 N     0.00000   -0.24072    0.10684
 73 N    -0.00000    0.19035   -0.27820
 74 O    -0.00000    0.29823   -0.13134

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          O         Ti            
           Ti   N 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    1.789884   24.880043    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.456882   23.827969    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.376348   23.635944    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:56:32  -2.44   +inf  -612.264621    3      1      
iter:   2  15:58:43  -3.07  -3.43  -612.307539    3      1      
iter:   3  16:00:54  -3.44  -3.38  -612.286238    3      1      
iter:   4  16:03:05  -3.68  -3.73  -612.287381    2      1      
iter:   5  16:05:17  -3.93  -3.70  -612.276120    3      1      
iter:   6  16:07:28  -4.10  -3.80  -612.296027    3      1      
iter:   7  16:09:40  -3.92  -3.58  -612.275173    3      1      
iter:   8  16:11:51  -4.53  -3.87  -612.280649    3      1      
iter:   9  16:14:02  -4.75  -4.17  -612.278818    3      1      
iter:  10  16:16:14  -4.49  -4.28  -612.280850    2      1      
iter:  11  16:18:21  -4.65  -4.39  -612.280929    3      1      
iter:  12  16:20:29  -5.27  -4.40  -612.280610    3      1      
iter:  13  16:22:36  -5.64  -4.51  -612.280535    2      1      
iter:  14  16:24:43  -5.25  -4.57  -612.279437    2      1      
iter:  15  16:26:50  -5.36  -4.42  -612.281907    3      1      
iter:  16  16:28:58  -5.34  -4.44  -612.280681    2      1      
iter:  17  16:30:46  -6.21  -4.59  -612.280663    2      1      
iter:  18  16:32:31  -5.83  -4.83  -612.280510    2      1      
iter:  19  16:34:16  -6.58  -5.17  -612.280505    2      1      
iter:  20  16:36:14  -6.85  -5.22  -612.280457    2      1      
iter:  21  16:38:25  -7.16  -5.28  -612.280559    2      1      
iter:  22  16:40:36  -7.28  -5.32  -612.280435    2      1      
iter:  23  16:42:47  -7.83  -5.48  -612.280470    2      1      

Converged after 23 iterations.

Dipole moment: (-53.287285, -25.393255, -0.328842) |e|*Ang

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

Kinetic:       +665.861534
Potential:     -817.832691
External:        +0.000000
XC:            -491.181267
Entropy (-ST):   -0.420271
Local:          +31.082090
--------------------------
Free energy:   -612.490605
Extrapolated:  -612.280470

Fermi level: -7.00863

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.28486    0.20902
  0   296     -7.24016    0.20225
  0   297     -6.91647    0.06325
  0   298     -6.85836    0.04045

  1   295     -7.28475    0.41802
  1   296     -7.27923    0.41661
  1   297     -6.92694    0.13618
  1   298     -6.88532    0.10028



Forces in eV/Ang:
  0 O    -0.00000    0.00437    2.12237
  1 Ti    0.00000   -0.04507   -3.31674
  2 Ti    0.00000   -0.00273    3.10529
  3 O    -2.41071    0.00191   -0.98173
  4 O     2.41071    0.00191   -0.98173
  5 O     0.00000   -0.00390    1.13315
  6 O    -0.00000    0.00500   -1.71100
  7 Ti    0.00000   -0.00289    2.10728
  8 Ti   -0.00000    0.02764   -0.91537
  9 O    -0.77474    0.06745    0.05582
 10 O     0.77474    0.06745    0.05582
 11 O     0.00000   -0.01307   -1.06853
 12 O    -0.00000    0.01709    0.05587
 13 Ti    0.00000   -0.13810   -0.06828
 14 Ti    0.00000   -0.02555    0.00207
 15 O     0.02543    0.01022    0.01482
 16 O    -0.02543    0.01022    0.01482
 17 O    -0.00000    0.05591    0.17308
 18 O     0.00000   -0.01299    0.00872
 19 Ti   -0.00000    0.07609    0.08006
 20 Ir    0.00000   -0.11434   -0.43219
 21 O    -0.11823    0.17305    0.11337
 22 O     0.11823    0.17305    0.11337
 23 O    -0.00000    0.04591   -0.07582
 24 O     0.00000   -0.00955    2.11125
 25 Ti   -0.00000    0.02376   -3.32662
 26 Ti   -0.00000    0.00305    3.10281
 27 O    -2.40827   -0.00050   -0.98020
 28 O     2.40827   -0.00050   -0.98020
 29 O     0.00000   -0.01671    1.03398
 30 O     0.00000   -0.00644   -1.70842
 31 Ti   -0.00000    0.02552    2.13612
 32 Ti   -0.00000    0.09512   -1.09572
 33 O    -0.83268   -0.04562    0.09708
 34 O     0.83268   -0.04562    0.09708
 35 O     0.00000   -0.02280   -1.05185
 36 O     0.00000   -0.03898    0.04314
 37 Ti   -0.00000    0.09344   -0.06514
 38 Ti   -0.00000    0.02339    0.02015
 39 O     0.02016    0.00228    0.00415
 40 O    -0.02016    0.00228    0.00415
 41 O     0.00000   -0.04242    0.02652
 42 O    -0.00000    0.00618    0.02116
 43 Ti    0.00000   -0.08700    0.09410
 44 Ti    0.00000   -0.21392    0.17002
 45 O    -0.15708   -0.17552    0.11667
 46 O     0.15708   -0.17552    0.11667
 47 O     0.00000   -0.01031    0.01370
 48 O    -0.00000    0.00425    2.10755
 49 Ti   -0.00000    0.02227   -3.28029
 50 Ti   -0.00000    0.00005    3.10506
 51 O    -2.41204   -0.00153   -0.98182
 52 O     2.41204   -0.00153   -0.98182
 53 O    -0.00000    0.01629    0.96503
 54 O    -0.00000    0.00274   -1.70682
 55 Ti    0.00000   -0.01963    2.13026
 56 Ti    0.00000   -0.12992   -0.98089
 57 O    -0.79630   -0.03798    0.05784
 58 O     0.79630   -0.03798    0.05784
 59 O    -0.00000    0.05152   -1.03596
 60 O    -0.00000    0.02292    0.03292
 61 Ti   -0.00000    0.01009    0.00818
 62 Ti   -0.00000    0.00667    0.00108
 63 O     0.00278   -0.01257    0.01212
 64 O    -0.00278   -0.01257    0.01212
 65 O     0.00000   -0.00150    0.00993
 66 O     0.00000    0.00169   -0.01735
 67 Ti   -0.00000    0.03687   -0.01695
 68 Ti    0.00000   -0.00953    0.04001
 69 O    -0.02272    0.00786    0.03414
 70 O     0.02272    0.00786    0.03414
 71 O     0.00000   -0.00667    0.00588
 72 N     0.00000   -0.28863    0.09954
 73 N    -0.00000    0.16831   -0.24244
 74 O    -0.00000    0.29531   -0.12330

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          O         Ti            
           Ti   N 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    1.784084   24.909147    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.463705   23.852707    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.380752   23.636126    ( 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  16:47:43  -2.43   +inf  -612.264021    3      1      
iter:   2  16:49:54  -3.06  -3.45  -612.303894    3      1      
iter:   3  16:52:06  -3.42  -3.40  -612.284554    3      1      
iter:   4  16:54:16  -3.66  -3.74  -612.285667    2      1      
iter:   5  16:56:29  -3.91  -3.70  -612.275357    3      1      
iter:   6  16:58:39  -4.06  -3.82  -612.292711    3      1      
iter:   7  17:00:51  -3.89  -3.61  -612.274576    3      1      
iter:   8  17:03:03  -4.55  -3.91  -612.278840    3      1      
iter:   9  17:05:14  -4.80  -4.16  -612.277789    3      1      
iter:  10  17:07:20  -4.50  -4.31  -612.279499    2      1      
iter:  11  17:09:28  -4.60  -4.38  -612.279427    3      1      
iter:  12  17:11:36  -5.24  -4.39  -612.279166    3      1      
iter:  13  17:13:43  -5.47  -4.48  -612.279301    2      1      
iter:  14  17:15:43  -5.28  -4.44  -612.278114    3      1      
iter:  15  17:17:27  -5.08  -4.44  -612.279777    3      1      
iter:  16  17:19:13  -5.51  -4.58  -612.279000    3      1      
iter:  17  17:20:59  -6.40  -4.80  -612.278783    2      1      
iter:  18  17:22:44  -5.53  -4.71  -612.278564    2      1      
iter:  19  17:24:36  -5.88  -4.74  -612.279019    2      1      
iter:  20  17:26:47  -6.31  -4.99  -612.279035    2      1      
iter:  21  17:28:58  -6.45  -4.98  -612.279016    2      1      
iter:  22  17:31:10  -6.58  -5.01  -612.278985    2      1      
iter:  23  17:33:21  -6.60  -5.00  -612.279031    2      1      
iter:  24  17:35:32  -7.01  -5.12  -612.278649    2      1      
iter:  25  17:37:43  -6.96  -5.02  -612.279081    2      1      
iter:  26  17:39:53  -6.56  -5.19  -612.279015    2      1      
iter:  27  17:42:05  -7.19  -5.23  -612.278949    2      1      
iter:  28  17:44:16  -7.31  -5.36  -612.278954    2      1      
iter:  29  17:46:27  -7.88  -5.47  -612.278872    2      1      

Converged after 29 iterations.

Dipole moment: (-53.287294, -25.385621, -0.335258) |e|*Ang

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

Kinetic:       +665.752497
Potential:     -817.766224
External:        +0.000000
XC:            -491.137314
Entropy (-ST):   -0.420792
Local:          +31.082565
--------------------------
Free energy:   -612.489268
Extrapolated:  -612.278872

Fermi level: -7.01479

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.29106    0.20903
  0   296     -7.24613    0.20222
  0   297     -6.92293    0.06339
  0   298     -6.86455    0.04046

  1   295     -7.29069    0.41796
  1   296     -7.28526    0.41658
  1   297     -6.93345    0.13652
  1   298     -6.89152    0.10032



Forces in eV/Ang:
  0 O    -0.00000    0.00437    2.12193
  1 Ti    0.00000   -0.04515   -3.31751
  2 Ti    0.00000   -0.00273    3.10468
  3 O    -2.41063    0.00191   -0.98192
  4 O     2.41063    0.00191   -0.98192
  5 O     0.00000   -0.00388    1.13358
  6 O    -0.00000    0.00500   -1.71093
  7 Ti    0.00000   -0.00296    2.10720
  8 Ti   -0.00000    0.02762   -0.91650
  9 O    -0.77489    0.06753    0.05587
 10 O     0.77489    0.06753    0.05587
 11 O     0.00000   -0.01307   -1.06858
 12 O    -0.00000    0.01719    0.05805
 13 Ti    0.00000   -0.14213   -0.07007
 14 Ti    0.00000   -0.02568    0.00225
 15 O     0.02613    0.01055    0.01461
 16 O    -0.02613    0.01055    0.01461
 17 O    -0.00000    0.05043    0.17524
 18 O     0.00000   -0.01337    0.00676
 19 Ti   -0.00000    0.07702    0.08700
 20 Ir    0.00000   -0.09417   -0.46721
 21 O    -0.12330    0.18305    0.12352
 22 O     0.12330    0.18305    0.12352
 23 O    -0.00000    0.04628   -0.07733
 24 O     0.00000   -0.00956    2.11076
 25 Ti   -0.00000    0.02382   -3.32741
 26 Ti   -0.00000    0.00306    3.10221
 27 O    -2.40819   -0.00050   -0.98039
 28 O     2.40819   -0.00050   -0.98039
 29 O     0.00000   -0.01673    1.03428
 30 O     0.00000   -0.00644   -1.70834
 31 Ti   -0.00000    0.02557    2.13602
 32 Ti   -0.00000    0.09511   -1.09646
 33 O    -0.83281   -0.04567    0.09710
 34 O     0.83281   -0.04567    0.09710
 35 O     0.00000   -0.02282   -1.05204
 36 O     0.00000   -0.03980    0.04399
 37 Ti   -0.00000    0.09769   -0.06832
 38 Ti   -0.00000    0.02383    0.02074
 39 O     0.02091    0.00189    0.00384
 40 O    -0.02091    0.00189    0.00384
 41 O     0.00000   -0.04315    0.02487
 42 O    -0.00000    0.00592    0.01887
 43 Ti    0.00000   -0.08848    0.10089
 44 Ti    0.00000   -0.20628    0.17644
 45 O    -0.16097   -0.18608    0.12406
 46 O     0.16097   -0.18608    0.12406
 47 O     0.00000   -0.01113    0.01423
 48 O    -0.00000    0.00427    2.10707
 49 Ti   -0.00000    0.02228   -3.28101
 50 Ti   -0.00000    0.00004    3.10446
 51 O    -2.41195   -0.00153   -0.98201
 52 O     2.41195   -0.00153   -0.98201
 53 O    -0.00000    0.01632    0.96527
 54 O    -0.00000    0.00275   -1.70674
 55 Ti    0.00000   -0.01961    2.13019
 56 Ti    0.00000   -0.12993   -0.98159
 57 O    -0.79645   -0.03797    0.05787
 58 O     0.79645   -0.03797    0.05787
 59 O    -0.00000    0.05155   -1.03611
 60 O    -0.00000    0.02369    0.03317
 61 Ti   -0.00000    0.01061    0.00847
 62 Ti   -0.00000    0.00620    0.00130
 63 O     0.00292   -0.01246    0.01171
 64 O    -0.00292   -0.01246    0.01171
 65 O     0.00000   -0.00046    0.00861
 66 O     0.00000    0.00225   -0.01916
 67 Ti   -0.00000    0.03696   -0.01244
 68 Ti    0.00000   -0.01752    0.04666
 69 O    -0.02243    0.01087    0.03043
 70 O     0.02243    0.01087    0.03043
 71 O     0.00000   -0.00573    0.00574
 72 N     0.00000   -0.26207   -0.01009
 73 N    -0.00000    0.13843   -0.15800
 74 O    -0.00000    0.30885   -0.11610

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          O         Ti            
           Ti   N 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    1.780297   24.937354    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.471473   23.877461    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.385977   23.636279    ( 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  17:51:22  -2.42   +inf  -612.268891    3      1      
iter:   2  17:53:34  -3.08  -3.66  -612.288113    3      1      
iter:   3  17:55:46  -3.42  -3.61  -612.280491    3      1      
iter:   4  17:57:52  -3.65  -3.82  -612.281058    2      1      
iter:   5  18:00:00  -3.94  -3.79  -612.275812    3      1      
iter:   6  18:02:06  -3.94  -3.92  -612.278754    3      1      
iter:   7  18:04:14  -3.94  -4.08  -612.276219    3      1      
iter:   8  18:06:20  -4.64  -4.15  -612.277230    2      1      
iter:   9  18:08:29  -4.97  -4.23  -612.276741    2      1      
iter:  10  18:10:14  -4.63  -4.44  -612.276856    2      1      
iter:  11  18:11:59  -5.02  -4.48  -612.276314    3      1      
iter:  12  18:13:44  -5.17  -4.28  -612.277427    3      1      
iter:  13  18:15:29  -5.20  -4.62  -612.276397    2      1      
iter:  14  18:17:24  -5.75  -4.63  -612.277573    2      1      
iter:  15  18:19:34  -6.16  -4.77  -612.277066    2      1      
iter:  16  18:21:40  -6.86  -4.98  -612.277070    2      1      
iter:  17  18:23:50  -6.11  -5.02  -612.277105    2      1      
iter:  18  18:26:00  -6.63  -5.18  -612.277103    2      1      
iter:  19  18:28:10  -7.29  -5.25  -612.277095    2      1      
iter:  20  18:30:19  -7.44  -5.24  -612.277151    2      1      

Converged after 20 iterations.

Dipole moment: (-53.287290, -25.376830, -0.342254) |e|*Ang

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

Kinetic:       +665.763592
Potential:     -817.799944
External:        +0.000000
XC:            -491.115358
Entropy (-ST):   -0.420929
Local:          +31.085024
--------------------------
Free energy:   -612.487615
Extrapolated:  -612.277151

Fermi level: -7.02095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.29734    0.20904
  0   296     -7.25249    0.20226
  0   297     -6.92927    0.06347
  0   298     -6.87066    0.04044

  1   295     -7.29707    0.41802
  1   296     -7.29160    0.41663
  1   297     -6.93985    0.13674
  1   298     -6.89764    0.10029



Forces in eV/Ang:
  0 O    -0.00000    0.00438    2.12309
  1 Ti    0.00000   -0.04522   -3.31704
  2 Ti    0.00000   -0.00272    3.10485
  3 O    -2.41078    0.00191   -0.98156
  4 O     2.41078    0.00191   -0.98156
  5 O     0.00000   -0.00386    1.13417
  6 O    -0.00000    0.00500   -1.71081
  7 Ti    0.00000   -0.00301    2.10735
  8 Ti   -0.00000    0.02762   -0.91753
  9 O    -0.77504    0.06760    0.05603
 10 O     0.77504    0.06760    0.05603
 11 O     0.00000   -0.01308   -1.06863
 12 O    -0.00000    0.01731    0.06023
 13 Ti    0.00000   -0.14621   -0.07109
 14 Ti    0.00000   -0.02570    0.00346
 15 O     0.02695    0.01089    0.01466
 16 O    -0.02695    0.01089    0.01466
 17 O    -0.00000    0.04579    0.17744
 18 O     0.00000   -0.01355    0.00521
 19 Ti   -0.00000    0.07811    0.09019
 20 Ir    0.00000   -0.07657   -0.49980
 21 O    -0.12891    0.19368    0.13131
 22 O     0.12891    0.19368    0.13131
 23 O    -0.00000    0.04606   -0.08350
 24 O     0.00000   -0.00957    2.11188
 25 Ti   -0.00000    0.02387   -3.32698
 26 Ti   -0.00000    0.00306    3.10238
 27 O    -2.40835   -0.00050   -0.98003
 28 O     2.40835   -0.00050   -0.98003
 29 O     0.00000   -0.01675    1.03474
 30 O     0.00000   -0.00644   -1.70822
 31 Ti   -0.00000    0.02564    2.13615
 32 Ti   -0.00000    0.09513   -1.09704
 33 O    -0.83294   -0.04571    0.09724
 34 O     0.83294   -0.04571    0.09724
 35 O     0.00000   -0.02284   -1.05215
 36 O     0.00000   -0.04053    0.04489
 37 Ti   -0.00000    0.10214   -0.07074
 38 Ti   -0.00000    0.02418    0.02227
 39 O     0.02179    0.00151    0.00386
 40 O    -0.02179    0.00151    0.00386
 41 O     0.00000   -0.04418    0.02319
 42 O    -0.00000    0.00527    0.01660
 43 Ti    0.00000   -0.09074    0.10267
 44 Ti    0.00000   -0.19570    0.17849
 45 O    -0.16484   -0.19753    0.12883
 46 O     0.16484   -0.19753    0.12883
 47 O     0.00000   -0.01153    0.01048
 48 O    -0.00000    0.00427    2.10820
 49 Ti   -0.00000    0.02229   -3.28050
 50 Ti   -0.00000    0.00004    3.10462
 51 O    -2.41212   -0.00153   -0.98165
 52 O     2.41212   -0.00153   -0.98165
 53 O    -0.00000    0.01635    0.96566
 54 O    -0.00000    0.00275   -1.70662
 55 Ti    0.00000   -0.01962    2.13037
 56 Ti    0.00000   -0.12999   -0.98211
 57 O    -0.79661   -0.03797    0.05804
 58 O     0.79661   -0.03797    0.05804
 59 O    -0.00000    0.05157   -1.03621
 60 O    -0.00000    0.02435    0.03348
 61 Ti   -0.00000    0.01100    0.00918
 62 Ti   -0.00000    0.00570    0.00237
 63 O     0.00317   -0.01238    0.01149
 64 O    -0.00317   -0.01238    0.01149
 65 O     0.00000    0.00096    0.00741
 66 O     0.00000    0.00293   -0.02067
 67 Ti   -0.00000    0.03787   -0.01181
 68 Ti    0.00000   -0.02500    0.05116
 69 O    -0.02132    0.01464    0.02436
 70 O     0.02132    0.01464    0.02436
 71 O     0.00000   -0.00499    0.00168
 72 N     0.00000   -0.22194   -0.05067
 73 N    -0.00000    0.13636   -0.09901
 74 O    -0.00000    0.31661   -0.12248

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N O               
          O                       
           Ti   N TiTiO           
        O   O                     
         Ti   O     O             
       Ti   Ti  Ir                
        O   O O   OTi   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    1.780210   24.962135    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.480465   23.900672    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.393072   23.635618    ( 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  18:49:55  -2.48   +inf  -612.273240    3      1      
iter:   2  18:52:00  -3.20  -3.99  -612.278001    2      1      
iter:   3  18:54:06  -3.57  -3.96  -612.277268    2      1      
iter:   4  18:56:12  -3.77  -4.01  -612.276096    2      1      
iter:   5  18:58:18  -3.31  -3.97  -612.275471    3      1      
iter:   6  19:00:21  -4.07  -4.06  -612.275955    2      1      
iter:   7  19:02:04  -3.53  -4.07  -612.277151    3      1      
iter:   8  19:03:48  -4.43  -3.91  -612.275654    3      1      
iter:   9  19:05:30  -3.57  -4.14  -612.276795    3      1      
iter:  10  19:07:29  -4.67  -4.46  -612.276050    3      1      
iter:  11  19:09:40  -4.66  -4.65  -612.276218    2      1      
iter:  12  19:11:49  -4.68  -4.53  -612.275823    2      1      
iter:  13  19:14:00  -4.21  -4.39  -612.276322    3      1      
iter:  14  19:16:11  -5.15  -4.63  -612.276128    2      1      
iter:  15  19:18:22  -4.49  -4.78  -612.275962    3      1      
iter:  16  19:20:33  -5.62  -4.67  -612.275712    2      1      
iter:  17  19:22:44  -4.71  -4.74  -612.276060    2      1      
iter:  18  19:24:56  -5.76  -4.97  -612.275887    2      1      
iter:  19  19:27:08  -5.19  -5.12  -612.275958    2      1      
iter:  20  19:29:20  -6.15  -4.99  -612.275929    2      1      
iter:  21  19:31:31  -5.48  -5.18  -612.275989    2      1      
iter:  22  19:33:41  -6.23  -5.38  -612.275910    2      1      
iter:  23  19:35:52  -5.70  -5.43  -612.275951    2      1      
iter:  24  19:38:01  -7.01  -5.18  -612.275904    2      1      
iter:  25  19:40:10  -5.94  -5.24  -612.275974    2      1      
iter:  26  19:42:13  -6.82  -5.63  -612.275947    2      1      
iter:  27  19:44:19  -6.60  -5.82  -612.275946    2      1      
iter:  28  19:46:25  -6.78  -5.64  -612.275950    2      1      
iter:  29  19:48:30  -7.59  -6.01  -612.275985    2      1      

Converged after 29 iterations.

Dipole moment: (-53.287300, -25.368741, -0.348430) |e|*Ang

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

Kinetic:       +665.994071
Potential:     -818.003110
External:        +0.000000
XC:            -491.140184
Entropy (-ST):   -0.421475
Local:          +31.083977
--------------------------
Free energy:   -612.486722
Extrapolated:  -612.275985

Fermi level: -7.02687

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.30305    0.20902
  0   296     -7.25830    0.20223
  0   297     -6.93549    0.06360
  0   298     -6.87663    0.04046

  1   295     -7.30289    0.41799
  1   296     -7.29738    0.41659
  1   297     -6.94613    0.13709
  1   298     -6.90362    0.10033



Forces in eV/Ang:
  0 O    -0.00000    0.00438    2.12286
  1 Ti    0.00000   -0.04527   -3.31752
  2 Ti    0.00000   -0.00273    3.10435
  3 O    -2.41048    0.00191   -0.98163
  4 O     2.41048    0.00191   -0.98163
  5 O     0.00000   -0.00385    1.13414
  6 O    -0.00000    0.00500   -1.71091
  7 Ti    0.00000   -0.00302    2.10713
  8 Ti   -0.00000    0.02763   -0.91831
  9 O    -0.77519    0.06766    0.05592
 10 O     0.77519    0.06766    0.05592
 11 O     0.00000   -0.01309   -1.06895
 12 O    -0.00000    0.01736    0.06165
 13 Ti    0.00000   -0.15024   -0.07222
 14 Ti    0.00000   -0.02553    0.00467
 15 O     0.02750    0.01122    0.01453
 16 O    -0.02750    0.01122    0.01453
 17 O    -0.00000    0.04147    0.17919
 18 O     0.00000   -0.01409    0.00338
 19 Ti   -0.00000    0.07797    0.09610
 20 Ir    0.00000   -0.05811   -0.53833
 21 O    -0.13262    0.20293    0.14151
 22 O     0.13262    0.20293    0.14151
 23 O    -0.00000    0.04681   -0.08305
 24 O     0.00000   -0.00957    2.11167
 25 Ti   -0.00000    0.02392   -3.32746
 26 Ti   -0.00000    0.00306    3.10186
 27 O    -2.40804   -0.00050   -0.98010
 28 O     2.40804   -0.00050   -0.98010
 29 O     0.00000   -0.01677    1.03457
 30 O     0.00000   -0.00644   -1.70831
 31 Ti   -0.00000    0.02566    2.13598
 32 Ti   -0.00000    0.09511   -1.09743
 33 O    -0.83310   -0.04575    0.09713
 34 O     0.83310   -0.04575    0.09713
 35 O     0.00000   -0.02287   -1.05266
 36 O     0.00000   -0.04134    0.04522
 37 Ti   -0.00000    0.10675   -0.07210
 38 Ti   -0.00000    0.02474    0.02454
 39 O     0.02237    0.00112    0.00371
 40 O    -0.02237    0.00112    0.00371
 41 O     0.00000   -0.04490    0.02272
 42 O    -0.00000    0.00497    0.01468
 43 Ti    0.00000   -0.09027    0.10811
 44 Ti    0.00000   -0.17898    0.14144
 45 O    -0.16751   -0.20688    0.13747
 46 O     0.16751   -0.20688    0.13747
 47 O     0.00000   -0.01375    0.01200
 48 O    -0.00000    0.00428    2.10796
 49 Ti   -0.00000    0.02228   -3.28094
 50 Ti   -0.00000    0.00004    3.10411
 51 O    -2.41181   -0.00153   -0.98172
 52 O     2.41181   -0.00153   -0.98172
 53 O    -0.00000    0.01637    0.96549
 54 O    -0.00000    0.00276   -1.70670
 55 Ti    0.00000   -0.01964    2.13021
 56 Ti    0.00000   -0.13001   -0.98251
 57 O    -0.79678   -0.03797    0.05794
 58 O     0.79678   -0.03797    0.05794
 59 O    -0.00000    0.05162   -1.03664
 60 O    -0.00000    0.02506    0.03337
 61 Ti   -0.00000    0.01096    0.01147
 62 Ti   -0.00000    0.00480    0.00379
 63 O     0.00319   -0.01228    0.01137
 64 O    -0.00319   -0.01228    0.01137
 65 O    -0.00000    0.00183    0.00537
 66 O     0.00000    0.00361   -0.02234
 67 Ti   -0.00000    0.03727   -0.00880
 68 Ti    0.00000   -0.03603    0.05814
 69 O    -0.02095    0.01781    0.01856
 70 O     0.02095    0.01781    0.01856
 71 O     0.00000   -0.00309    0.00193
 72 N     0.00000   -0.19246    0.08355
 73 N    -0.00000    0.02420   -0.24156
 74 O    -0.00000    0.29447   -0.09825

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N O               
          O                       
           Ti   N TiTiO           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ir                
        O   O O   OTi   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    1.780390   24.986287    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.487351   23.923063    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.400578   23.635317    ( 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  20:05:32  -2.53   +inf  -612.266386    3      1      
iter:   2  20:07:15  -3.20  -3.71  -612.285595    3      1      
iter:   3  20:08:56  -3.55  -3.64  -612.277043    3      1      
iter:   4  20:10:42  -3.78  -3.91  -612.277503    2      1      
iter:   5  20:12:53  -4.06  -3.88  -612.271592    3      1      
iter:   6  20:15:03  -3.94  -3.90  -612.276046    2      1      
iter:   7  20:17:13  -4.02  -4.15  -612.273630    3      1      
iter:   8  20:19:23  -4.78  -4.24  -612.274322    2      1      
iter:   9  20:21:35  -5.20  -4.32  -612.274115    2      1      
iter:  10  20:23:45  -5.55  -4.37  -612.273832    2      1      
iter:  11  20:25:56  -4.87  -4.37  -612.273814    2      1      
iter:  12  20:28:06  -5.43  -4.48  -612.274090    2      1      
iter:  13  20:30:12  -5.31  -4.54  -612.274815    2      1      
iter:  14  20:32:17  -6.22  -4.71  -612.274219    2      1      
iter:  15  20:34:23  -5.49  -4.74  -612.274672    2      1      
iter:  16  20:36:28  -6.52  -4.97  -612.274240    2      1      
iter:  17  20:38:34  -6.54  -5.03  -612.274632    2      1      
iter:  18  20:40:39  -7.18  -5.04  -612.274564    2      1      
iter:  19  20:42:32  -6.40  -5.09  -612.274327    2      1      
iter:  20  20:44:15  -6.84  -5.10  -612.274445    2      1      
iter:  21  20:45:58  -6.87  -5.42  -612.274492    2      1      
iter:  22  20:47:43  -7.38  -5.22  -612.274496    2      1      
iter:  23  20:49:26  -7.59  -5.51  -612.274431    2      1      

Converged after 23 iterations.

Dipole moment: (-53.287272, -25.361470, -0.354889) |e|*Ang

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

Kinetic:       +666.072927
Potential:     -818.081480
External:        +0.000000
XC:            -491.136599
Entropy (-ST):   -0.422040
Local:          +31.081741
--------------------------
Free energy:   -612.485452
Extrapolated:  -612.274431

Fermi level: -7.03293

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.30890    0.20899
  0   296     -7.26422    0.20221
  0   297     -6.94185    0.06374
  0   298     -6.88274    0.04048

  1   295     -7.30881    0.41796
  1   296     -7.30328    0.41655
  1   297     -6.95256    0.13743
  1   298     -6.90975    0.10038



Forces in eV/Ang:
  0 O    -0.00000    0.00438    2.12286
  1 Ti    0.00000   -0.04533   -3.31794
  2 Ti    0.00000   -0.00273    3.10419
  3 O    -2.41042    0.00191   -0.98168
  4 O     2.41042    0.00191   -0.98168
  5 O     0.00000   -0.00383    1.13429
  6 O    -0.00000    0.00499   -1.71092
  7 Ti    0.00000   -0.00305    2.10720
  8 Ti   -0.00000    0.02765   -0.91887
  9 O    -0.77525    0.06773    0.05598
 10 O     0.77525    0.06773    0.05598
 11 O     0.00000   -0.01311   -1.06914
 12 O    -0.00000    0.01742    0.06319
 13 Ti    0.00000   -0.15406   -0.07311
 14 Ti    0.00000   -0.02544    0.00556
 15 O     0.02814    0.01157    0.01440
 16 O    -0.02814    0.01157    0.01440
 17 O    -0.00000    0.03833    0.18069
 18 O     0.00000   -0.01434    0.00176
 19 Ti   -0.00000    0.07780    0.10053
 20 Ir    0.00000   -0.04564   -0.57151
 21 O    -0.13593    0.21143    0.14766
 22 O     0.13593    0.21143    0.14766
 23 O    -0.00000    0.04706   -0.08677
 24 O     0.00000   -0.00958    2.11164
 25 Ti   -0.00000    0.02397   -3.32790
 26 Ti   -0.00000    0.00306    3.10170
 27 O    -2.40798   -0.00050   -0.98015
 28 O     2.40798   -0.00050   -0.98015
 29 O     0.00000   -0.01679    1.03458
 30 O     0.00000   -0.00645   -1.70831
 31 Ti   -0.00000    0.02570    2.13607
 32 Ti   -0.00000    0.09510   -1.09761
 33 O    -0.83315   -0.04580    0.09718
 34 O     0.83315   -0.04580    0.09718
 35 O     0.00000   -0.02289   -1.05301
 36 O     0.00000   -0.04204    0.04557
 37 Ti   -0.00000    0.11091   -0.07371
 38 Ti   -0.00000    0.02522    0.02629
 39 O     0.02304    0.00073    0.00357
 40 O    -0.02304    0.00073    0.00357
 41 O     0.00000   -0.04580    0.02124
 42 O    -0.00000    0.00437    0.01278
 43 Ti    0.00000   -0.09053    0.11133
 44 Ti    0.00000   -0.15977    0.11989
 45 O    -0.16949   -0.21594    0.14350
 46 O     0.16949   -0.21594    0.14350
 47 O     0.00000   -0.01476    0.01043
 48 O    -0.00000    0.00429    2.10793
 49 Ti   -0.00000    0.02229   -3.28133
 50 Ti   -0.00000    0.00004    3.10395
 51 O    -2.41176   -0.00153   -0.98177
 52 O     2.41176   -0.00153   -0.98177
 53 O    -0.00000    0.01639    0.96547
 54 O    -0.00000    0.00277   -1.70670
 55 Ti    0.00000   -0.01965    2.13033
 56 Ti    0.00000   -0.13005   -0.98270
 57 O    -0.79686   -0.03796    0.05800
 58 O     0.79686   -0.03796    0.05800
 59 O    -0.00000    0.05166   -1.03693
 60 O    -0.00000    0.02576    0.03331
 61 Ti   -0.00000    0.01119    0.01300
 62 Ti   -0.00000    0.00406    0.00488
 63 O     0.00324   -0.01219    0.01117
 64 O    -0.00324   -0.01219    0.01117
 65 O    -0.00000    0.00298    0.00346
 66 O    -0.00000    0.00442   -0.02387
 67 Ti   -0.00000    0.03725   -0.00621
 68 Ti    0.00000   -0.04621    0.06399
 69 O    -0.01972    0.02146    0.01207
 70 O     0.01972    0.02146    0.01207
 71 O     0.00000   -0.00210   -0.00028
 72 N     0.00000   -0.15931    0.06685
 73 N    -0.00000    0.02479   -0.20292
 74 O    -0.00000    0.23790   -0.07079

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N O               
          O                       
           Ti   N TiTiO           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ir                
        O   O O   OTi   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    1.778942   25.011763    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.494111   23.946184    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.407534   23.635050    ( 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  20:53:29  -2.49   +inf  -612.266452    3      1      
iter:   2  20:55:12  -3.15  -3.72  -612.283924    3      1      
iter:   3  20:57:18  -3.50  -3.66  -612.276669    3      1      
iter:   4  20:59:25  -3.73  -3.90  -612.277071    2      1      
iter:   5  21:01:33  -4.01  -3.87  -612.271697    3      1      
iter:   6  21:03:40  -3.88  -3.90  -612.274739    3      1      
iter:   7  21:05:47  -3.97  -4.17  -612.273297    3      1      
iter:   8  21:07:52  -4.72  -4.23  -612.274012    2      1      
iter:   9  21:09:46  -5.14  -4.31  -612.273720    2      1      
iter:  10  21:11:29  -5.36  -4.40  -612.273399    2      1      
iter:  11  21:13:13  -5.37  -4.42  -612.273164    2      1      
iter:  12  21:14:56  -4.56  -4.44  -612.274886    3      1      
iter:  13  21:17:05  -5.45  -4.41  -612.274506    3      1      
iter:  14  21:19:15  -5.65  -4.57  -612.274338    2      1      
iter:  15  21:21:25  -5.62  -4.66  -612.274478    2      1      
iter:  16  21:23:34  -5.36  -4.68  -612.273746    2      1      
iter:  17  21:25:45  -5.43  -4.88  -612.273963    2      1      
iter:  18  21:27:56  -6.07  -5.18  -612.273948    2      1      
iter:  19  21:30:06  -6.76  -5.29  -612.273979    2      1      
iter:  20  21:32:17  -6.66  -5.40  -612.273987    2      1      
iter:  21  21:34:28  -6.47  -5.41  -612.273972    2      1      
iter:  22  21:36:38  -7.36  -5.51  -612.273979    2      1      
iter:  23  21:38:49  -6.79  -5.62  -612.273960    2      1      
iter:  24  21:40:59  -7.71  -5.61  -612.273996    2      1      

Converged after 24 iterations.

Dipole moment: (-53.287279, -25.354434, -0.361346) |e|*Ang

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

Kinetic:       +666.099058
Potential:     -818.114185
External:        +0.000000
XC:            -491.123425
Entropy (-ST):   -0.422445
Local:          +31.075779
--------------------------
Free energy:   -612.485218
Extrapolated:  -612.273996

Fermi level: -7.03890

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.31479    0.20898
  0   296     -7.27019    0.20221
  0   297     -6.94807    0.06385
  0   298     -6.88872    0.04048

  1   295     -7.31478    0.41796
  1   296     -7.30923    0.41654
  1   297     -6.95883    0.13772
  1   298     -6.91574    0.10040



Forces in eV/Ang:
  0 O    -0.00000    0.00439    2.12309
  1 Ti    0.00000   -0.04539   -3.31801
  2 Ti    0.00000   -0.00273    3.10390
  3 O    -2.41038    0.00191   -0.98156
  4 O     2.41038    0.00191   -0.98156
  5 O     0.00000   -0.00382    1.13464
  6 O    -0.00000    0.00499   -1.71092
  7 Ti    0.00000   -0.00306    2.10731
  8 Ti   -0.00000    0.02766   -0.91945
  9 O    -0.77537    0.06778    0.05603
 10 O     0.77537    0.06778    0.05603
 11 O     0.00000   -0.01311   -1.06933
 12 O    -0.00000    0.01751    0.06473
 13 Ti    0.00000   -0.15757   -0.07381
 14 Ti    0.00000   -0.02537    0.00683
 15 O     0.02875    0.01187    0.01435
 16 O    -0.02875    0.01187    0.01435
 17 O    -0.00000    0.03524    0.18098
 18 O     0.00000   -0.01466   -0.00002
 19 Ti   -0.00000    0.07793    0.10524
 20 Ir    0.00000   -0.03261   -0.60322
 21 O    -0.13977    0.22026    0.15533
 22 O     0.13977    0.22026    0.15533
 23 O    -0.00000    0.04732   -0.08923
 24 O     0.00000   -0.00958    2.11186
 25 Ti   -0.00000    0.02401   -3.32799
 26 Ti   -0.00000    0.00306    3.10139
 27 O    -2.40794   -0.00050   -0.98003
 28 O     2.40794   -0.00050   -0.98003
 29 O     0.00000   -0.01680    1.03482
 30 O     0.00000   -0.00644   -1.70830
 31 Ti   -0.00000    0.02573    2.13619
 32 Ti   -0.00000    0.09507   -1.09782
 33 O    -0.83326   -0.04583    0.09721
 34 O     0.83326   -0.04583    0.09721
 35 O     0.00000   -0.02291   -1.05329
 36 O     0.00000   -0.04267    0.04604
 37 Ti   -0.00000    0.11468   -0.07505
 38 Ti   -0.00000    0.02562    0.02828
 39 O     0.02370    0.00039    0.00352
 40 O    -0.02370    0.00039    0.00352
 41 O     0.00000   -0.04657    0.02027
 42 O    -0.00000    0.00387    0.01069
 43 Ti    0.00000   -0.09102    0.11519
 44 Ti    0.00000   -0.14488    0.09947
 45 O    -0.17230   -0.22546    0.15082
 46 O     0.17230   -0.22546    0.15082
 47 O     0.00000   -0.01623    0.00933
 48 O    -0.00000    0.00430    2.10814
 49 Ti   -0.00000    0.02229   -3.28136
 50 Ti   -0.00000    0.00004    3.10364
 51 O    -2.41172   -0.00153   -0.98166
 52 O     2.41172   -0.00153   -0.98166
 53 O    -0.00000    0.01642    0.96569
 54 O    -0.00000    0.00277   -1.70669
 55 Ti    0.00000   -0.01966    2.13046
 56 Ti    0.00000   -0.13007   -0.98292
 57 O    -0.79698   -0.03796    0.05805
 58 O     0.79698   -0.03796    0.05805
 59 O    -0.00000    0.05169   -1.03717
 60 O    -0.00000    0.02636    0.03336
 61 Ti   -0.00000    0.01141    0.01472
 62 Ti   -0.00000    0.00343    0.00624
 63 O     0.00335   -0.01210    0.01102
 64 O    -0.00335   -0.01210    0.01102
 65 O    -0.00000    0.00401    0.00164
 66 O    -0.00000    0.00505   -0.02554
 67 Ti   -0.00000    0.03731   -0.00415
 68 Ti    0.00000   -0.05595    0.07026
 69 O    -0.01892    0.02497    0.00551
 70 O     0.01892    0.02497    0.00551
 71 O     0.00000   -0.00073   -0.00206
 72 N     0.00000   -0.17276    0.08602
 73 N     0.00000   -0.00329   -0.14613
 74 O    -0.00000    0.19719   -0.02797

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N O               
          O                       
           Ti   N TiTiO           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ir                
        O   O O   OTi   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    1.776763   25.037527    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.500435   23.969433    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.414376   23.634816    ( 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  21:45:57  -2.48   +inf  -612.262895    3      1      
iter:   2  21:48:07  -3.14  -3.64  -612.286256    3      1      
iter:   3  21:50:20  -3.49  -3.58  -612.275668    3      1      
iter:   4  21:52:31  -3.74  -3.88  -612.276187    2      1      
iter:   5  21:54:43  -4.05  -3.85  -612.269341    3      1      
iter:   6  21:56:54  -3.99  -3.85  -612.275108    3      1      
iter:   7  21:58:54  -3.99  -4.03  -612.271104    3      1      
iter:   8  22:01:00  -4.71  -4.16  -612.272275    2      1      
iter:   9  22:03:06  -5.09  -4.27  -612.272347    2      1      
iter:  10  22:05:12  -4.92  -4.43  -612.272487    2      1      
iter:  11  22:07:19  -4.74  -4.56  -612.272161    3      1      
iter:  12  22:09:25  -5.27  -4.47  -612.273068    2      1      
iter:  13  22:11:30  -5.47  -4.46  -612.273549    2      1      
iter:  14  22:13:36  -5.89  -4.40  -612.272149    2      1      
iter:  15  22:15:20  -6.56  -4.56  -612.272355    2      1      
iter:  16  22:17:04  -5.63  -4.59  -612.272917    2      1      
iter:  17  22:18:46  -5.48  -4.51  -612.273154    2      1      
iter:  18  22:20:30  -5.67  -4.58  -612.272404    2      1      
iter:  19  22:22:39  -6.09  -4.86  -612.272554    2      1      
iter:  20  22:24:50  -6.38  -5.12  -612.272408    2      1      
iter:  21  22:27:00  -6.34  -5.12  -612.272882    2      1      
iter:  22  22:29:11  -6.54  -5.09  -612.272576    2      1      
iter:  23  22:31:22  -6.92  -5.32  -612.272592    2      1      
iter:  24  22:33:33  -7.03  -5.35  -612.272623    2      1      
iter:  25  22:35:46  -7.43  -5.44  -612.272615    2      1      

Converged after 25 iterations.

Dipole moment: (-53.287275, -25.347752, -0.368207) |e|*Ang

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

Kinetic:       +666.095451
Potential:     -818.122927
External:        +0.000000
XC:            -491.104646
Entropy (-ST):   -0.422917
Local:          +31.070965
--------------------------
Free energy:   -612.484073
Extrapolated:  -612.272615

Fermi level: -7.04532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.32101    0.20896
  0   296     -7.27654    0.20220
  0   297     -6.95475    0.06397
  0   298     -6.89518    0.04049

  1   295     -7.32115    0.41795
  1   296     -7.31554    0.41651
  1   297     -6.96556    0.13802
  1   298     -6.92222    0.10044



Forces in eV/Ang:
  0 O    -0.00000    0.00439    2.12336
  1 Ti    0.00000   -0.04544   -3.31818
  2 Ti    0.00000   -0.00273    3.10368
  3 O    -2.41025    0.00191   -0.98156
  4 O     2.41025    0.00191   -0.98156
  5 O     0.00000   -0.00380    1.13475
  6 O    -0.00000    0.00498   -1.71095
  7 Ti    0.00000   -0.00308    2.10734
  8 Ti   -0.00000    0.02767   -0.91999
  9 O    -0.77546    0.06784    0.05603
 10 O     0.77546    0.06784    0.05603
 11 O     0.00000   -0.01312   -1.06951
 12 O    -0.00000    0.01762    0.06614
 13 Ti    0.00000   -0.16100   -0.07454
 14 Ti    0.00000   -0.02528    0.00782
 15 O     0.02936    0.01219    0.01425
 16 O    -0.02936    0.01219    0.01425
 17 O    -0.00000    0.03260    0.18075
 18 O     0.00000   -0.01493   -0.00161
 19 Ti   -0.00000    0.07791    0.10972
 20 Ir    0.00000   -0.02133   -0.63483
 21 O    -0.14320    0.22838    0.16196
 22 O     0.14320    0.22838    0.16196
 23 O    -0.00000    0.04769   -0.09200
 24 O     0.00000   -0.00959    2.11211
 25 Ti   -0.00000    0.02405   -3.32817
 26 Ti   -0.00000    0.00306    3.10117
 27 O    -2.40782   -0.00051   -0.98003
 28 O     2.40782   -0.00051   -0.98003
 29 O     0.00000   -0.01682    1.03483
 30 O     0.00000   -0.00644   -1.70833
 31 Ti   -0.00000    0.02576    2.13625
 32 Ti   -0.00000    0.09506   -1.09802
 33 O    -0.83335   -0.04587    0.09720
 34 O     0.83335   -0.04587    0.09720
 35 O     0.00000   -0.02294   -1.05363
 36 O     0.00000   -0.04330    0.04646
 37 Ti   -0.00000    0.11839   -0.07646
 38 Ti   -0.00000    0.02605    0.03004
 39 O     0.02437    0.00005    0.00342
 40 O    -0.02437    0.00005    0.00342
 41 O     0.00000   -0.04740    0.01942
 42 O    -0.00000    0.00338    0.00873
 43 Ti    0.00000   -0.09138    0.11894
 44 Ti    0.00000   -0.13048    0.08291
 45 O    -0.17499   -0.23398    0.15754
 46 O     0.17499   -0.23398    0.15754
 47 O     0.00000   -0.01746    0.00824
 48 O    -0.00000    0.00430    2.10839
 49 Ti   -0.00000    0.02230   -3.28150
 50 Ti   -0.00000    0.00004    3.10343
 51 O    -2.41159   -0.00153   -0.98165
 52 O     2.41159   -0.00153   -0.98165
 53 O    -0.00000    0.01644    0.96567
 54 O    -0.00000    0.00277   -1.70671
 55 Ti    0.00000   -0.01968    2.13055
 56 Ti    0.00000   -0.13010   -0.98310
 57 O    -0.79710   -0.03795    0.05804
 58 O     0.79710   -0.03795    0.05804
 59 O    -0.00000    0.05173   -1.03746
 60 O    -0.00000    0.02693    0.03335
 61 Ti   -0.00000    0.01160    0.01619
 62 Ti   -0.00000    0.00275    0.00741
 63 O     0.00348   -0.01204    0.01082
 64 O    -0.00348   -0.01204    0.01082
 65 O    -0.00000    0.00501   -0.00008
 66 O    -0.00000    0.00571   -0.02709
 67 Ti   -0.00000    0.03734   -0.00202
 68 Ti    0.00000   -0.06496    0.07576
 69 O    -0.01821    0.02786   -0.00071
 70 O     0.01821    0.02786   -0.00071
 71 O     0.00000    0.00043   -0.00392
 72 N     0.00000   -0.17961    0.03037
 73 N    -0.00000    0.00102   -0.19083
 74 O    -0.00000    0.18157   -0.00159

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N O               
          O                       
           Ti   N TiTiO           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ir                
        O   O O   OTi   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    1.778725   25.023895    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.496477   23.957464    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.411936   23.635191    ( 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  22:40:40  -2.99   +inf  -612.282860    3      1      
iter:   2  22:42:51  -3.61  -3.72  -612.264196    3      1      
iter:   3  22:45:02  -3.94  -3.65  -612.273607    3      1      
iter:   4  22:47:13  -4.21  -4.06  -612.273508    2      1      
iter:   5  22:49:24  -4.24  -4.07  -612.272722    2      1      
iter:   6  22:51:34  -3.50  -4.03  -612.270883    3      1      
iter:   7  22:53:47  -4.20  -3.92  -612.274476    3      1      
iter:   8  22:55:58  -4.42  -4.11  -612.274694    2      1      
iter:   9  22:58:09  -4.93  -4.07  -612.274439    2      1      
iter:  10  23:00:20  -5.27  -4.03  -612.274388    2      1      
iter:  11  23:02:32  -5.70  -4.02  -612.274033    3      1      
iter:  12  23:04:43  -4.76  -4.08  -612.276691    3      1      
iter:  13  23:06:55  -3.82  -3.88  -612.275864    3      1      
iter:  14  23:09:07  -4.64  -4.05  -612.274033    2      1      
iter:  15  23:11:17  -4.33  -4.20  -612.274899    3      1      
iter:  16  23:13:22  -5.07  -4.21  -612.273851    3      1      
iter:  17  23:15:26  -5.28  -4.30  -612.273675    2      1      
iter:  18  23:17:32  -4.23  -4.25  -612.274125    3      1      
iter:  19  23:19:38  -5.14  -4.34  -612.273249    2      1      
iter:  20  23:21:44  -4.39  -4.42  -612.273946    3      1      
iter:  21  23:23:51  -5.00  -4.42  -612.273813    2      1      
iter:  22  23:25:41  -4.74  -4.40  -612.273756    3      1      
iter:  23  23:27:25  -5.34  -4.66  -612.273375    2      1      
iter:  24  23:29:07  -4.98  -4.82  -612.273444    2      1      
iter:  25  23:30:51  -6.01  -4.77  -612.273434    2      1      
iter:  26  23:32:59  -6.22  -4.93  -612.273617    2      1      
iter:  27  23:35:09  -6.26  -4.97  -612.273529    2      1      
iter:  28  23:37:20  -6.88  -5.06  -612.273563    2      1      
iter:  29  23:39:29  -7.04  -5.11  -612.273614    2      1      
iter:  30  23:41:41  -7.00  -5.18  -612.273742    2      1      
iter:  31  23:43:52  -6.55  -5.17  -612.273459    2      1      
iter:  32  23:46:03  -7.33  -5.15  -612.273643    2      1      
iter:  33  23:48:12  -7.90  -5.34  -612.273532    2      1      

Converged after 33 iterations.

Dipole moment: (-53.287287, -25.351776, -0.364666) |e|*Ang

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

Kinetic:       +666.084036
Potential:     -818.106355
External:        +0.000000
XC:            -491.112306
Entropy (-ST):   -0.422884
Local:          +31.072534
--------------------------
Free energy:   -612.484974
Extrapolated:  -612.273532

Fermi level: -7.04230

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.31803    0.20896
  0   296     -7.27336    0.20217
  0   297     -6.95166    0.06394
  0   298     -6.89219    0.04050

  1   295     -7.31795    0.41790
  1   296     -7.31242    0.41649
  1   297     -6.96245    0.13793
  1   298     -6.91922    0.10046



Forces in eV/Ang:
  0 O    -0.00000    0.00439    2.12267
  1 Ti    0.00000   -0.04541   -3.31817
  2 Ti    0.00000   -0.00272    3.10378
  3 O    -2.41031    0.00191   -0.98149
  4 O     2.41031    0.00191   -0.98149
  5 O     0.00000   -0.00381    1.13486
  6 O    -0.00000    0.00499   -1.71071
  7 Ti    0.00000   -0.00309    2.10722
  8 Ti   -0.00000    0.02767   -0.91986
  9 O    -0.77540    0.06780    0.05606
 10 O     0.77540    0.06780    0.05606
 11 O     0.00000   -0.01311   -1.06930
 12 O    -0.00000    0.01757    0.06537
 13 Ti    0.00000   -0.15947   -0.07427
 14 Ti    0.00000   -0.02533    0.00708
 15 O     0.02904    0.01200    0.01430
 16 O    -0.02904    0.01200    0.01430
 17 O    -0.00000    0.03410    0.18057
 18 O     0.00000   -0.01460   -0.00087
 19 Ti   -0.00000    0.07783    0.10796
 20 Ir    0.00000   -0.02901   -0.61906
 21 O    -0.14183    0.22454    0.15898
 22 O     0.14183    0.22454    0.15898
 23 O    -0.00000    0.04739   -0.08967
 24 O     0.00000   -0.00960    2.11138
 25 Ti   -0.00000    0.02403   -3.32815
 26 Ti   -0.00000    0.00306    3.10127
 27 O    -2.40787   -0.00050   -0.97996
 28 O     2.40787   -0.00050   -0.97996
 29 O     0.00000   -0.01682    1.03496
 30 O     0.00000   -0.00644   -1.70809
 31 Ti   -0.00000    0.02576    2.13612
 32 Ti   -0.00000    0.09509   -1.09803
 33 O    -0.83329   -0.04585    0.09724
 34 O     0.83329   -0.04585    0.09724
 35 O     0.00000   -0.02291   -1.05330
 36 O     0.00000   -0.04292    0.04625
 37 Ti   -0.00000    0.11668   -0.07606
 38 Ti   -0.00000    0.02589    0.02888
 39 O     0.02400    0.00027    0.00347
 40 O    -0.02400    0.00027    0.00347
 41 O     0.00000   -0.04699    0.01917
 42 O    -0.00000    0.00353    0.00935
 43 Ti    0.00000   -0.09162    0.11733
 44 Ti    0.00000   -0.13629    0.10297
 45 O    -0.17351   -0.23007    0.15573
 46 O     0.17351   -0.23007    0.15573
 47 O     0.00000   -0.01730    0.00936
 48 O    -0.00000    0.00432    2.10767
 49 Ti   -0.00000    0.02229   -3.28150
 50 Ti   -0.00000    0.00004    3.10352
 51 O    -2.41165   -0.00153   -0.98158
 52 O     2.41165   -0.00153   -0.98158
 53 O    -0.00000    0.01643    0.96581
 54 O    -0.00000    0.00277   -1.70648
 55 Ti    0.00000   -0.01967    2.13043
 56 Ti    0.00000   -0.13012   -0.98311
 57 O    -0.79703   -0.03796    0.05809
 58 O     0.79703   -0.03796    0.05809
 59 O    -0.00000    0.05169   -1.03716
 60 O    -0.00000    0.02661    0.03334
 61 Ti   -0.00000    0.01152    0.01509
 62 Ti   -0.00000    0.00302    0.00659
 63 O     0.00341   -0.01209    0.01086
 64 O    -0.00341   -0.01209    0.01086
 65 O    -0.00000    0.00455    0.00076
 66 O    -0.00000    0.00540   -0.02651
 67 Ti   -0.00000    0.03787   -0.00295
 68 Ti    0.00000   -0.05986    0.07370
 69 O    -0.01810    0.02670    0.00152
 70 O     0.01810    0.02670    0.00152
 71 O     0.00000    0.00034   -0.00252
 72 N     0.00000   -0.17420    0.09947
 73 N     0.00000   -0.00644   -0.20324
 74 O    -0.00000    0.18872   -0.01947

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N O               
          O                       
           Ti   N TiTiO           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ir                
        O   O O   OTi   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    1.785100   24.993105    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.486059   23.930613    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.408169   23.636362    ( 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  23:53:08  -2.29   +inf  -612.298600    3      1      
iter:   2  23:55:19  -2.91  -3.36  -612.255442    3      1      
iter:   3  23:57:32  -3.25  -3.28  -612.277306    3      1      
iter:   4  23:59:44  -3.51  -3.77  -612.277411    2      1      
iter:   5  00:01:56  -3.65  -3.76  -612.271074    3      1      
iter:   6  00:04:08  -3.48  -3.67  -612.287538    3      1      
iter:   7  00:06:18  -3.00  -3.59  -612.293168    3      1      
iter:   8  00:08:30  -2.93  -3.45  -612.291339    3      1      
iter:   9  00:10:43  -3.01  -3.50  -612.277622    3      1      
iter:  10  00:12:56  -3.04  -3.66  -612.275335    2      1      
iter:  11  00:14:51  -3.34  -3.79  -612.272867    3      1      
iter:  12  00:16:43  -3.36  -3.98  -612.273204    3      1      
iter:  13  00:18:35  -3.92  -4.14  -612.274095    2      1      
iter:  14  00:20:23  -4.22  -4.22  -612.273528    3      1      
iter:  15  00:22:12  -3.72  -4.23  -612.273841    3      1      
iter:  16  00:24:01  -4.83  -4.28  -612.273763    3      1      
iter:  17  00:25:51  -4.75  -4.57  -612.273392    2      1      
iter:  18  00:27:40  -4.78  -4.52  -612.274251    3      1      
iter:  19  00:29:23  -5.51  -4.61  -612.273545    2      1      
iter:  20  00:30:56  -6.26  -4.76  -612.273862    2      1      
iter:  21  00:32:28  -5.12  -4.76  -612.273561    2      1      
iter:  22  00:34:01  -5.25  -4.71  -612.273506    2      1      
iter:  23  00:35:34  -6.33  -4.88  -612.273480    2      1      
iter:  24  00:37:06  -5.55  -4.99  -612.273683    2      1      
iter:  25  00:38:50  -6.23  -5.07  -612.273532    2      1      
iter:  26  00:40:41  -5.82  -5.23  -612.273722    2      1      
iter:  27  00:42:33  -6.85  -5.13  -612.273629    2      1      
iter:  28  00:44:24  -6.10  -5.17  -612.273677    2      1      
iter:  29  00:46:15  -7.00  -5.31  -612.273656    2      1      
iter:  30  00:48:06  -6.60  -5.51  -612.273658    2      1      
iter:  31  00:49:57  -6.93  -5.55  -612.273626    2      1      
iter:  32  00:51:49  -6.76  -5.78  -612.273654    2      1      
iter:  33  00:53:41  -7.86  -5.70  -612.273602    2      1      

Converged after 33 iterations.

Dipole moment: (-53.287278, -25.361081, -0.357668) |e|*Ang

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

Kinetic:       +665.886690
Potential:     -817.939158
External:        +0.000000
XC:            -491.090247
Entropy (-ST):   -0.422403
Local:          +31.080316
--------------------------
Free energy:   -612.484803
Extrapolated:  -612.273602

Fermi level: -7.03561

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.31144    0.20897
  0   296     -7.26683    0.20220
  0   297     -6.94471    0.06382
  0   298     -6.88545    0.04048

  1   295     -7.31142    0.41794
  1   296     -7.30586    0.41652
  1   297     -6.95544    0.13763
  1   298     -6.91248    0.10042



Forces in eV/Ang:
  0 O    -0.00000    0.00439    2.12284
  1 Ti    0.00000   -0.04535   -3.31769
  2 Ti    0.00000   -0.00272    3.10399
  3 O    -2.41037    0.00191   -0.98169
  4 O     2.41037    0.00191   -0.98169
  5 O     0.00000   -0.00383    1.13434
  6 O    -0.00000    0.00499   -1.71098
  7 Ti    0.00000   -0.00306    2.10724
  8 Ti   -0.00000    0.02765   -0.91895
  9 O    -0.77531    0.06774    0.05590
 10 O     0.77531    0.06774    0.05590
 11 O     0.00000   -0.01310   -1.06932
 12 O    -0.00000    0.01751    0.06352
 13 Ti    0.00000   -0.15570   -0.07324
 14 Ti    0.00000   -0.02542    0.00610
 15 O     0.02834    0.01168    0.01429
 16 O    -0.02834    0.01168    0.01429
 17 O    -0.00000    0.03870    0.17962
 18 O     0.00000   -0.01428    0.00100
 19 Ti   -0.00000    0.07705    0.10260
 20 Ir    0.00000   -0.04929   -0.58309
 21 O    -0.13725    0.21508    0.14973
 22 O     0.13725    0.21508    0.14973
 23 O    -0.00000    0.04760   -0.08656
 24 O     0.00000   -0.00958    2.11161
 25 Ti   -0.00000    0.02398   -3.32766
 26 Ti   -0.00000    0.00306    3.10150
 27 O    -2.40793   -0.00050   -0.98016
 28 O     2.40793   -0.00050   -0.98016
 29 O     0.00000   -0.01679    1.03460
 30 O     0.00000   -0.00644   -1.70837
 31 Ti   -0.00000    0.02573    2.13612
 32 Ti   -0.00000    0.09510   -1.09751
 33 O    -0.83320   -0.04581    0.09709
 34 O     0.83320   -0.04581    0.09709
 35 O     0.00000   -0.02289   -1.05320
 36 O     0.00000   -0.04222    0.04554
 37 Ti   -0.00000    0.11225   -0.07424
 38 Ti   -0.00000    0.02543    0.02724
 39 O     0.02323    0.00062    0.00342
 40 O    -0.02323    0.00062    0.00342
 41 O     0.00000   -0.04606    0.02064
 42 O    -0.00000    0.00399    0.01153
 43 Ti    0.00000   -0.09040    0.11299
 44 Ti    0.00000   -0.14485    0.14335
 45 O    -0.17065   -0.21844    0.15111
 46 O     0.17065   -0.21844    0.15111
 47 O     0.00000   -0.01629    0.01009
 48 O    -0.00000    0.00429    2.10790
 49 Ti   -0.00000    0.02229   -3.28105
 50 Ti   -0.00000    0.00004    3.10375
 51 O    -2.41170   -0.00153   -0.98178
 52 O     2.41170   -0.00153   -0.98178
 53 O    -0.00000    0.01641    0.96548
 54 O    -0.00000    0.00276   -1.70675
 55 Ti    0.00000   -0.01966    2.13040
 56 Ti    0.00000   -0.13007   -0.98263
 57 O    -0.79692   -0.03796    0.05793
 58 O     0.79692   -0.03796    0.05793
 59 O    -0.00000    0.05166   -1.03711
 60 O    -0.00000    0.02597    0.03318
 61 Ti   -0.00000    0.01152    0.01376
 62 Ti   -0.00000    0.00373    0.00552
 63 O     0.00325   -0.01214    0.01092
 64 O    -0.00325   -0.01214    0.01092
 65 O    -0.00000    0.00347    0.00203
 66 O    -0.00000    0.00471   -0.02473
 67 Ti   -0.00000    0.03751   -0.00488
 68 Ti    0.00000   -0.05061    0.06856
 69 O    -0.01983    0.02216    0.00617
 70 O     0.01983    0.02216    0.00617
 71 O     0.00000   -0.00114   -0.00106
 72 N     0.00000   -0.20196   -0.06033
 73 N    -0.00000    0.06608   -0.10532
 74 O    -0.00000    0.19794   -0.07024

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N O               
          O                       
           Ti   N TiTiO           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ir                
        O   O O   OTi   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    1.785438   24.993862    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.485238   23.932173    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.409948   23.636728    ( 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  00:57:51  -4.63   +inf  -612.276401    2      1      
iter:   2  00:59:43  -5.19  -4.27  -612.270093    3      1      
iter:   3  01:01:35  -5.53  -4.19  -612.273459    3      1      
iter:   4  01:03:27  -5.78  -4.79  -612.273452    2      1      
iter:   5  01:05:20  -5.96  -4.82  -612.273748    2      1      
iter:   6  01:07:12  -5.67  -4.92  -612.273451    2      1      
iter:   7  01:09:04  -6.30  -5.08  -612.273583    2      1      
iter:   8  01:10:57  -6.44  -5.13  -612.273586    2      1      
iter:   9  01:12:48  -6.65  -5.09  -612.273572    2      1      
iter:  10  01:14:40  -6.48  -5.06  -612.273763    2      1      
iter:  11  01:16:25  -7.20  -5.06  -612.273614    2      1      
iter:  12  01:18:14  -6.96  -5.22  -612.273617    2      1      
iter:  13  01:20:03  -7.18  -5.31  -612.273583    2      1      
iter:  14  01:21:52  -7.39  -5.46  -612.273496    2      1      
iter:  15  01:23:41  -7.66  -5.49  -612.273609    2      1      

Converged after 15 iterations.

Dipole moment: (-53.287274, -25.361251, -0.358501) |e|*Ang

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

Kinetic:       +665.937136
Potential:     -817.980228
External:        +0.000000
XC:            -491.099855
Entropy (-ST):   -0.422328
Local:          +31.080501
--------------------------
Free energy:   -612.484773
Extrapolated:  -612.273609

Fermi level: -7.03619

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.31196    0.20897
  0   296     -7.26754    0.20222
  0   297     -6.94529    0.06382
  0   298     -6.88598    0.04047

  1   295     -7.31215    0.41798
  1   296     -7.30652    0.41654
  1   297     -6.95602    0.13763
  1   298     -6.91301    0.10039



Forces in eV/Ang:
  0 O    -0.00000    0.00439    2.12310
  1 Ti    0.00000   -0.04535   -3.31766
  2 Ti    0.00000   -0.00272    3.10428
  3 O    -2.41042    0.00191   -0.98149
  4 O     2.41042    0.00191   -0.98149
  5 O     0.00000   -0.00383    1.13447
  6 O    -0.00000    0.00499   -1.71101
  7 Ti    0.00000   -0.00306    2.10748
  8 Ti   -0.00000    0.02766   -0.91873
  9 O    -0.77530    0.06774    0.05602
 10 O     0.77530    0.06774    0.05602
 11 O     0.00000   -0.01310   -1.06929
 12 O    -0.00000    0.01755    0.06370
 13 Ti    0.00000   -0.15580   -0.07323
 14 Ti    0.00000   -0.02541    0.00609
 15 O     0.02843    0.01177    0.01432
 16 O    -0.02843    0.01177    0.01432
 17 O    -0.00000    0.03896    0.18021
 18 O     0.00000   -0.01425    0.00087
 19 Ti   -0.00000    0.07683    0.10284
 20 Ir    0.00000   -0.05065   -0.58666
 21 O    -0.13754    0.21583    0.14971
 22 O     0.13754    0.21583    0.14971
 23 O    -0.00000    0.04778   -0.08734
 24 O     0.00000   -0.00958    2.11189
 25 Ti   -0.00000    0.02398   -3.32763
 26 Ti   -0.00000    0.00306    3.10178
 27 O    -2.40798   -0.00050   -0.97996
 28 O     2.40798   -0.00050   -0.97996
 29 O     0.00000   -0.01679    1.03473
 30 O     0.00000   -0.00644   -1.70839
 31 Ti   -0.00000    0.02574    2.13637
 32 Ti   -0.00000    0.09508   -1.09728
 33 O    -0.83319   -0.04581    0.09721
 34 O     0.83319   -0.04581    0.09721
 35 O     0.00000   -0.02290   -1.05319
 36 O     0.00000   -0.04227    0.04558
 37 Ti   -0.00000    0.11228   -0.07434
 38 Ti   -0.00000    0.02541    0.02724
 39 O     0.02334    0.00056    0.00347
 40 O    -0.02334    0.00056    0.00347
 41 O     0.00000   -0.04617    0.02059
 42 O    -0.00000    0.00391    0.01132
 43 Ti    0.00000   -0.09057    0.11310
 44 Ti    0.00000   -0.14241    0.15466
 45 O    -0.17122   -0.21856    0.15278
 46 O     0.17122   -0.21856    0.15278
 47 O     0.00000   -0.01651    0.00980
 48 O    -0.00000    0.00429    2.10817
 49 Ti   -0.00000    0.02229   -3.28102
 50 Ti   -0.00000    0.00004    3.10403
 51 O    -2.41176   -0.00153   -0.98159
 52 O     2.41176   -0.00153   -0.98159
 53 O    -0.00000    0.01641    0.96561
 54 O    -0.00000    0.00276   -1.70679
 55 Ti    0.00000   -0.01968    2.13063
 56 Ti    0.00000   -0.13007   -0.98241
 57 O    -0.79690   -0.03796    0.05805
 58 O     0.79690   -0.03796    0.05805
 59 O    -0.00000    0.05167   -1.03710
 60 O    -0.00000    0.02602    0.03316
 61 Ti   -0.00000    0.01157    0.01369
 62 Ti   -0.00000    0.00373    0.00547
 63 O     0.00327   -0.01215    0.01092
 64 O    -0.00327   -0.01215    0.01092
 65 O    -0.00000    0.00353    0.00184
 66 O    -0.00000    0.00478   -0.02485
 67 Ti   -0.00000    0.03773   -0.00448
 68 Ti    0.00000   -0.05120    0.06893
 69 O    -0.01995    0.02189    0.00486
 70 O     0.01995    0.02189    0.00486
 71 O     0.00000   -0.00118   -0.00140
 72 N     0.00000   -0.18763    0.01499
 73 N    -0.00000    0.06246   -0.17601
 74 O    -0.00000    0.19189   -0.07841

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N O               
          O                       
           Ti   N TiTiO           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ir                
        O   O O   OTi   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    1.787406   25.011822    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.488816   23.951266    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.419124   23.637756    ( 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  01:34:15  -2.69   +inf  -612.270899    3      1      
iter:   2  01:36:07  -3.39  -4.03  -612.275910    2      1      
iter:   3  01:37:59  -3.76  -3.99  -612.274242    2      1      
iter:   4  01:39:51  -3.97  -4.09  -612.273812    2      1      
iter:   5  01:41:44  -3.95  -4.06  -612.272911    3      1      
iter:   6  01:43:36  -4.37  -4.32  -612.273164    2      1      
iter:   7  01:45:30  -4.68  -4.39  -612.273465    2      1      
iter:   8  01:47:23  -4.79  -4.53  -612.273768    2      1      
iter:   9  01:49:17  -5.17  -4.53  -612.273380    2      1      
iter:  10  01:51:11  -5.72  -4.52  -612.272286    2      1      
iter:  11  01:53:05  -5.60  -4.44  -612.273039    2      1      
iter:  12  01:54:58  -5.67  -4.56  -612.273165    2      1      
iter:  13  01:56:51  -5.99  -4.49  -612.273673    2      1      
iter:  14  01:58:44  -5.84  -4.57  -612.274551    2      1      
iter:  15  02:00:36  -5.65  -4.49  -612.272299    2      1      
iter:  16  02:02:28  -5.45  -4.58  -612.273319    2      1      
iter:  17  02:04:20  -6.27  -4.91  -612.273337    2      1      
iter:  18  02:06:13  -6.67  -5.07  -612.273381    2      1      
iter:  19  02:08:05  -6.04  -5.10  -612.273382    2      1      
iter:  20  02:09:54  -6.80  -5.29  -612.273455    2      1      
iter:  21  02:11:45  -6.86  -5.26  -612.273334    2      1      
iter:  22  02:13:35  -7.56  -5.34  -612.273369    2      1      

Converged after 22 iterations.

Dipole moment: (-53.287272, -25.356380, -0.365290) |e|*Ang

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

Kinetic:       +666.142146
Potential:     -818.154769
External:        +0.000000
XC:            -491.124958
Entropy (-ST):   -0.422876
Local:          +31.075649
--------------------------
Free energy:   -612.484807
Extrapolated:  -612.273369

Fermi level: -7.04263

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.31830    0.20895
  0   296     -7.27384    0.20220
  0   297     -6.95200    0.06395
  0   298     -6.89246    0.04048

  1   295     -7.31845    0.41795
  1   296     -7.31283    0.41651
  1   297     -6.96278    0.13793
  1   298     -6.91953    0.10045



Forces in eV/Ang:
  0 O    -0.00000    0.00439    2.12315
  1 Ti    0.00000   -0.04540   -3.31791
  2 Ti    0.00000   -0.00272    3.10380
  3 O    -2.41033    0.00191   -0.98157
  4 O     2.41033    0.00191   -0.98157
  5 O     0.00000   -0.00381    1.13458
  6 O    -0.00000    0.00499   -1.71098
  7 Ti    0.00000   -0.00305    2.10732
  8 Ti   -0.00000    0.02771   -0.91944
  9 O    -0.77540    0.06780    0.05597
 10 O     0.77540    0.06780    0.05597
 11 O     0.00000   -0.01310   -1.06952
 12 O    -0.00000    0.01769    0.06489
 13 Ti    0.00000   -0.15889   -0.07353
 14 Ti    0.00000   -0.02529    0.00745
 15 O     0.02891    0.01204    0.01434
 16 O    -0.02891    0.01204    0.01434
 17 O    -0.00000    0.03759    0.18002
 18 O     0.00000   -0.01429   -0.00057
 19 Ti   -0.00000    0.07660    0.10577
 20 Ir    0.00000   -0.04610   -0.61212
 21 O    -0.14041    0.22273    0.15419
 22 O     0.14041    0.22273    0.15419
 23 O    -0.00000    0.04863   -0.08982
 24 O     0.00000   -0.00958    2.11191
 25 Ti   -0.00000    0.02402   -3.32788
 26 Ti   -0.00000    0.00306    3.10130
 27 O    -2.40789   -0.00051   -0.98004
 28 O     2.40789   -0.00051   -0.98004
 29 O     0.00000   -0.01681    1.03473
 30 O     0.00000   -0.00644   -1.70837
 31 Ti   -0.00000    0.02577    2.13627
 32 Ti   -0.00000    0.09505   -1.09768
 33 O    -0.83329   -0.04584    0.09718
 34 O     0.83329   -0.04584    0.09718
 35 O     0.00000   -0.02293   -1.05351
 36 O     0.00000   -0.04278    0.04599
 37 Ti   -0.00000    0.11562   -0.07517
 38 Ti   -0.00000    0.02579    0.02951
 39 O     0.02392    0.00033    0.00347
 40 O    -0.02392    0.00033    0.00347
 41 O     0.00000   -0.04682    0.02053
 42 O    -0.00000    0.00335    0.00961
 43 Ti    0.00000   -0.09050    0.11551
 44 Ti    0.00000   -0.12230    0.17788
 45 O    -0.17426   -0.22333    0.16132
 46 O     0.17426   -0.22333    0.16132
 47 O     0.00000   -0.01820    0.00810
 48 O    -0.00000    0.00430    2.10819
 49 Ti   -0.00000    0.02229   -3.28125
 50 Ti   -0.00000    0.00004    3.10354
 51 O    -2.41167   -0.00153   -0.98167
 52 O     2.41167   -0.00153   -0.98167
 53 O    -0.00000    0.01643    0.96559
 54 O    -0.00000    0.00277   -1.70675
 55 Ti    0.00000   -0.01972    2.13054
 56 Ti    0.00000   -0.13012   -0.98282
 57 O    -0.79702   -0.03796    0.05801
 58 O     0.79702   -0.03796    0.05801
 59 O    -0.00000    0.05170   -1.03745
 60 O    -0.00000    0.02650    0.03316
 61 Ti   -0.00000    0.01166    0.01538
 62 Ti   -0.00000    0.00307    0.00709
 63 O     0.00341   -0.01214    0.01094
 64 O    -0.00341   -0.01214    0.01094
 65 O    -0.00000    0.00434    0.00035
 66 O    -0.00000    0.00520   -0.02637
 67 Ti   -0.00000    0.03743   -0.00320
 68 Ti    0.00000   -0.05840    0.07404
 69 O    -0.02010    0.02251   -0.00270
 70 O     0.02010    0.02251   -0.00270
 71 O     0.00000   -0.00020   -0.00387
 72 N     0.00000   -0.09510    0.25803
 73 N     0.00000   -0.00995   -0.37226
 74 O    -0.00000    0.16815   -0.11459

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N O               
          O                       
           Ti   N TiTiO           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ir                
        O   O O   OTi   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    1.791641   25.003368    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.486046   23.944320    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.418726   23.637761    ( 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  02:22:00  -3.30   +inf  -612.273731    3      1      
iter:   2  02:23:33  -3.90  -4.32  -612.271264    2      1      
iter:   3  02:25:05  -4.22  -4.28  -612.272683    2      1      
iter:   4  02:26:42  -4.46  -4.44  -612.272699    2      1      
iter:   5  02:28:34  -4.65  -4.43  -612.272865    2      1      
iter:   6  02:30:26  -4.81  -4.52  -612.273391    3      1      
iter:   7  02:32:18  -4.91  -4.45  -612.272983    2      1      
iter:   8  02:34:10  -5.04  -4.55  -612.273341    2      1      
iter:   9  02:36:02  -5.28  -4.51  -612.272583    2      1      
iter:  10  02:37:55  -5.54  -4.43  -612.273453    2      1      
iter:  11  02:39:46  -5.95  -4.35  -612.273347    2      1      
iter:  12  02:41:38  -5.28  -4.39  -612.274276    3      1      
iter:  13  02:43:31  -5.33  -4.16  -612.274085    2      1      
iter:  14  02:45:23  -4.84  -4.32  -612.272597    2      1      
iter:  15  02:47:15  -5.52  -4.64  -612.272734    2      1      
iter:  16  02:49:07  -5.84  -4.72  -612.272883    2      1      
iter:  17  02:50:59  -6.09  -4.82  -612.273135    2      1      
iter:  18  02:52:51  -6.22  -4.86  -612.273042    2      1      
iter:  19  02:54:43  -6.57  -4.78  -612.272822    2      1      
iter:  20  02:56:35  -6.51  -5.01  -612.273075    2      1      
iter:  21  02:58:25  -6.75  -5.22  -612.272723    2      1      
iter:  22  03:00:12  -7.41  -5.29  -612.272859    2      1      

Converged after 22 iterations.

Dipole moment: (-53.287269, -25.358654, -0.363032) |e|*Ang

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

Kinetic:       +666.069720
Potential:     -818.093182
External:        +0.000000
XC:            -491.114994
Entropy (-ST):   -0.422829
Local:          +31.077012
--------------------------
Free energy:   -612.484273
Extrapolated:  -612.272859

Fermi level: -7.04053

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.31614    0.20895
  0   296     -7.27174    0.20220
  0   297     -6.94986    0.06393
  0   298     -6.89037    0.04049

  1   295     -7.31635    0.41795
  1   296     -7.31071    0.41650
  1   297     -6.96063    0.13788
  1   298     -6.91744    0.10045



Forces in eV/Ang:
  0 O    -0.00000    0.00439    2.12299
  1 Ti    0.00000   -0.04538   -3.31782
  2 Ti    0.00000   -0.00272    3.10388
  3 O    -2.41031    0.00191   -0.98161
  4 O     2.41031    0.00191   -0.98161
  5 O     0.00000   -0.00382    1.13436
  6 O    -0.00000    0.00499   -1.71105
  7 Ti    0.00000   -0.00306    2.10731
  8 Ti   -0.00000    0.02768   -0.91913
  9 O    -0.77536    0.06779    0.05590
 10 O     0.77536    0.06779    0.05590
 11 O     0.00000   -0.01310   -1.06946
 12 O    -0.00000    0.01771    0.06442
 13 Ti    0.00000   -0.15818   -0.07340
 14 Ti    0.00000   -0.02530    0.00702
 15 O     0.02875    0.01196    0.01428
 16 O    -0.02875    0.01196    0.01428
 17 O    -0.00000    0.03903    0.17992
 18 O     0.00000   -0.01427   -0.00002
 19 Ti   -0.00000    0.07599    0.10537
 20 Ir    0.00000   -0.05292   -0.60709
 21 O    -0.13911    0.22033    0.15240
 22 O     0.13911    0.22033    0.15240
 23 O    -0.00000    0.04854   -0.08806
 24 O     0.00000   -0.00958    2.11177
 25 Ti   -0.00000    0.02400   -3.32779
 26 Ti   -0.00000    0.00306    3.10138
 27 O    -2.40787   -0.00050   -0.98008
 28 O     2.40787   -0.00050   -0.98008
 29 O     0.00000   -0.01680    1.03454
 30 O     0.00000   -0.00644   -1.70844
 31 Ti   -0.00000    0.02577    2.13625
 32 Ti   -0.00000    0.09507   -1.09747
 33 O    -0.83325   -0.04583    0.09709
 34 O     0.83325   -0.04583    0.09709
 35 O     0.00000   -0.02292   -1.05348
 36 O     0.00000   -0.04263    0.04569
 37 Ti   -0.00000    0.11450   -0.07476
 38 Ti   -0.00000    0.02576    0.02899
 39 O     0.02372    0.00042    0.00344
 40 O    -0.02372    0.00042    0.00344
 41 O     0.00000   -0.04662    0.02091
 42 O    -0.00000    0.00352    0.01030
 43 Ti    0.00000   -0.08977    0.11497
 44 Ti    0.00000   -0.12167    0.17708
 45 O    -0.17298   -0.22051    0.16056
 46 O     0.17298   -0.22051    0.16056
 47 O     0.00000   -0.01802    0.00917
 48 O    -0.00000    0.00429    2.10804
 49 Ti   -0.00000    0.02230   -3.28117
 50 Ti   -0.00000    0.00004    3.10362
 51 O    -2.41165   -0.00153   -0.98171
 52 O     2.41165   -0.00153   -0.98171
 53 O    -0.00000    0.01642    0.96542
 54 O    -0.00000    0.00277   -1.70681
 55 Ti    0.00000   -0.01970    2.13054
 56 Ti    0.00000   -0.13009   -0.98261
 57 O    -0.79698   -0.03796    0.05793
 58 O     0.79698   -0.03796    0.05793
 59 O    -0.00000    0.05169   -1.03734
 60 O    -0.00000    0.02635    0.03315
 61 Ti   -0.00000    0.01190    0.01510
 62 Ti   -0.00000    0.00313    0.00668
 63 O     0.00336   -0.01214    0.01091
 64 O    -0.00336   -0.01214    0.01091
 65 O    -0.00000    0.00404    0.00026
 66 O    -0.00000    0.00518   -0.02572
 67 Ti   -0.00000    0.03725   -0.00254
 68 Ti    0.00000   -0.05684    0.07407
 69 O    -0.02067    0.02169   -0.00148
 70 O     0.02067    0.02169   -0.00148
 71 O     0.00000   -0.00039   -0.00276
 72 N     0.00000   -0.10617    0.21121
 73 N    -0.00000    0.00770   -0.23743
 74 O    -0.00000    0.17767   -0.11092

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N O               
          O                       
           Ti   N TiTiO           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ir                
        O   O O   OTi   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    1.806059   24.996989    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.481443   23.942194    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.424899   23.637658    ( 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  03:04:19  -2.87   +inf  -612.259722    3      1      
iter:   2  03:06:08  -3.38  -3.64  -612.285450    3      1      
iter:   3  03:07:57  -3.64  -3.59  -612.272561    3      1      
iter:   4  03:09:46  -3.81  -4.01  -612.270120    3      1      
iter:   5  03:11:34  -3.88  -4.26  -612.275832    2      1      
iter:   6  03:13:06  -4.03  -4.00  -612.273154    3      1      
iter:   7  03:14:39  -4.43  -4.24  -612.273924    2      1      
iter:   8  03:16:11  -4.63  -4.21  -612.271196    2      1      
iter:   9  03:17:44  -4.65  -4.59  -612.271122    3      1      
iter:  10  03:19:16  -4.96  -4.70  -612.270875    2      1      
iter:  11  03:20:49  -5.15  -4.68  -612.270923    2      1      
iter:  12  03:22:21  -5.55  -4.82  -612.271017    2      1      
iter:  13  03:23:53  -5.77  -5.00  -612.271268    2      1      
iter:  14  03:25:25  -5.96  -5.08  -612.270943    2      1      
iter:  15  03:26:58  -6.13  -5.06  -612.271165    2      1      
iter:  16  03:28:30  -6.34  -5.15  -612.271030    2      1      
iter:  17  03:30:02  -6.49  -5.29  -612.271142    2      1      
iter:  18  03:31:35  -6.87  -5.40  -612.271161    2      1      
iter:  19  03:33:07  -6.95  -5.46  -612.271141    2      1      
iter:  20  03:34:40  -7.22  -5.56  -612.271066    2      1      
iter:  21  03:36:12  -7.44  -5.62  -612.271095    2      1      

Converged after 21 iterations.

Dipole moment: (-53.287258, -25.359521, -0.362524) |e|*Ang

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

Kinetic:       +665.907179
Potential:     -817.961168
External:        +0.000000
XC:            -491.082888
Entropy (-ST):   -0.423077
Local:          +31.077320
--------------------------
Free energy:   -612.482633
Extrapolated:  -612.271095

Fermi level: -7.04010

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.31543    0.20891
  0   296     -7.27126    0.20218
  0   297     -6.94954    0.06398
  0   298     -6.88996    0.04049

  1   295     -7.31588    0.41794
  1   296     -7.31015    0.41647
  1   297     -6.96033    0.13800
  1   298     -6.91704    0.10047



Forces in eV/Ang:
  0 O    -0.00000    0.00439    2.12296
  1 Ti    0.00000   -0.04538   -3.31737
  2 Ti    0.00000   -0.00272    3.10412
  3 O    -2.41036    0.00191   -0.98164
  4 O     2.41036    0.00191   -0.98164
  5 O     0.00000   -0.00382    1.13434
  6 O    -0.00000    0.00498   -1.71117
  7 Ti    0.00000   -0.00307    2.10763
  8 Ti   -0.00000    0.02768   -0.91869
  9 O    -0.77532    0.06778    0.05591
 10 O     0.77532    0.06778    0.05591
 11 O     0.00000   -0.01312   -1.06961
 12 O    -0.00000    0.01764    0.06408
 13 Ti    0.00000   -0.15890   -0.07308
 14 Ti    0.00000   -0.02533    0.00743
 15 O     0.02883    0.01209    0.01417
 16 O    -0.02883    0.01209    0.01417
 17 O    -0.00000    0.04117    0.17917
 18 O     0.00000   -0.01418   -0.00035
 19 Ti   -0.00000    0.07484    0.10509
 20 Ir    0.00000   -0.06445   -0.60449
 21 O    -0.13893    0.22158    0.15001
 22 O     0.13893    0.22158    0.15001
 23 O    -0.00000    0.04875   -0.08886
 24 O     0.00000   -0.00959    2.11172
 25 Ti   -0.00000    0.02401   -3.32733
 26 Ti   -0.00000    0.00306    3.10161
 27 O    -2.40792   -0.00051   -0.98011
 28 O     2.40792   -0.00051   -0.98011
 29 O     0.00000   -0.01680    1.03448
 30 O     0.00000   -0.00644   -1.70855
 31 Ti   -0.00000    0.02576    2.13652
 32 Ti   -0.00000    0.09507   -1.09690
 33 O    -0.83321   -0.04585    0.09709
 34 O     0.83321   -0.04585    0.09709
 35 O     0.00000   -0.02291   -1.05366
 36 O     0.00000   -0.04262    0.04519
 37 Ti   -0.00000    0.11482   -0.07450
 38 Ti   -0.00000    0.02583    0.02954
 39 O     0.02371    0.00024    0.00331
 40 O    -0.02371    0.00024    0.00331
 41 O     0.00000   -0.04673    0.01915
 42 O    -0.00000    0.00300    0.00942
 43 Ti    0.00000   -0.08960    0.11386
 44 Ti    0.00000   -0.10306    0.16058
 45 O    -0.17153   -0.22219    0.16511
 46 O     0.17153   -0.22219    0.16511
 47 O     0.00000   -0.01932    0.00863
 48 O    -0.00000    0.00430    2.10801
 49 Ti   -0.00000    0.02229   -3.28071
 50 Ti   -0.00000    0.00004    3.10386
 51 O    -2.41170   -0.00153   -0.98173
 52 O     2.41170   -0.00153   -0.98173
 53 O    -0.00000    0.01643    0.96537
 54 O    -0.00000    0.00278   -1.70694
 55 Ti    0.00000   -0.01969    2.13081
 56 Ti    0.00000   -0.13009   -0.98218
 57 O    -0.79694   -0.03793    0.05793
 58 O     0.79694   -0.03793    0.05793
 59 O    -0.00000    0.05171   -1.03749
 60 O    -0.00000    0.02654    0.03279
 61 Ti   -0.00000    0.01212    0.01585
 62 Ti   -0.00000    0.00304    0.00711
 63 O     0.00318   -0.01204    0.01069
 64 O    -0.00318   -0.01204    0.01069
 65 O    -0.00000    0.00454   -0.00135
 66 O    -0.00000    0.00554   -0.02629
 67 Ti   -0.00000    0.03827   -0.00273
 68 Ti    0.00000   -0.06087    0.07729
 69 O    -0.01908    0.02410   -0.00650
 70 O     0.01908    0.02410   -0.00650
 71 O     0.00000    0.00034   -0.00392
 72 N     0.00000   -0.19347    0.00754
 73 N    -0.00000    0.10207   -0.07120
 74 O    -0.00000    0.15766   -0.11892

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N O               
          O                       
           Ti   N TiTiO           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ir                
        O   O O   OTi   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    1.810783   24.993919    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.478431   23.941192    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.426847   23.637272    ( 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  03:47:52  -3.60   +inf  -612.269371    2      1      
iter:   2  03:49:45  -4.12  -4.53  -612.270906    2      1      
iter:   3  03:51:37  -4.40  -4.50  -612.270171    2      1      
iter:   4  03:53:30  -4.59  -4.68  -612.270307    2      1      
iter:   5  03:55:23  -4.63  -4.74  -612.270226    2      1      
iter:   6  03:57:15  -4.78  -4.98  -612.270309    2      1      
iter:   7  03:59:07  -5.11  -5.05  -612.270313    2      1      
iter:   8  04:00:59  -5.36  -5.08  -612.270509    2      1      
iter:   9  04:02:51  -5.53  -5.03  -612.270044    2      1      
iter:  10  04:04:43  -5.71  -5.05  -612.270161    2      1      
iter:  11  04:06:35  -5.76  -5.07  -612.270129    2      1      
iter:  12  04:08:24  -6.01  -5.20  -612.270303    2      1      
iter:  13  04:10:12  -6.13  -5.45  -612.270233    2      1      
iter:  14  04:12:01  -6.44  -5.22  -612.270413    2      1      
iter:  15  04:13:50  -6.64  -5.32  -612.270366    2      1      
iter:  16  04:15:39  -6.67  -5.40  -612.270331    2      1      
iter:  17  04:17:29  -6.96  -5.45  -612.270207    2      1      
iter:  18  04:19:15  -7.16  -5.33  -612.270172    2      1      
iter:  19  04:20:48  -7.31  -5.37  -612.270252    1      1      
iter:  20  04:22:21  -7.76  -5.50  -612.270253    1      1      

Converged after 20 iterations.

Dipole moment: (-53.287251, -25.360645, -0.362150) |e|*Ang

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

Kinetic:       +665.898850
Potential:     -817.952982
External:        +0.000000
XC:            -491.081959
Entropy (-ST):   -0.423247
Local:          +31.077462
--------------------------
Free energy:   -612.481877
Extrapolated:  -612.270253

Fermi level: -7.03990

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.31505    0.20889
  0   296     -7.27095    0.20217
  0   297     -6.94940    0.06400
  0   298     -6.88976    0.04049

  1   295     -7.31558    0.41791
  1   296     -7.30982    0.41644
  1   297     -6.96020    0.13807
  1   298     -6.91685    0.10049



Forces in eV/Ang:
  0 O    -0.00000    0.00439    2.12275
  1 Ti    0.00000   -0.04538   -3.31742
  2 Ti    0.00000   -0.00273    3.10408
  3 O    -2.41025    0.00191   -0.98164
  4 O     2.41025    0.00191   -0.98164
  5 O     0.00000   -0.00382    1.13419
  6 O    -0.00000    0.00498   -1.71119
  7 Ti    0.00000   -0.00305    2.10769
  8 Ti   -0.00000    0.02767   -0.91857
  9 O    -0.77532    0.06777    0.05591
 10 O     0.77532    0.06777    0.05591
 11 O     0.00000   -0.01312   -1.06972
 12 O    -0.00000    0.01762    0.06385
 13 Ti    0.00000   -0.15917   -0.07306
 14 Ti    0.00000   -0.02533    0.00737
 15 O     0.02885    0.01210    0.01411
 16 O    -0.02885    0.01210    0.01411
 17 O    -0.00000    0.04221    0.17866
 18 O     0.00000   -0.01413   -0.00062
 19 Ti   -0.00000    0.07405    0.10581
 20 Ir    0.00000   -0.06935   -0.60389
 21 O    -0.13839    0.22169    0.14911
 22 O     0.13839    0.22169    0.14911
 23 O    -0.00000    0.04898   -0.08779
 24 O     0.00000   -0.00959    2.11150
 25 Ti   -0.00000    0.02401   -3.32739
 26 Ti   -0.00000    0.00306    3.10157
 27 O    -2.40781   -0.00050   -0.98011
 28 O     2.40781   -0.00050   -0.98011
 29 O     0.00000   -0.01680    1.03434
 30 O     0.00000   -0.00643   -1.70857
 31 Ti   -0.00000    0.02575    2.13658
 32 Ti   -0.00000    0.09505   -1.09678
 33 O    -0.83320   -0.04584    0.09708
 34 O     0.83320   -0.04584    0.09708
 35 O     0.00000   -0.02291   -1.05377
 36 O     0.00000   -0.04262    0.04483
 37 Ti   -0.00000    0.11489   -0.07436
 38 Ti   -0.00000    0.02593    0.02970
 39 O     0.02367    0.00022    0.00326
 40 O    -0.02367    0.00022    0.00326
 41 O     0.00000   -0.04675    0.01870
 42 O    -0.00000    0.00292    0.00917
 43 Ti    0.00000   -0.08900    0.11437
 44 Ti    0.00000   -0.09720    0.14162
 45 O    -0.17073   -0.22257    0.16684
 46 O     0.17073   -0.22257    0.16684
 47 O     0.00000   -0.01995    0.00913
 48 O    -0.00000    0.00430    2.10779
 49 Ti   -0.00000    0.02229   -3.28077
 50 Ti   -0.00000    0.00004    3.10382
 51 O    -2.41158   -0.00153   -0.98173
 52 O     2.41158   -0.00153   -0.98173
 53 O    -0.00000    0.01642    0.96524
 54 O    -0.00000    0.00277   -1.70695
 55 Ti    0.00000   -0.01969    2.13086
 56 Ti    0.00000   -0.13007   -0.98211
 57 O    -0.79693   -0.03792    0.05793
 58 O     0.79693   -0.03792    0.05793
 59 O    -0.00000    0.05171   -1.03759
 60 O    -0.00000    0.02661    0.03254
 61 Ti   -0.00000    0.01220    0.01631
 62 Ti   -0.00000    0.00291    0.00723
 63 O     0.00309   -0.01202    0.01065
 64 O    -0.00309   -0.01202    0.01065
 65 O    -0.00000    0.00463   -0.00212
 66 O    -0.00000    0.00565   -0.02658
 67 Ti   -0.00000    0.03835   -0.00222
 68 Ti    0.00000   -0.06287    0.07875
 69 O    -0.01839    0.02507   -0.00801
 70 O     0.01839    0.02507   -0.00801
 71 O     0.00000    0.00075   -0.00353
 72 N     0.00000   -0.23020   -0.02589
 73 N    -0.00000    0.13639   -0.04282
 74 O    -0.00000    0.14606   -0.09782

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N O               
          O                       
           Ti   N TiTiO           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ir                
        O   O O   OTi   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    1.816975   24.993716    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.475995   23.944266    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.429035   23.636924    ( 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  04:26:07  -3.48   +inf  -612.273078    2      1      
iter:   2  04:27:49  -3.95  -4.04  -612.263306    3      1      
iter:   3  04:29:50  -4.23  -3.96  -612.268779    3      1      
iter:   4  04:31:52  -4.44  -4.54  -612.268675    2      1      
iter:   5  04:33:55  -4.56  -4.60  -612.269577    2      1      
iter:   6  04:35:57  -4.67  -4.66  -612.269075    2      1      
iter:   7  04:38:00  -4.98  -4.88  -612.268874    2      1      
iter:   8  04:40:04  -5.13  -4.99  -612.268866    2      1      
iter:   9  04:42:06  -5.27  -5.00  -612.268834    2      1      
iter:  10  04:44:10  -5.54  -5.06  -612.268729    2      1      
iter:  11  04:46:14  -5.73  -5.00  -612.268739    2      1      
iter:  12  04:48:17  -5.88  -5.00  -612.268785    2      1      
iter:  13  04:50:19  -6.04  -5.09  -612.268924    2      1      
iter:  14  04:52:21  -6.44  -5.25  -612.268900    2      1      
iter:  15  04:54:24  -6.48  -5.30  -612.269032    2      1      
iter:  16  04:56:27  -6.95  -5.40  -612.268945    2      1      
iter:  17  04:58:30  -6.75  -5.38  -612.268937    2      1      
iter:  18  05:00:34  -7.15  -5.30  -612.268881    2      1      
iter:  19  05:02:38  -7.27  -5.36  -612.268882    2      1      
iter:  20  05:04:40  -7.66  -5.47  -612.268989    2      1      

Converged after 20 iterations.

Dipole moment: (-53.287252, -25.360276, -0.363010) |e|*Ang

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

Kinetic:       +666.023722
Potential:     -818.053602
External:        +0.000000
XC:            -491.103791
Entropy (-ST):   -0.423296
Local:          +31.076331
--------------------------
Free energy:   -612.480637
Extrapolated:  -612.268989

Fermi level: -7.04059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.31574    0.20889
  0   296     -7.27170    0.20218
  0   297     -6.95013    0.06402
  0   298     -6.89045    0.04049

  1   295     -7.31633    0.41792
  1   296     -7.31056    0.41645
  1   297     -6.96094    0.13812
  1   298     -6.91754    0.10048



Forces in eV/Ang:
  0 O    -0.00000    0.00439    2.12286
  1 Ti    0.00000   -0.04539   -3.31756
  2 Ti    0.00000   -0.00272    3.10406
  3 O    -2.41024    0.00191   -0.98168
  4 O     2.41024    0.00191   -0.98168
  5 O     0.00000   -0.00382    1.13421
  6 O    -0.00000    0.00498   -1.71127
  7 Ti    0.00000   -0.00307    2.10769
  8 Ti   -0.00000    0.02769   -0.91856
  9 O    -0.77534    0.06777    0.05586
 10 O     0.77534    0.06777    0.05586
 11 O     0.00000   -0.01312   -1.06977
 12 O    -0.00000    0.01765    0.06399
 13 Ti    0.00000   -0.16002   -0.07300
 14 Ti    0.00000   -0.02533    0.00781
 15 O     0.02896    0.01220    0.01413
 16 O    -0.02896    0.01220    0.01413
 17 O    -0.00000    0.04313    0.17888
 18 O     0.00000   -0.01410   -0.00076
 19 Ti   -0.00000    0.07393    0.10673
 20 Ir    0.00000   -0.07467   -0.61075
 21 O    -0.13895    0.22375    0.14917
 22 O     0.13895    0.22375    0.14917
 23 O    -0.00000    0.04921   -0.08801
 24 O     0.00000   -0.00959    2.11163
 25 Ti   -0.00000    0.02402   -3.32752
 26 Ti   -0.00000    0.00306    3.10157
 27 O    -2.40780   -0.00050   -0.98015
 28 O     2.40780   -0.00050   -0.98015
 29 O     0.00000   -0.01680    1.03433
 30 O     0.00000   -0.00643   -1.70865
 31 Ti   -0.00000    0.02579    2.13659
 32 Ti   -0.00000    0.09505   -1.09667
 33 O    -0.83322   -0.04585    0.09702
 34 O     0.83322   -0.04585    0.09702
 35 O     0.00000   -0.02291   -1.05385
 36 O     0.00000   -0.04271    0.04471
 37 Ti   -0.00000    0.11555   -0.07445
 38 Ti   -0.00000    0.02596    0.03012
 39 O     0.02375    0.00014    0.00326
 40 O    -0.02375    0.00014    0.00326
 41 O     0.00000   -0.04698    0.01814
 42 O    -0.00000    0.00259    0.00871
 43 Ti    0.00000   -0.08926    0.11495
 44 Ti    0.00000   -0.09103    0.13002
 45 O    -0.17075   -0.22517    0.16924
 46 O     0.17075   -0.22517    0.16924
 47 O     0.00000   -0.02071    0.00914
 48 O    -0.00000    0.00430    2.10791
 49 Ti   -0.00000    0.02229   -3.28089
 50 Ti   -0.00000    0.00004    3.10381
 51 O    -2.41158   -0.00153   -0.98178
 52 O     2.41158   -0.00153   -0.98178
 53 O    -0.00000    0.01643    0.96524
 54 O    -0.00000    0.00277   -1.70704
 55 Ti    0.00000   -0.01971    2.13087
 56 Ti    0.00000   -0.13009   -0.98206
 57 O    -0.79696   -0.03792    0.05788
 58 O     0.79696   -0.03792    0.05788
 59 O    -0.00000    0.05171   -1.03766
 60 O    -0.00000    0.02677    0.03248
 61 Ti   -0.00000    0.01236    0.01681
 62 Ti   -0.00000    0.00284    0.00765
 63 O     0.00308   -0.01201    0.01058
 64 O    -0.00308   -0.01201    0.01058
 65 O    -0.00000    0.00496   -0.00301
 66 O    -0.00000    0.00588   -0.02696
 67 Ti   -0.00000    0.03870   -0.00161
 68 Ti    0.00000   -0.06499    0.08084
 69 O    -0.01765    0.02637   -0.00999
 70 O     0.01765    0.02637   -0.00999
 71 O    -0.00000    0.00129   -0.00376
 72 N     0.00000   -0.16965    0.04989
 73 N    -0.00000    0.10469   -0.10386
 74 O    -0.00000    0.14939   -0.08250

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N O               
          O                       
           Ti   N TiTiO           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ir                
        O   O O   OTi   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    1.822863   24.988855    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.472451   23.942751    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.430115   23.637203    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:09:05  -3.41   +inf  -612.268837    3      1      
iter:   2  05:11:01  -3.93  -4.32  -612.265223    3      1      
iter:   3  05:12:57  -4.21  -4.27  -612.267368    2      1      
iter:   4  05:14:54  -4.44  -4.60  -612.267424    2      1      
iter:   5  05:16:50  -4.59  -4.61  -612.267457    2      1      
iter:   6  05:18:30  -4.65  -4.50  -612.268012    3      1      
iter:   7  05:20:09  -4.72  -4.68  -612.267828    2      1      
iter:   8  05:21:48  -4.94  -4.66  -612.267861    2      1      
iter:   9  05:23:26  -5.17  -4.63  -612.268415    2      1      
iter:  10  05:25:20  -5.00  -4.47  -612.268200    2      1      
iter:  11  05:27:23  -5.36  -4.47  -612.268242    2      1      
iter:  12  05:29:26  -5.80  -4.42  -612.268163    2      1      
iter:  13  05:31:30  -5.03  -4.47  -612.267549    2      1      
iter:  14  05:33:33  -5.71  -4.36  -612.266654    2      1      
iter:  15  05:35:38  -5.85  -4.37  -612.267843    2      1      
iter:  16  05:37:40  -5.64  -4.46  -612.268317    2      1      
iter:  17  05:39:39  -5.11  -4.49  -612.268006    2      1      
iter:  18  05:41:33  -6.02  -4.65  -612.267481    2      1      
iter:  19  05:43:28  -6.33  -4.85  -612.267682    2      1      
iter:  20  05:45:22  -6.34  -4.93  -612.267294    2      1      
iter:  21  05:47:16  -6.11  -4.90  -612.267878    2      1      
iter:  22  05:49:10  -6.08  -5.00  -612.267607    2      1      
iter:  23  05:51:02  -6.68  -5.13  -612.267594    2      1      
iter:  24  05:52:57  -7.07  -5.17  -612.267609    2      1      
iter:  25  05:54:50  -7.08  -5.26  -612.267570    2      1      
iter:  26  05:56:45  -6.69  -5.32  -612.267682    2      1      
iter:  27  05:58:36  -7.07  -5.53  -612.267623    2      1      
iter:  28  06:00:23  -7.83  -5.55  -612.267732    2      1      

Converged after 28 iterations.

Dipole moment: (-53.287240, -25.361170, -0.362586) |e|*Ang

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

Kinetic:       +666.068679
Potential:     -818.090902
External:        +0.000000
XC:            -491.110982
Entropy (-ST):   -0.423148
Local:          +31.077047
--------------------------
Free energy:   -612.479306
Extrapolated:  -612.267732

Fermi level: -7.04003

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.31517    0.20889
  0   296     -7.27133    0.20221
  0   297     -6.94953    0.06400
  0   298     -6.88985    0.04048

  1   295     -7.31598    0.41798
  1   296     -7.31013    0.41648
  1   297     -6.96034    0.13808
  1   298     -6.91694    0.10045



Forces in eV/Ang:
  0 O    -0.00000    0.00439    2.12330
  1 Ti    0.00000   -0.04539   -3.31700
  2 Ti    0.00000   -0.00272    3.10421
  3 O    -2.41027    0.00191   -0.98157
  4 O     2.41027    0.00191   -0.98157
  5 O     0.00000   -0.00382    1.13420
  6 O    -0.00000    0.00498   -1.71136
  7 Ti    0.00000   -0.00306    2.10794
  8 Ti   -0.00000    0.02770   -0.91823
  9 O    -0.77536    0.06778    0.05587
 10 O     0.77536    0.06778    0.05587
 11 O     0.00000   -0.01311   -1.06986
 12 O    -0.00000    0.01769    0.06391
 13 Ti    0.00000   -0.16000   -0.07272
 14 Ti    0.00000   -0.02529    0.00789
 15 O     0.02899    0.01225    0.01415
 16 O    -0.02899    0.01225    0.01415
 17 O    -0.00000    0.04455    0.17903
 18 O     0.00000   -0.01399   -0.00087
 19 Ti   -0.00000    0.07372    0.10530
 20 Ir    0.00000   -0.08114   -0.61224
 21 O    -0.13857    0.22354    0.14748
 22 O     0.13857    0.22354    0.14748
 23 O    -0.00000    0.04954   -0.08822
 24 O     0.00000   -0.00958    2.11209
 25 Ti   -0.00000    0.02402   -3.32695
 26 Ti   -0.00000    0.00306    3.10171
 27 O    -2.40784   -0.00050   -0.98004
 28 O     2.40784   -0.00050   -0.98004
 29 O     0.00000   -0.01680    1.03434
 30 O     0.00000   -0.00643   -1.70875
 31 Ti   -0.00000    0.02578    2.13685
 32 Ti   -0.00000    0.09504   -1.09633
 33 O    -0.83324   -0.04585    0.09703
 34 O     0.83324   -0.04585    0.09703
 35 O     0.00000   -0.02292   -1.05388
 36 O     0.00000   -0.04269    0.04465
 37 Ti   -0.00000    0.11532   -0.07403
 38 Ti   -0.00000    0.02595    0.03024
 39 O     0.02376    0.00014    0.00325
 40 O    -0.02376    0.00014    0.00325
 41 O     0.00000   -0.04695    0.01835
 42 O    -0.00000    0.00254    0.00861
 43 Ti    0.00000   -0.08917    0.11369
 44 Ti    0.00000   -0.09015    0.13619
 45 O    -0.17110   -0.22467    0.17087
 46 O     0.17110   -0.22467    0.17087
 47 O     0.00000   -0.02101    0.00880
 48 O    -0.00000    0.00429    2.10836
 49 Ti   -0.00000    0.02228   -3.28032
 50 Ti   -0.00000    0.00004    3.10396
 51 O    -2.41162   -0.00153   -0.98166
 52 O     2.41162   -0.00153   -0.98166
 53 O    -0.00000    0.01643    0.96526
 54 O    -0.00000    0.00277   -1.70713
 55 Ti    0.00000   -0.01972    2.13112
 56 Ti    0.00000   -0.13009   -0.98178
 57 O    -0.79697   -0.03791    0.05789
 58 O     0.79697   -0.03791    0.05789
 59 O    -0.00000    0.05172   -1.03773
 60 O    -0.00000    0.02680    0.03248
 61 Ti   -0.00000    0.01233    0.01704
 62 Ti   -0.00000    0.00281    0.00774
 63 O     0.00307   -0.01204    0.01054
 64 O    -0.00307   -0.01204    0.01054
 65 O    -0.00000    0.00494   -0.00315
 66 O    -0.00000    0.00588   -0.02710
 67 Ti   -0.00000    0.03883   -0.00266
 68 Ti    0.00000   -0.06441    0.08051
 69 O    -0.01771    0.02594   -0.01087
 70 O     0.01771    0.02594   -0.01087
 71 O    -0.00000    0.00114   -0.00421
 72 N     0.00000   -0.16217    0.08784
 73 N    -0.00000    0.09285   -0.13704
 74 O    -0.00000    0.14573   -0.09051

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N O               
          O                       
           Ti   N TiTiO           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ir                
        O   O O   OTi   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    1.842178   24.975478    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.461728   23.939930    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.434208   23.638052    ( 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  06:04:34  -2.47   +inf  -612.249987    3      1      
iter:   2  06:06:24  -2.94  -3.71  -612.273434    3      1      
iter:   3  06:08:13  -3.22  -3.63  -612.262989    3      1      
iter:   4  06:09:56  -3.44  -4.08  -612.263122    2      1      
iter:   5  06:11:31  -3.63  -4.14  -612.269870    3      1      
iter:   6  06:13:05  -3.75  -3.81  -612.268469    2      1      
iter:   7  06:14:40  -3.72  -3.89  -612.263412    3      1      
iter:   8  06:16:15  -3.97  -4.40  -612.262632    2      1      
iter:   9  06:17:50  -4.26  -4.42  -612.262529    2      1      
iter:  10  06:19:37  -4.50  -4.39  -612.262665    2      1      
iter:  11  06:21:30  -4.62  -4.39  -612.262827    2      1      
iter:  12  06:23:25  -4.93  -4.38  -612.262454    2      1      
iter:  13  06:25:19  -5.20  -4.39  -612.263215    2      1      
iter:  14  06:27:13  -5.02  -4.56  -612.262422    2      1      
iter:  15  06:29:07  -5.53  -4.58  -612.263189    2      1      
iter:  16  06:31:01  -5.58  -4.84  -612.263360    2      1      
iter:  17  06:32:56  -6.17  -4.94  -612.263486    1      1      
iter:  18  06:34:50  -5.34  -4.91  -612.263458    2      1      
iter:  19  06:36:44  -5.90  -4.95  -612.263306    2      1      
iter:  20  06:38:38  -6.13  -5.17  -612.263211    2      1      
iter:  21  06:40:32  -6.67  -5.28  -612.263395    2      1      
iter:  22  06:42:27  -6.71  -5.33  -612.263231    2      1      
iter:  23  06:44:21  -7.28  -5.43  -612.263199    2      1      
iter:  24  06:46:15  -7.10  -5.37  -612.263185    2      1      
iter:  25  06:48:09  -7.40  -5.33  -612.263240    2      1      

Converged after 25 iterations.

Dipole moment: (-53.287241, -25.363089, -0.363192) |e|*Ang

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

Kinetic:       +666.040182
Potential:     -818.062784
External:        +0.000000
XC:            -491.106272
Entropy (-ST):   -0.423455
Local:          +31.077362
--------------------------
Free energy:   -612.474967
Extrapolated:  -612.263240

Fermi level: -7.04079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.31581    0.20887
  0   296     -7.27187    0.20217
  0   297     -6.95040    0.06405
  0   298     -6.89064    0.04049

  1   295     -7.31650    0.41792
  1   296     -7.31069    0.41643
  1   297     -6.96121    0.13819
  1   298     -6.91775    0.10049



Forces in eV/Ang:
  0 O    -0.00000    0.00438    2.12270
  1 Ti    0.00000   -0.04539   -3.31731
  2 Ti    0.00000   -0.00272    3.10417
  3 O    -2.41028    0.00191   -0.98167
  4 O     2.41028    0.00191   -0.98167
  5 O     0.00000   -0.00382    1.13409
  6 O    -0.00000    0.00498   -1.71135
  7 Ti    0.00000   -0.00306    2.10784
  8 Ti   -0.00000    0.02772   -0.91820
  9 O    -0.77531    0.06776    0.05580
 10 O     0.77531    0.06776    0.05580
 11 O     0.00000   -0.01312   -1.06990
 12 O    -0.00000    0.01768    0.06360
 13 Ti    0.00000   -0.16047   -0.07280
 14 Ti    0.00000   -0.02526    0.00788
 15 O     0.02903    0.01230    0.01405
 16 O    -0.02903    0.01230    0.01405
 17 O    -0.00000    0.04880    0.17612
 18 O     0.00000   -0.01367   -0.00081
 19 Ti   -0.00000    0.07294    0.10684
 20 Ir    0.00000   -0.10274   -0.60885
 21 O    -0.13820    0.22362    0.14385
 22 O     0.13820    0.22362    0.14385
 23 O    -0.00000    0.05024   -0.08823
 24 O     0.00000   -0.00959    2.11144
 25 Ti   -0.00000    0.02402   -3.32726
 26 Ti   -0.00000    0.00306    3.10166
 27 O    -2.40784   -0.00050   -0.98015
 28 O     2.40784   -0.00050   -0.98015
 29 O     0.00000   -0.01680    1.03420
 30 O     0.00000   -0.00642   -1.70873
 31 Ti   -0.00000    0.02578    2.13676
 32 Ti   -0.00000    0.09502   -1.09623
 33 O    -0.83318   -0.04585    0.09696
 34 O     0.83318   -0.04585    0.09696
 35 O     0.00000   -0.02291   -1.05397
 36 O     0.00000   -0.04250    0.04422
 37 Ti   -0.00000    0.11504   -0.07398
 38 Ti   -0.00000    0.02599    0.03038
 39 O     0.02368    0.00014    0.00316
 40 O    -0.02368    0.00014    0.00316
 41 O     0.00000   -0.04691    0.01802
 42 O    -0.00000    0.00222    0.00847
 43 Ti    0.00000   -0.08928    0.11465
 44 Ti    0.00000   -0.07773    0.16099
 45 O    -0.17171   -0.22294    0.17708
 46 O     0.17171   -0.22294    0.17708
 47 O     0.00000   -0.02195    0.00882
 48 O    -0.00000    0.00430    2.10773
 49 Ti   -0.00000    0.02228   -3.28063
 50 Ti   -0.00000    0.00004    3.10391
 51 O    -2.41162   -0.00152   -0.98177
 52 O     2.41162   -0.00152   -0.98177
 53 O    -0.00000    0.01643    0.96515
 54 O    -0.00000    0.00277   -1.70711
 55 Ti    0.00000   -0.01972    2.13104
 56 Ti    0.00000   -0.13010   -0.98180
 57 O    -0.79692   -0.03789    0.05783
 58 O     0.79692   -0.03789    0.05783
 59 O    -0.00000    0.05172   -1.03779
 60 O    -0.00000    0.02690    0.03230
 61 Ti   -0.00000    0.01255    0.01702
 62 Ti   -0.00000    0.00269    0.00785
 63 O     0.00303   -0.01202    0.01038
 64 O    -0.00303   -0.01202    0.01038
 65 O    -0.00000    0.00502   -0.00409
 66 O    -0.00000    0.00583   -0.02727
 67 Ti   -0.00000    0.03957   -0.00116
 68 Ti    0.00000   -0.06387    0.08333
 69 O    -0.01809    0.02461   -0.01347
 70 O     0.01809    0.02461   -0.01347
 71 O    -0.00000    0.00126   -0.00459
 72 N     0.00000   -0.14265    0.09781
 73 N    -0.00000    0.11642   -0.21234
 74 O    -0.00000    0.14445   -0.10659

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N O               
          O                       
           Ti   N TiTiO           
        O   O                     
         Ti   O     O             
       Ti   Ti  Ir                
        O   O O   OTi   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    1.860636   24.961311    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.450695   23.936260    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.437817   23.639357    ( 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  06:55:11  -2.46   +inf  -612.243030    2      1      
iter:   2  06:57:01  -2.93  -3.60  -612.271359    3      1      
iter:   3  06:58:50  -3.20  -3.55  -612.258621    3      1      
iter:   4  07:00:40  -3.40  -3.93  -612.257338    3      1      
iter:   5  07:02:29  -3.51  -4.11  -612.263319    2      1      
iter:   6  07:04:17  -3.62  -3.91  -612.258665    3      1      
iter:   7  07:05:51  -3.93  -4.30  -612.257755    2      1      
iter:   8  07:07:26  -4.18  -4.44  -612.257673    2      1      
iter:   9  07:09:01  -4.37  -4.51  -612.257734    2      1      
iter:  10  07:10:35  -4.51  -4.50  -612.257662    2      1      
iter:  11  07:12:14  -4.64  -4.76  -612.258119    2      1      
iter:  12  07:14:07  -4.95  -4.86  -612.257913    2      1      
iter:  13  07:16:01  -5.14  -4.89  -612.257666    2      1      
iter:  14  07:17:55  -5.25  -4.82  -612.257544    2      1      
iter:  15  07:19:48  -5.44  -4.75  -612.257274    2      1      
iter:  16  07:21:42  -5.56  -4.66  -612.257349    2      1      
iter:  17  07:23:36  -5.86  -4.65  -612.257663    2      1      
iter:  18  07:25:30  -5.92  -4.80  -612.257659    2      1      
iter:  19  07:27:24  -6.21  -4.79  -612.257834    2      1      
iter:  20  07:29:18  -6.18  -4.88  -612.257913    1      1      
iter:  21  07:31:12  -6.67  -4.91  -612.257941    2      1      
iter:  22  07:33:05  -6.12  -5.06  -612.257548    2      1      
iter:  23  07:35:00  -6.71  -5.07  -612.257951    2      1      
iter:  24  07:36:53  -6.77  -5.22  -612.257739    2      1      
iter:  25  07:38:46  -7.20  -5.27  -612.257773    2      1      
iter:  26  07:40:39  -6.74  -5.34  -612.257889    2      1      
iter:  27  07:42:34  -7.32  -5.32  -612.257890    2      1      
iter:  28  07:44:27  -7.73  -5.39  -612.257847    2      1      

Converged after 28 iterations.

Dipole moment: (-53.287245, -25.365309, -0.364004) |e|*Ang

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

Kinetic:       +665.865827
Potential:     -817.920747
External:        +0.000000
XC:            -491.068920
Entropy (-ST):   -0.423463
Local:          +31.077725
--------------------------
Free energy:   -612.469578
Extrapolated:  -612.257847

Fermi level: -7.04146

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.31639    0.20886
  0   296     -7.27263    0.20219
  0   297     -6.95112    0.06407
  0   298     -6.89126    0.04047

  1   295     -7.31728    0.41794
  1   296     -7.31139    0.41644
  1   297     -6.96191    0.13821
  1   298     -6.91839    0.10047



Forces in eV/Ang:
  0 O    -0.00000    0.00439    2.12304
  1 Ti    0.00000   -0.04539   -3.31707
  2 Ti    0.00000   -0.00273    3.10426
  3 O    -2.41025    0.00191   -0.98161
  4 O     2.41025    0.00191   -0.98161
  5 O     0.00000   -0.00383    1.13394
  6 O    -0.00000    0.00497   -1.71134
  7 Ti    0.00000   -0.00296    2.10803
  8 Ti   -0.00000    0.02772   -0.91805
  9 O    -0.77533    0.06776    0.05584
 10 O     0.77533    0.06776    0.05584
 11 O     0.00000   -0.01313   -1.06997
 12 O    -0.00000    0.01766    0.06336
 13 Ti    0.00000   -0.16030   -0.07242
 14 Ti    0.00000   -0.02532    0.00798
 15 O     0.02911    0.01241    0.01402
 16 O    -0.02911    0.01241    0.01402
 17 O    -0.00000    0.05329    0.17441
 18 O     0.00000   -0.01329   -0.00093
 19 Ti   -0.00000    0.07204    0.10653
 20 Ir    0.00000   -0.12533   -0.61302
 21 O    -0.13727    0.22293    0.13920
 22 O     0.13727    0.22293    0.13920
 23 O    -0.00000    0.05131   -0.08883
 24 O     0.00000   -0.00957    2.11180
 25 Ti   -0.00000    0.02403   -3.32701
 26 Ti   -0.00000    0.00305    3.10173
 27 O    -2.40781   -0.00050   -0.98008
 28 O     2.40781   -0.00050   -0.98008
 29 O     0.00000   -0.01679    1.03406
 30 O     0.00000   -0.00641   -1.70874
 31 Ti   -0.00000    0.02566    2.13692
 32 Ti   -0.00000    0.09490   -1.09620
 33 O    -0.83320   -0.04587    0.09699
 34 O     0.83320   -0.04587    0.09699
 35 O     0.00000   -0.02294   -1.05409
 36 O     0.00000   -0.04245    0.04393
 37 Ti   -0.00000    0.11402   -0.07341
 38 Ti   -0.00000    0.02582    0.03061
 39 O     0.02368    0.00006    0.00319
 40 O    -0.02368    0.00006    0.00319
 41 O     0.00000   -0.04685    0.01847
 42 O     0.00000    0.00200    0.00842
 43 Ti    0.00000   -0.08910    0.11418
 44 Ti    0.00000   -0.06894    0.19812
 45 O    -0.17287   -0.21981    0.18219
 46 O     0.17287   -0.21981    0.18219
 47 O     0.00000   -0.02256    0.00857
 48 O    -0.00000    0.00429    2.10809
 49 Ti   -0.00000    0.02228   -3.28042
 50 Ti   -0.00000    0.00006    3.10398
 51 O    -2.41158   -0.00152   -0.98171
 52 O     2.41158   -0.00152   -0.98171
 53 O    -0.00000    0.01644    0.96503
 54 O    -0.00000    0.00276   -1.70712
 55 Ti    0.00000   -0.01971    2.13107
 56 Ti    0.00000   -0.12998   -0.98195
 57 O    -0.79692   -0.03787    0.05781
 58 O     0.79692   -0.03787    0.05781
 59 O    -0.00000    0.05176   -1.03789
 60 O    -0.00000    0.02715    0.03223
 61 Ti   -0.00000    0.01277    0.01728
 62 Ti   -0.00000    0.00288    0.00817
 63 O     0.00305   -0.01199    0.01044
 64 O    -0.00305   -0.01199    0.01044
 65 O    -0.00000    0.00495   -0.00452
 66 O    -0.00000    0.00575   -0.02743
 67 Ti   -0.00000    0.04014   -0.00058
 68 Ti    0.00000   -0.06241    0.08477
 69 O    -0.01902    0.02229   -0.01555
 70 O     0.01902    0.02229   -0.01555
 71 O     0.00000    0.00074   -0.00545
 72 N     0.00000   -0.24527    0.01438
 73 N    -0.00000    0.13774   -0.11935
 74 O    -0.00000    0.15503   -0.14020

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N O               
          O         Ti            
           Ti   N Ti  O           
        O   O                     
         Ti   O     O             
       Ti   Ti  Ir                
        O   O O   OTi   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    1.877035   24.947279    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.438653   23.932850    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.440900   23.640737    ( 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  07:48:45  -2.50   +inf  -612.232091    2      1      
iter:   2  07:50:33  -2.98  -3.46  -612.274845    3      1      
iter:   3  07:52:23  -3.24  -3.41  -612.253784    3      1      
