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

User:   hao@node045.cluster
Date:   Sun Jan 23 05:52:57 2022
Arch:   x86_64
Pid:    91354
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

Input parameters:
  h: 0.18
  kpts: [3 3 1]
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

O-setup:
  name: Oxygen
  id: 08071ca1eed670e7821b24b7eb4d558c
  Z: 8
  valence: 6
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz
  cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -24.041   0.688
    2p(4.00)    -8.984   0.598
    *s           3.170   0.688
    *p          18.228   0.598
    *d           0.000   0.619

  Using partial waves for O as LCAO basis

Ti-setup:
  name: Titanium
  id: 1b6312fe6618ebc651a5d1ca323325ce
  Z: 22
  valence: 12
  core: 10
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/Ti.RPBE.gz
  cutoffs: 1.22(comp), 2.23(filt), 1.02(core), lmax=2
  valence states:
                energy  radius
    3s(2.00)   -62.726   1.270
    4s(2.00)    -4.420   1.270
    3p(6.00)   -38.898   1.058
    4p(0.00)    -1.472   1.058
    3d(2.00)    -4.207   1.058
    *d          23.004   1.058

  Using partial waves for Ti as LCAO basis

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

  Using partial waves for Ir as LCAO basis

N-setup:
  name: Nitrogen
  id: ee8436d228dc42b9589ef0e60c8ce05c
  Z: 7
  valence: 5
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/N.RPBE.gz
  cutoffs: 0.58(comp), 1.11(filt), 0.96(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -18.658   0.603
    2p(3.00)    -7.050   0.529
    *s           8.553   0.603
    *p          20.161   0.529
    *d           0.000   0.577

  Using partial waves for N as LCAO basis

Reference energy: -1121834.260624

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

Convergence criteria:
  Maximum total energy change: 0.0005 eV / electron
  Maximum integral of absolute density change: 0.0001 electrons
  Maximum integral of absolute eigenstate change: 4e-08 eV^2
  Maximum number of iterations: 333

Symmetries present (total): 2

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

9 k-points: 3 x 3 x 1 Monkhorst-Pack grid
4 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/9
   1:     0.00000000    0.33333333    0.00000000          2/9
   2:     0.33333333    0.00000000    0.00000000          2/9
   3:     0.33333333    0.33333333    0.00000000          4/9

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Eigensolver
   Davidson(niter=2, smin=None, normalize=True) 

Densities:
  Coarse grid: 36*48*180 grid
  Fine grid: 72*96*360 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 72*96*360 grid
  Using the RPBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    6*3+1=19 point O(h^6) finite-difference Laplacian stencil;
    FFT axes: [0, 1];
    FST axes: [2].
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 140.54 MiB
  Calculator: 956.78 MiB
    Density: 70.63 MiB
      Arrays: 15.24 MiB
      Localized functions: 49.59 MiB
      Mixer: 5.80 MiB
    Hamiltonian: 13.62 MiB
      Arrays: 9.97 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.65 MiB
    Wavefunctions: 872.53 MiB
      Arrays psit_nG: 418.82 MiB
      Eigensolver: 444.51 MiB
      Projections: 1.51 MiB
      Projectors: 7.69 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
                                  
            O                     
                  O               
          O      N  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    2.453767   24.108963    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.504770   23.415503    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.772518   23.857803    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:55:47  +0.73   +inf  -725.920864    4      1      
iter:   2  05:57:44  -0.13  -0.89  -686.075337    34     1      
iter:   3  05:59:45  +0.46  -0.94  -602.825528    34     1      
iter:   4  06:01:45  +0.51  -1.23  -607.638578    36     1      
iter:   5  06:03:46  +0.04  -1.33  -609.507898    5      1      
iter:   6  06:05:47  -0.25  -1.37  -625.039922    33     1      
iter:   7  06:07:47  -0.57  -1.21  -610.715623    4      1      
iter:   8  06:09:48  -0.17  -1.37  -621.327174    36     1      
iter:   9  06:11:49  -0.46  -1.46  -612.799330    33     1      
iter:  10  06:13:45  -0.99  -1.62  -611.537598    33     1      
iter:  11  06:15:45  -1.05  -1.57  -612.784061    4      1      
iter:  12  06:17:44  -1.31  -1.75  -612.151399    4      1      
iter:  13  06:19:44  -1.66  -1.83  -612.573186    4      1      
iter:  14  06:21:43  -1.65  -1.91  -611.549754    31     1      
iter:  15  06:23:43  -1.46  -2.03  -611.162947    5      1      
iter:  16  06:25:42  -1.89  -2.16  -610.830617    33     1      
iter:  17  06:27:42  -1.84  -2.20  -610.349628    35     1      
iter:  18  06:29:41  -2.16  -2.27  -610.189774    26     1      
iter:  19  06:31:40  -1.89  -2.28  -610.477183    34     1      
iter:  20  06:33:39  -2.40  -2.06  -610.119385    3      1      
iter:  21  06:35:38  -2.69  -2.33  -610.107367    2      1      
iter:  22  06:37:38  -2.25  -2.37  -610.043694    4      1      
iter:  23  06:39:37  -2.73  -2.66  -610.004093    4      1      
iter:  24  06:41:35  -3.09  -2.70  -610.005462    2      1      
iter:  25  06:43:34  -3.20  -2.80  -610.037891    3      1      
iter:  26  06:45:33  -3.59  -2.89  -610.041400    2      1      
iter:  27  06:47:37  -3.70  -2.98  -610.026853    3      1      
iter:  28  06:49:43  -3.90  -3.10  -610.006840    3      1      
iter:  29  06:51:49  -4.05  -3.18  -610.022172    3      1      
iter:  30  06:53:57  -3.94  -3.20  -610.020917    3      1      
iter:  31  06:56:03  -4.15  -3.31  -610.014096    2      1      
iter:  32  06:58:10  -4.46  -3.67  -610.011375    3      1      
iter:  33  07:00:17  -4.75  -3.76  -610.012090    3      1      
iter:  34  07:02:22  -4.86  -3.96  -610.010711    2      1      
iter:  35  07:04:28  -5.16  -4.08  -610.011000    2      1      
iter:  36  07:06:35  -5.41  -4.11  -610.011421    2      1      
iter:  37  07:08:41  -5.61  -4.17  -610.012249    2      1      
iter:  38  07:10:47  -5.77  -4.21  -610.011342    2      1      
iter:  39  07:12:54  -5.92  -4.44  -610.011861    2      1      
iter:  40  07:15:00  -6.10  -4.59  -610.011768    2      1      
iter:  41  07:17:06  -6.25  -4.64  -610.011894    2      1      
iter:  42  07:19:12  -6.34  -4.70  -610.011632    2      1      
iter:  43  07:21:18  -6.47  -4.80  -610.011734    2      1      
iter:  44  07:23:26  -6.49  -4.98  -610.011825    2      1      
iter:  45  07:25:32  -6.74  -5.08  -610.011882    2      1      
iter:  46  07:27:36  -6.95  -5.16  -610.011810    2      1      
iter:  47  07:29:42  -6.99  -5.33  -610.011840    2      1      
iter:  48  07:31:48  -7.20  -5.44  -610.011821    2      1      
iter:  49  07:33:54  -7.33  -5.54  -610.011833    2      1      
iter:  50  07:36:01  -7.41  -5.68  -610.011830    1      1      

Converged after 50 iterations.

Dipole moment: (-53.287711, -24.704322, 0.151396) |e|*Ang

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

Kinetic:       +659.964044
Potential:     -809.193546
External:        +0.000000
XC:            -491.693361
Entropy (-ST):   -0.454397
Local:          +31.138232
--------------------------
Free energy:   -610.239029
Extrapolated:  -610.011830

Fermi level: -6.53618

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -6.79839    0.20717
  0   296     -6.69456    0.18439
  0   297     -6.45057    0.06626
  0   298     -6.43949    0.06122

  1   295     -6.83713    0.42356
  1   296     -6.67068    0.35258
  1   297     -6.48509    0.16667
  1   298     -6.46489    0.14621



Forces in eV/Ang:
  0 O    -0.00000    0.00438    2.15232
  1 Ti    0.00000   -0.04372   -3.39704
  2 Ti    0.00000   -0.00295    3.07038
  3 O    -2.43585    0.00216   -0.97159
  4 O     2.43585    0.00216   -0.97159
  5 O     0.00000   -0.00353    1.19313
  6 O    -0.00000    0.00516   -1.63761
  7 Ti    0.00000   -0.00182    2.01664
  8 Ti   -0.00000    0.02661   -1.01498
  9 O    -0.76924    0.06263    0.07978
 10 O     0.76924    0.06263    0.07978
 11 O     0.00000   -0.01417   -0.95545
 12 O     0.00000   -0.00656    0.00872
 13 Ti   -0.00000    0.35981   -0.12231
 14 Ti   -0.00000    0.00053   -0.29517
 15 O    -0.04056   -0.04177    0.07269
 16 O     0.04056   -0.04177    0.07269
 17 O    -0.00000    0.48178   -1.32987
 18 O    -0.00000    0.06575    0.33927
 19 Ti   -0.00000    0.45129   -0.22824
 20 Ir    0.00000   -1.87115    1.70781
 21 O    -0.01482   -0.50618   -0.08944
 22 O     0.01482   -0.50618   -0.08944
 23 O    -0.00000    0.19483   -0.12683
 24 O     0.00000   -0.00875    2.14221
 25 Ti   -0.00000    0.02174   -3.40537
 26 Ti   -0.00000    0.00344    3.06820
 27 O    -2.43340   -0.00056   -0.96999
 28 O     2.43340   -0.00056   -0.96999
 29 O     0.00000   -0.01384    1.10741
 30 O     0.00000   -0.00662   -1.63608
 31 Ti   -0.00000    0.02399    2.04513
 32 Ti   -0.00000    0.09245   -1.22783
 33 O    -0.82605   -0.04144    0.12116
 34 O     0.82605   -0.04144    0.12116
 35 O     0.00000   -0.01683   -0.93256
 36 O    -0.00000    0.06187    0.10434
 37 Ti    0.00000   -0.44359    0.07002
 38 Ti    0.00000   -0.06612   -0.34216
 39 O    -0.07599    0.05048    0.04667
 40 O     0.07599    0.05048    0.04667
 41 O    -0.00000    0.17194    0.39949
 42 O    -0.00000    0.20048    0.42236
 43 Ti    0.00000   -0.61196   -0.36963
 44 Ti    0.00000   -1.65152   -0.85500
 45 O    -0.42052    1.82039    0.19094
 46 O     0.42052    1.82039    0.19094
 47 O    -0.00000    0.30662    0.39985
 48 O    -0.00000    0.00407    2.13832
 49 Ti   -0.00000    0.02224   -3.36473
 50 Ti    0.00000   -0.00006    3.07120
 51 O    -2.43708   -0.00170   -0.97156
 52 O     2.43708   -0.00170   -0.97156
 53 O    -0.00000    0.01538    1.04536
 54 O    -0.00000    0.00326   -1.63550
 55 Ti    0.00000   -0.01988    2.03833
 56 Ti    0.00000   -0.12975   -1.12872
 57 O    -0.78916   -0.03527    0.08023
 58 O     0.78916   -0.03527    0.08023
 59 O    -0.00000    0.04933   -0.91632
 60 O     0.00000   -0.04241    0.15720
 61 Ti    0.00000   -0.09389   -0.40564
 62 Ti   -0.00000    0.08100   -0.33730
 63 O     0.01640   -0.00474    0.07620
 64 O    -0.01640   -0.00474    0.07620
 65 O     0.00000   -0.14804    0.59678
 66 O     0.00000   -0.20881    0.31307
 67 Ti   -0.00000    0.22684   -0.43090
 68 Ti   -0.00000    2.10729   -0.79211
 69 O    -0.64455   -1.42352    0.81384
 70 O     0.64455   -1.42352    0.81384
 71 O     0.00000   -0.58483    0.11271
 72 N     0.00000   -0.40295    0.88317
 73 N     0.00000   -0.01132   -0.78110
 74 O    -0.00000    1.42769   -1.00955

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     O               
          O      N  Ti            
           Ti   N Ti  O           
        O   O                     
         Ti   O     O             
       Ti   Ti  IrO               
        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    2.445025   24.121614    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.498269   23.413309    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.784825   23.861532    ( 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  08:07:33  -2.22   +inf  -610.301359    4      1      
iter:   2  08:09:39  -2.27  -2.44  -610.474715    31     1      
iter:   3  08:11:47  -2.90  -2.58  -610.232337    33     1      
iter:   4  08:13:52  -3.03  -2.81  -610.091598    33     1      
iter:   5  08:15:57  -2.89  -3.10  -610.014035    4      1      
iter:   6  08:18:02  -3.14  -2.83  -610.028761    2      1      
iter:   7  08:20:09  -3.51  -3.20  -610.105279    3      1      
iter:   8  08:22:15  -3.72  -3.15  -610.074255    3      1      
iter:   9  08:24:20  -3.58  -3.30  -610.015196    4      1      
iter:  10  08:26:26  -3.84  -3.23  -610.058617    3      1      
iter:  11  08:28:34  -4.36  -3.50  -610.043733    3      1      
iter:  12  08:30:40  -4.25  -3.78  -610.023419    3      1      
iter:  13  08:32:47  -4.57  -3.49  -610.039988    3      1      
iter:  14  08:34:53  -5.10  -4.07  -610.036955    3      1      
iter:  15  08:36:59  -5.30  -4.17  -610.037862    2      1      
iter:  16  08:39:06  -5.59  -4.33  -610.038402    2      1      
iter:  17  08:41:12  -5.81  -4.39  -610.039216    2      1      
iter:  18  08:43:19  -5.91  -4.46  -610.038280    2      1      
iter:  19  08:45:24  -6.27  -4.78  -610.038350    2      1      
iter:  20  08:47:26  -6.37  -4.86  -610.038343    2      1      
iter:  21  08:49:25  -6.55  -5.10  -610.038260    2      1      
iter:  22  08:51:27  -6.61  -5.21  -610.038352    2      1      
iter:  23  08:53:29  -6.75  -5.31  -610.038322    2      1      
iter:  24  08:55:30  -7.04  -5.39  -610.038353    2      1      
iter:  25  08:57:31  -7.21  -5.48  -610.038334    2      1      
iter:  26  08:59:32  -7.36  -5.64  -610.038319    2      1      
iter:  27  09:01:33  -7.37  -5.69  -610.038321    2      1      
iter:  28  09:03:35  -7.52  -5.84  -610.038344    2      1      

Converged after 28 iterations.

Dipole moment: (-53.287870, -24.700652, 0.093517) |e|*Ang

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

Kinetic:       +657.916734
Potential:     -807.695167
External:        +0.000000
XC:            -491.168037
Entropy (-ST):   -0.452056
Local:          +31.134153
--------------------------
Free energy:   -610.264372
Extrapolated:  -610.038344

Fermi level: -6.59185

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -6.85176    0.20685
  0   296     -6.75944    0.18719
  0   297     -6.50096    0.06383
  0   298     -6.49476    0.06105

  1   295     -6.89081    0.42316
  1   296     -6.73718    0.36023
  1   297     -6.53768    0.16346
  1   298     -6.51563    0.14142



Forces in eV/Ang:
  0 O    -0.00000    0.00435    2.15117
  1 Ti    0.00000   -0.04346   -3.39271
  2 Ti    0.00000   -0.00294    3.07098
  3 O    -2.43425    0.00213   -0.97203
  4 O     2.43425    0.00213   -0.97203
  5 O     0.00000   -0.00364    1.18906
  6 O    -0.00000    0.00513   -1.64082
  7 Ti    0.00000   -0.00147    2.02066
  8 Ti   -0.00000    0.02680   -1.00810
  9 O    -0.76951    0.06250    0.07865
 10 O     0.76951    0.06250    0.07865
 11 O     0.00000   -0.01422   -0.96060
 12 O     0.00000   -0.00746    0.00356
 13 Ti   -0.00000    0.35110   -0.12505
 14 Ti   -0.00000    0.00076   -0.28002
 15 O    -0.03654   -0.04016    0.07118
 16 O     0.03654   -0.04016    0.07118
 17 O    -0.00000    0.47978   -1.30675
 18 O    -0.00000    0.06172    0.32116
 19 Ti   -0.00000    0.45022   -0.20170
 20 Ir    0.00000   -1.83001    1.74653
 21 O    -0.02238   -0.48885   -0.09714
 22 O     0.02238   -0.48885   -0.09714
 23 O    -0.00000    0.18783   -0.14226
 24 O     0.00000   -0.00872    2.14106
 25 Ti   -0.00000    0.02168   -3.40093
 26 Ti   -0.00000    0.00340    3.06874
 27 O    -2.43182   -0.00054   -0.97043
 28 O     2.43182   -0.00054   -0.97043
 29 O     0.00000   -0.01382    1.10322
 30 O     0.00000   -0.00654   -1.63918
 31 Ti   -0.00000    0.02381    2.04931
 32 Ti   -0.00000    0.09222   -1.22088
 33 O    -0.82635   -0.04146    0.12003
 34 O     0.82635   -0.04146    0.12003
 35 O     0.00000   -0.01701   -0.93760
 36 O    -0.00000    0.05995    0.09886
 37 Ti    0.00000   -0.43200    0.06963
 38 Ti    0.00000   -0.06362   -0.32572
 39 O    -0.07175    0.04868    0.04540
 40 O     0.07175    0.04868    0.04540
 41 O    -0.00000    0.16766    0.38755
 42 O    -0.00000    0.19581    0.40374
 43 Ti    0.00000   -0.60145   -0.33424
 44 Ti    0.00000   -1.70334   -0.63964
 45 O    -0.42593    1.77760    0.17458
 46 O     0.42593    1.77760    0.17458
 47 O    -0.00000    0.30588    0.37458
 48 O    -0.00000    0.00405    2.13724
 49 Ti   -0.00000    0.02206   -3.36037
 50 Ti    0.00000   -0.00004    3.07173
 51 O    -2.43548   -0.00169   -0.97200
 52 O     2.43548   -0.00169   -0.97200
 53 O    -0.00000    0.01534    1.04128
 54 O    -0.00000    0.00321   -1.63858
 55 Ti    0.00000   -0.02006    2.04220
 56 Ti    0.00000   -0.12957   -1.12236
 57 O    -0.78943   -0.03522    0.07916
 58 O     0.78943   -0.03522    0.07916
 59 O    -0.00000    0.04954   -0.92100
 60 O     0.00000   -0.04042    0.15264
 61 Ti    0.00000   -0.09438   -0.39440
 62 Ti   -0.00000    0.07738   -0.32368
 63 O     0.01677   -0.00429    0.07399
 64 O    -0.01677   -0.00429    0.07399
 65 O     0.00000   -0.14272    0.58405
 66 O     0.00000   -0.20303    0.29797
 67 Ti   -0.00000    0.21475   -0.40266
 68 Ti   -0.00000    2.05668   -0.76613
 69 O    -0.64169   -1.39728    0.79638
 70 O     0.64169   -1.39728    0.79638
 71 O     0.00000   -0.57148    0.10049
 72 N     0.00000   -0.63021    0.57153
 73 N    -0.00000    0.57609   -0.44185
 74 O    -0.00000    1.21270   -1.17014

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     O               
          O      N                
           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    2.432997   24.134525    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.494632   23.413400    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.797636   23.865210    ( 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  09:08:41  -2.25   +inf  -610.198482    4      1      
iter:   2  09:10:42  -2.50  -2.59  -610.318168    4      1      
iter:   3  09:12:49  -3.03  -2.72  -610.166554    4      1      
iter:   4  09:14:55  -3.28  -2.97  -610.081941    4      1      
iter:   5  09:17:02  -2.85  -3.30  -610.056159    5      1      
iter:   6  09:19:08  -3.18  -2.60  -610.072559    3      1      
iter:   7  09:21:16  -3.54  -3.20  -610.101776    3      1      
iter:   8  09:23:21  -4.11  -3.27  -610.090037    3      1      
iter:   9  09:25:28  -4.02  -3.36  -610.062057    3      1      
iter:  10  09:27:34  -4.26  -3.82  -610.058505    2      1      
iter:  11  09:29:41  -4.45  -3.90  -610.063533    3      1      
iter:  12  09:31:47  -4.86  -4.04  -610.059852    3      1      
iter:  13  09:33:50  -5.34  -4.19  -610.062050    2      1      
iter:  14  09:35:58  -5.47  -4.24  -610.060715    2      1      
iter:  15  09:38:05  -5.64  -4.38  -610.060646    2      1      
iter:  16  09:40:12  -5.91  -4.48  -610.060664    2      1      
iter:  17  09:42:19  -6.20  -4.58  -610.060754    2      1      
iter:  18  09:44:25  -6.51  -4.84  -610.060900    2      1      
iter:  19  09:46:26  -6.60  -4.96  -610.060792    2      1      
iter:  20  09:48:26  -6.77  -5.07  -610.060907    2      1      
iter:  21  09:50:28  -7.03  -5.13  -610.060861    2      1      
iter:  22  09:52:29  -7.17  -5.26  -610.060886    2      1      
iter:  23  09:54:30  -7.30  -5.39  -610.060856    2      1      
iter:  24  09:56:33  -7.53  -5.58  -610.060848    2      1      

Converged after 24 iterations.

Dipole moment: (-53.288008, -24.705117, 0.040786) |e|*Ang

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

Kinetic:       +656.526180
Potential:     -806.735040
External:        +0.000000
XC:            -490.759309
Entropy (-ST):   -0.448582
Local:          +31.131612
--------------------------
Free energy:   -610.285138
Extrapolated:  -610.060848

Fermi level: -6.64276

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -6.90045    0.20652
  0   296     -6.82198    0.19049
  0   297     -6.54735    0.06179
  0   298     -6.54358    0.06012

  1   295     -6.93979    0.42276
  1   296     -6.80077    0.36854
  1   297     -6.58435    0.15910
  1   298     -6.56234    0.13739



Forces in eV/Ang:
  0 O    -0.00000    0.00434    2.14973
  1 Ti    0.00000   -0.04322   -3.38820
  2 Ti    0.00000   -0.00292    3.07205
  3 O    -2.43317    0.00211   -0.97206
  4 O     2.43317    0.00211   -0.97206
  5 O     0.00000   -0.00373    1.18595
  6 O    -0.00000    0.00509   -1.64376
  7 Ti    0.00000   -0.00135    2.02495
  8 Ti   -0.00000    0.02697   -1.00164
  9 O    -0.76956    0.06235    0.07791
 10 O     0.76956    0.06235    0.07791
 11 O     0.00000   -0.01431   -0.96520
 12 O     0.00000   -0.00841    0.00042
 13 Ti   -0.00000    0.33897   -0.12786
 14 Ti   -0.00000    0.00118   -0.26485
 15 O    -0.03235   -0.03856    0.06983
 16 O     0.03235   -0.03856    0.06983
 17 O    -0.00000    0.48042   -1.26662
 18 O    -0.00000    0.05729    0.30366
 19 Ti   -0.00000    0.44661   -0.17751
 20 Ir    0.00000   -1.79604    1.76640
 21 O    -0.02957   -0.46982   -0.10177
 22 O     0.02957   -0.46982   -0.10177
 23 O    -0.00000    0.17955   -0.15251
 24 O     0.00000   -0.00873    2.13964
 25 Ti   -0.00000    0.02168   -3.39634
 26 Ti   -0.00000    0.00338    3.06980
 27 O    -2.43074   -0.00053   -0.97048
 28 O     2.43074   -0.00053   -0.97048
 29 O     0.00000   -0.01380    1.09987
 30 O     0.00000   -0.00645   -1.64202
 31 Ti   -0.00000    0.02382    2.05369
 32 Ti   -0.00000    0.09219   -1.21373
 33 O    -0.82643   -0.04149    0.11924
 34 O     0.82643   -0.04149    0.11924
 35 O     0.00000   -0.01713   -0.94219
 36 O    -0.00000    0.05771    0.09378
 37 Ti    0.00000   -0.41703    0.06917
 38 Ti    0.00000   -0.06099   -0.30897
 39 O    -0.06757    0.04683    0.04420
 40 O     0.06757    0.04683    0.04420
 41 O    -0.00000    0.16296    0.37409
 42 O    -0.00000    0.19081    0.38530
 43 Ti    0.00000   -0.58703   -0.30059
 44 Ti    0.00000   -1.75866   -0.39531
 45 O    -0.42912    1.73057    0.15715
 46 O     0.42912    1.73057    0.15715
 47 O    -0.00000    0.30403    0.34925
 48 O    -0.00000    0.00406    2.13586
 49 Ti   -0.00000    0.02183   -3.35571
 50 Ti    0.00000   -0.00004    3.07280
 51 O    -2.43439   -0.00168   -0.97202
 52 O     2.43439   -0.00168   -0.97202
 53 O    -0.00000    0.01534    1.03806
 54 O    -0.00000    0.00316   -1.64141
 55 Ti    0.00000   -0.02019    2.04644
 56 Ti    0.00000   -0.12960   -1.11605
 57 O    -0.78952   -0.03509    0.07851
 58 O     0.78952   -0.03509    0.07851
 59 O    -0.00000    0.04973   -0.92516
 60 O     0.00000   -0.03754    0.14875
 61 Ti    0.00000   -0.09547   -0.38174
 62 Ti   -0.00000    0.07344   -0.30999
 63 O     0.01715   -0.00372    0.07192
 64 O    -0.01715   -0.00372    0.07192
 65 O     0.00000   -0.13704    0.57054
 66 O     0.00000   -0.19641    0.28323
 67 Ti   -0.00000    0.20112   -0.37457
 68 Ti   -0.00000    1.99940   -0.73961
 69 O    -0.63675   -1.36663    0.77719
 70 O     0.63675   -1.36663    0.77719
 71 O     0.00000   -0.55545    0.09060
 72 N     0.00000   -0.62582    0.38433
 73 N    -0.00000    0.80041   -0.35491
 74 O    -0.00000    1.00133   -1.33742

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     O               
          O      N                
           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    2.419248   24.142589    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.498195   23.418023    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.805095   23.866719    ( 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  10:10:38  -2.43   +inf  -610.102002    3      1      
iter:   2  10:12:44  -3.04  -3.38  -610.079906    3      1      
iter:   3  10:14:52  -3.33  -3.40  -610.089434    3      1      
iter:   4  10:16:58  -3.19  -3.54  -610.073413    3      1      
iter:   5  10:19:06  -3.84  -3.67  -610.080709    3      1      
iter:   6  10:21:12  -4.22  -3.72  -610.081595    2      1      
iter:   7  10:23:19  -4.22  -3.68  -610.076183    3      1      
iter:   8  10:25:26  -3.95  -3.89  -610.078274    3      1      
iter:   9  10:27:33  -4.18  -4.03  -610.074635    3      1      
iter:  10  10:29:40  -4.74  -4.10  -610.075523    2      1      
iter:  11  10:31:47  -4.87  -4.21  -610.075571    2      1      
iter:  12  10:33:54  -5.45  -4.43  -610.075763    2      1      
iter:  13  10:36:00  -5.18  -4.64  -610.075707    2      1      
iter:  14  10:38:06  -5.88  -4.66  -610.075819    2      1      
iter:  15  10:40:13  -5.69  -4.73  -610.075629    2      1      
iter:  16  10:42:18  -5.69  -4.74  -610.076174    2      1      
iter:  17  10:44:19  -6.27  -4.92  -610.075682    2      1      
iter:  18  10:46:21  -6.66  -5.02  -610.075865    2      1      
iter:  19  10:48:23  -6.79  -5.20  -610.075857    2      1      
iter:  20  10:50:25  -7.07  -5.32  -610.075876    2      1      
iter:  21  10:52:27  -7.47  -5.39  -610.075847    2      1      

Converged after 21 iterations.

Dipole moment: (-53.288112, -24.722824, 0.018267) |e|*Ang

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

Kinetic:       +656.978907
Potential:     -807.209015
External:        +0.000000
XC:            -490.756127
Entropy (-ST):   -0.445201
Local:          +31.132988
--------------------------
Free energy:   -610.298448
Extrapolated:  -610.075847

Fermi level: -6.66469

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -6.92123    0.20636
  0   296     -6.85387    0.19310
  0   297     -6.56801    0.06123
  0   298     -6.56157    0.05841

  1   295     -6.96077    0.42256
  1   296     -6.83248    0.37450
  1   297     -6.60186    0.15462
  1   298     -6.58317    0.13635



Forces in eV/Ang:
  0 O    -0.00000    0.00429    2.14884
  1 Ti    0.00000   -0.04310   -3.38519
  2 Ti    0.00000   -0.00289    3.07298
  3 O    -2.43186    0.00209   -0.97257
  4 O     2.43186    0.00209   -0.97257
  5 O     0.00000   -0.00379    1.18314
  6 O    -0.00000    0.00505   -1.64665
  7 Ti    0.00000   -0.00115    2.02765
  8 Ti   -0.00000    0.02717   -0.99860
  9 O    -0.76991    0.06241    0.07676
 10 O     0.76991    0.06241    0.07676
 11 O     0.00000   -0.01439   -0.96906
 12 O     0.00000   -0.00931    0.00041
 13 Ti   -0.00000    0.32559   -0.13061
 14 Ti   -0.00000    0.00224   -0.25600
 15 O    -0.02942   -0.03754    0.06782
 16 O     0.02942   -0.03754    0.06782
 17 O    -0.00000    0.48580   -1.21081
 18 O    -0.00000    0.05395    0.29338
 19 Ti   -0.00000    0.44014   -0.16868
 20 Ir    0.00000   -1.78595    1.73903
 21 O    -0.03258   -0.45622   -0.09947
 22 O     0.03258   -0.45622   -0.09947
 23 O    -0.00000    0.17153   -0.15043
 24 O     0.00000   -0.00869    2.13865
 25 Ti   -0.00000    0.02179   -3.39320
 26 Ti   -0.00000    0.00334    3.07071
 27 O    -2.42947   -0.00052   -0.97099
 28 O     2.42947   -0.00052   -0.97099
 29 O     0.00000   -0.01381    1.09654
 30 O     0.00000   -0.00643   -1.64487
 31 Ti   -0.00000    0.02387    2.05659
 32 Ti   -0.00000    0.09203   -1.20924
 33 O    -0.82675   -0.04169    0.11806
 34 O     0.82675   -0.04169    0.11806
 35 O     0.00000   -0.01725   -0.94639
 36 O    -0.00000    0.05524    0.08988
 37 Ti    0.00000   -0.40143    0.06816
 38 Ti    0.00000   -0.05976   -0.29829
 39 O    -0.06532    0.04556    0.04234
 40 O     0.06532    0.04556    0.04234
 41 O    -0.00000    0.15944    0.36118
 42 O    -0.00000    0.18713    0.37355
 43 Ti    0.00000   -0.57092   -0.28509
 44 Ti    0.00000   -1.80731   -0.19667
 45 O    -0.42577    1.69513    0.14413
 46 O     0.42577    1.69513    0.14413
 47 O    -0.00000    0.30077    0.33176
 48 O    -0.00000    0.00408    2.13501
 49 Ti   -0.00000    0.02160   -3.35258
 50 Ti    0.00000   -0.00003    3.07368
 51 O    -2.43309   -0.00167   -0.97255
 52 O     2.43309   -0.00167   -0.97255
 53 O    -0.00000    0.01542    1.03487
 54 O    -0.00000    0.00317   -1.64427
 55 Ti    0.00000   -0.02045    2.04920
 56 Ti    0.00000   -0.12967   -1.11278
 57 O    -0.78988   -0.03492    0.07736
 58 O     0.78988   -0.03492    0.07736
 59 O    -0.00000    0.04991   -0.92897
 60 O     0.00000   -0.03328    0.14611
 61 Ti    0.00000   -0.09774   -0.37185
 62 Ti   -0.00000    0.07060   -0.30165
 63 O     0.01710   -0.00320    0.06985
 64 O    -0.01710   -0.00320    0.06985
 65 O     0.00000   -0.13284    0.56007
 66 O     0.00000   -0.19086    0.27460
 67 Ti   -0.00000    0.19004   -0.35961
 68 Ti   -0.00000    1.95348   -0.72439
 69 O    -0.63030   -1.34034    0.76192
 70 O     0.63030   -1.34034    0.76192
 71 O     0.00000   -0.54031    0.08704
 72 N    -0.00000    0.02891    0.81406
 73 N    -0.00000    0.17145   -0.87011
 74 O    -0.00000    1.07347   -1.45619

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     O               
          O      N                
           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    2.401120   24.166700    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.493928   23.420413    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.820645   23.871016    ( 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  11:08:26  -1.98   +inf  -610.376732    4      1      
iter:   2  11:10:31  -2.17  -2.43  -610.591566    32     1      
iter:   3  11:12:36  -2.76  -2.57  -610.343475    33     1      
iter:   4  11:14:41  -2.66  -2.74  -610.106011    33     1      
iter:   5  11:16:44  -3.28  -3.17  -610.215134    3      1      
iter:   6  11:18:49  -2.90  -2.93  -610.082511    5      1      
iter:   7  11:20:54  -3.23  -3.01  -610.076069    3      1      
iter:   8  11:23:00  -3.01  -2.87  -610.124154    3      1      
iter:   9  11:25:05  -3.59  -2.52  -610.074373    3      1      
iter:  10  11:27:13  -3.61  -2.94  -610.106263    3      1      
iter:  11  11:29:11  -3.51  -3.65  -610.132116    3      1      
iter:  12  11:31:17  -3.94  -3.37  -610.131835    2      1      
iter:  13  11:33:21  -4.29  -3.39  -610.115445    3      1      
iter:  14  11:35:27  -4.50  -3.72  -610.109242    3      1      
iter:  15  11:37:32  -4.88  -3.93  -610.106656    2      1      
iter:  16  11:39:38  -5.01  -4.16  -610.102056    3      1      
iter:  17  11:41:40  -5.44  -4.15  -610.104741    3      1      
iter:  18  11:43:45  -5.50  -4.42  -610.104769    2      1      
iter:  19  11:45:47  -5.80  -4.48  -610.104715    2      1      
iter:  20  11:47:49  -6.04  -4.52  -610.104468    2      1      
iter:  21  11:49:50  -6.25  -4.81  -610.104312    2      1      
iter:  22  11:51:46  -6.39  -4.88  -610.104733    2      1      
iter:  23  11:53:47  -6.51  -4.82  -610.104546    2      1      
iter:  24  11:55:47  -6.65  -4.97  -610.104578    2      1      
iter:  25  11:57:48  -6.78  -5.15  -610.104515    2      1      
iter:  26  11:59:48  -7.10  -5.21  -610.104529    2      1      
iter:  27  12:01:49  -7.14  -5.27  -610.104494    2      1      
iter:  28  12:03:46  -7.16  -5.45  -610.104467    2      1      
iter:  29  12:05:48  -7.40  -5.58  -610.104463    1      1      
iter:  30  12:07:49  -7.53  -5.67  -610.104481    2      1      

Converged after 30 iterations.

Dipole moment: (-53.288284, -24.727651, -0.056441) |e|*Ang

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

Kinetic:       +655.086729
Potential:     -805.903171
External:        +0.000000
XC:            -490.200375
Entropy (-ST):   -0.439041
Local:          +31.131857
--------------------------
Free energy:   -610.324002
Extrapolated:  -610.104481

Fermi level: -6.73668

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -6.99013    0.20590
  0   296     -6.94538    0.19770
  0   297     -6.63309    0.05821
  0   298     -6.63130    0.05744

  1   295     -7.03006    0.42200
  1   296     -6.92537    0.38596
  1   297     -6.66830    0.14907
  1   298     -6.64874    0.13036



Forces in eV/Ang:
  0 O    -0.00000    0.00426    2.14690
  1 Ti    0.00000   -0.04274   -3.37905
  2 Ti    0.00000   -0.00288    3.07398
  3 O    -2.42976    0.00206   -0.97312
  4 O     2.42976    0.00206   -0.97312
  5 O     0.00000   -0.00393    1.17830
  6 O    -0.00000    0.00502   -1.65124
  7 Ti    0.00000   -0.00097    2.03352
  8 Ti   -0.00000    0.02731   -0.98980
  9 O    -0.77017    0.06232    0.07524
 10 O     0.77017    0.06232    0.07524
 11 O     0.00000   -0.01445   -0.97615
 12 O     0.00000   -0.00991   -0.00360
 13 Ti   -0.00000    0.30671   -0.13336
 14 Ti   -0.00000    0.00183   -0.23410
 15 O    -0.02371   -0.03509    0.06529
 16 O     0.02371   -0.03509    0.06529
 17 O    -0.00000    0.47820   -1.14525
 18 O    -0.00000    0.04842    0.26794
 19 Ti   -0.00000    0.43311   -0.13464
 20 Ir    0.00000   -1.71134    1.78394
 21 O    -0.04354   -0.42701   -0.10701
 22 O     0.04354   -0.42701   -0.10701
 23 O    -0.00000    0.16185   -0.16780
 24 O     0.00000   -0.00869    2.13674
 25 Ti   -0.00000    0.02175   -3.38703
 26 Ti   -0.00000    0.00329    3.07166
 27 O    -2.42739   -0.00051   -0.97156
 28 O     2.42739   -0.00051   -0.97156
 29 O     0.00000   -0.01382    1.09140
 30 O     0.00000   -0.00635   -1.64935
 31 Ti   -0.00000    0.02378    2.06254
 32 Ti   -0.00000    0.09200   -1.19974
 33 O    -0.82706   -0.04177    0.11652
 34 O     0.82706   -0.04177    0.11652
 35 O     0.00000   -0.01751   -0.95347
 36 O    -0.00000    0.05117    0.08375
 37 Ti    0.00000   -0.37887    0.06452
 38 Ti    0.00000   -0.05550   -0.27409
 39 O    -0.05881    0.04302    0.04022
 40 O     0.05881    0.04302    0.04022
 41 O    -0.00000    0.15128    0.34364
 42 O    -0.00000    0.17901    0.34620
 43 Ti    0.00000   -0.55077   -0.23610
 44 Ti    0.00000   -1.88622    0.16902
 45 O    -0.43160    1.62140    0.12139
 46 O     0.43160    1.62140    0.12139
 47 O    -0.00000    0.29590    0.29760
 48 O    -0.00000    0.00407    2.13322
 49 Ti   -0.00000    0.02131   -3.34631
 50 Ti    0.00000   -0.00000    3.07464
 51 O    -2.43098   -0.00166   -0.97310
 52 O     2.43098   -0.00166   -0.97310
 53 O    -0.00000    0.01542    1.02966
 54 O    -0.00000    0.00310   -1.64872
 55 Ti    0.00000   -0.02054    2.05496
 56 Ti    0.00000   -0.12955   -1.10369
 57 O    -0.79017   -0.03487    0.07593
 58 O     0.79017   -0.03487    0.07593
 59 O    -0.00000    0.05017   -0.93565
 60 O     0.00000   -0.02959    0.13991
 61 Ti    0.00000   -0.09646   -0.35324
 62 Ti   -0.00000    0.06556   -0.28062
 63 O     0.01781   -0.00284    0.06646
 64 O    -0.01781   -0.00284    0.06646
 65 O     0.00000   -0.12501    0.53736
 66 O     0.00000   -0.18177    0.25230
 67 Ti   -0.00000    0.17297   -0.32013
 68 Ti   -0.00000    1.86847   -0.68366
 69 O    -0.61941   -1.29265    0.73334
 70 O     0.61941   -1.29265    0.73334
 71 O     0.00000   -0.51699    0.07113
 72 N     0.00000   -0.29236    0.47403
 73 N    -0.00000    0.55183   -0.64056
 74 O    -0.00000    1.12886   -1.75651

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     O               
          O      N                
           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    2.376010   24.197837    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.488529   23.424923    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.841205   23.876158    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:12:59  -1.78   +inf  -610.492037    4      1      
iter:   2  12:15:04  -1.99  -2.37  -610.768416    33     1      
iter:   3  12:17:05  -2.58  -2.50  -610.462404    34     1      
iter:   4  12:19:10  -2.39  -2.66  -610.132367    34     1      
iter:   5  12:21:16  -3.07  -2.90  -610.259334    4      1      
iter:   6  12:23:22  -2.86  -2.91  -610.123654    5      1      
iter:   7  12:25:28  -3.03  -3.07  -610.116342    3      1      
iter:   8  12:27:33  -3.13  -3.09  -610.215820    3      1      
iter:   9  12:29:40  -3.03  -3.09  -610.145162    4      1      
iter:  10  12:31:44  -3.56  -3.54  -610.120539    3      1      
iter:  11  12:33:51  -4.03  -3.36  -610.149745    3      1      
iter:  12  12:35:55  -4.20  -3.60  -610.134806    3      1      
iter:  13  12:38:00  -4.50  -3.81  -610.141517    3      1      
iter:  14  12:40:05  -4.80  -3.87  -610.139641    2      1      
iter:  15  12:42:11  -4.94  -4.03  -610.139075    2      1      
iter:  16  12:44:10  -5.08  -4.08  -610.139103    2      1      
iter:  17  12:46:16  -5.10  -4.33  -610.139260    2      1      
iter:  18  12:48:21  -5.53  -4.41  -610.139161    2      1      
iter:  19  12:50:27  -5.79  -4.46  -610.139776    2      1      
iter:  20  12:52:33  -6.00  -4.57  -610.139272    2      1      
iter:  21  12:54:38  -6.02  -4.70  -610.139447    2      1      
iter:  22  12:56:35  -6.42  -4.79  -610.139434    2      1      
iter:  23  12:58:39  -6.33  -4.82  -610.139424    2      1      
iter:  24  13:00:46  -6.23  -4.90  -610.139386    2      1      
iter:  25  13:02:52  -6.72  -4.92  -610.139429    2      1      
iter:  26  13:04:58  -6.47  -5.15  -610.139355    2      1      
iter:  27  13:07:03  -6.98  -5.43  -610.139429    2      1      
iter:  28  13:09:07  -7.33  -5.45  -610.139398    2      1      
iter:  29  13:11:02  -7.47  -5.47  -610.139405    2      1      

Converged after 29 iterations.

Dipole moment: (-53.288473, -24.739757, -0.144408) |e|*Ang

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

Kinetic:       +653.067361
Potential:     -804.565784
External:        +0.000000
XC:            -489.561500
Entropy (-ST):   -0.430041
Local:          +31.135538
--------------------------
Free energy:   -610.354426
Extrapolated:  -610.139405

Fermi level: -6.82142

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.07131    0.20535
  0   296     -7.05885    0.20330
  0   297     -6.71332    0.05629
  0   298     -6.70927    0.05461

  1   295     -7.11175    0.42134
  1   296     -7.04004    0.39956
  1   297     -6.74632    0.14249
  1   298     -6.72556    0.12318



Forces in eV/Ang:
  0 O    -0.00000    0.00422    2.14453
  1 Ti    0.00000   -0.04238   -3.37122
  2 Ti    0.00000   -0.00285    3.07569
  3 O    -2.42744    0.00202   -0.97365
  4 O     2.42744    0.00202   -0.97365
  5 O     0.00000   -0.00408    1.17273
  6 O    -0.00000    0.00500   -1.65700
  7 Ti    0.00000   -0.00078    2.04066
  8 Ti   -0.00000    0.02745   -0.97952
  9 O    -0.77050    0.06228    0.07346
 10 O     0.77050    0.06228    0.07346
 11 O     0.00000   -0.01443   -0.98490
 12 O     0.00000   -0.01007   -0.00699
 13 Ti   -0.00000    0.28139   -0.13560
 14 Ti   -0.00000    0.00060   -0.20776
 15 O    -0.01698   -0.03184    0.06188
 16 O     0.01698   -0.03184    0.06188
 17 O    -0.00000    0.46189   -1.05304
 18 O    -0.00000    0.04203    0.23702
 19 Ti   -0.00000    0.42025   -0.09319
 20 Ir    0.00000   -1.60758    1.81325
 21 O    -0.05471   -0.39088   -0.11514
 22 O     0.05471   -0.39088   -0.11514
 23 O    -0.00000    0.15092   -0.18405
 24 O     0.00000   -0.00868    2.13433
 25 Ti   -0.00000    0.02172   -3.37913
 26 Ti   -0.00000    0.00324    3.07331
 27 O    -2.42508   -0.00049   -0.97208
 28 O     2.42508   -0.00049   -0.97208
 29 O     0.00000   -0.01389    1.08535
 30 O     0.00000   -0.00627   -1.65498
 31 Ti   -0.00000    0.02368    2.06974
 32 Ti   -0.00000    0.09202   -1.18868
 33 O    -0.82745   -0.04186    0.11473
 34 O     0.82745   -0.04186    0.11473
 35 O     0.00000   -0.01788   -0.96218
 36 O    -0.00000    0.04556    0.07732
 37 Ti    0.00000   -0.34946    0.05772
 38 Ti    0.00000   -0.04968   -0.24488
 39 O    -0.05053    0.03989    0.03760
 40 O     0.05053    0.03989    0.03760
 41 O    -0.00000    0.13962    0.32246
 42 O    -0.00000    0.16752    0.31287
 43 Ti    0.00000   -0.52358   -0.17692
 44 Ti    0.00000   -1.96477    0.64649
 45 O    -0.43955    1.52056    0.09561
 46 O     0.43955    1.52056    0.09561
 47 O    -0.00000    0.28683    0.25450
 48 O    -0.00000    0.00406    2.13093
 49 Ti   -0.00000    0.02103   -3.33829
 50 Ti    0.00000    0.00003    3.07628
 51 O    -2.42865   -0.00164   -0.97363
 52 O     2.42865   -0.00164   -0.97363
 53 O    -0.00000    0.01540    1.02339
 54 O    -0.00000    0.00301   -1.65431
 55 Ti    0.00000   -0.02061    2.06201
 56 Ti    0.00000   -0.12940   -1.09242
 57 O    -0.79058   -0.03492    0.07430
 58 O     0.79058   -0.03492    0.07430
 59 O    -0.00000    0.05041   -0.94413
 60 O     0.00000   -0.02534    0.13202
 61 Ti    0.00000   -0.09284   -0.32962
 62 Ti   -0.00000    0.05969   -0.25436
 63 O     0.01850   -0.00283    0.06219
 64 O    -0.01850   -0.00283    0.06219
 65 O     0.00000   -0.11536    0.50649
 66 O     0.00000   -0.16961    0.22455
 67 Ti   -0.00000    0.15313   -0.27157
 68 Ti   -0.00000    1.75640   -0.63045
 69 O    -0.60218   -1.22778    0.69563
 70 O     0.60218   -1.22778    0.69563
 71 O     0.00000   -0.48523    0.05338
 72 N     0.00000   -0.78867    0.10879
 73 N    -0.00000    0.96299   -0.33075
 74 O    -0.00000    1.32616   -2.15223

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     O               
          O      N                
           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    2.347348   24.225738    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.485858   23.433114    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.861455   23.880099    ( 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  13:16:09  -1.84   +inf  -610.281197    3      1      
iter:   2  13:18:15  -2.30  -2.70  -610.411463    4      1      
iter:   3  13:20:20  -2.68  -2.77  -610.287810    4      1      
iter:   4  13:22:20  -2.83  -2.94  -610.164271    5      1      
iter:   5  13:24:26  -2.84  -2.84  -610.323869    4      1      
iter:   6  13:26:30  -2.73  -2.92  -610.442972    4      1      
iter:   7  13:28:36  -2.90  -2.75  -610.350566    3      1      
iter:   8  13:30:41  -3.03  -2.93  -610.205942    33     1      
iter:   9  13:32:40  -3.39  -3.29  -610.188073    2      1      
iter:  10  13:34:44  -3.82  -3.50  -610.211078    2      1      
iter:  11  13:36:48  -3.43  -3.35  -610.153250    4      1      
iter:  12  13:38:54  -3.72  -3.01  -610.218470    2      1      
iter:  13  13:40:59  -4.33  -3.35  -610.193390    3      1      
iter:  14  13:43:02  -4.16  -3.67  -610.172292    3      1      
iter:  15  13:44:58  -4.39  -3.57  -610.206029    3      1      
iter:  16  13:46:53  -4.85  -3.55  -610.188156    3      1      
iter:  17  13:48:49  -4.99  -4.07  -610.184265    3      1      
iter:  18  13:50:45  -5.26  -4.20  -610.186340    2      1      
iter:  19  13:52:41  -5.48  -4.32  -610.185183    2      1      
iter:  20  13:54:36  -5.69  -4.50  -610.185243    2      1      
iter:  21  13:56:26  -6.02  -4.59  -610.185418    2      1      
iter:  22  13:58:13  -6.25  -4.72  -610.185568    2      1      
iter:  23  14:00:05  -6.42  -4.88  -610.185494    2      1      
iter:  24  14:01:58  -6.57  -5.00  -610.185584    2      1      
iter:  25  14:03:52  -6.71  -5.03  -610.185418    2      1      
iter:  26  14:05:44  -7.09  -5.20  -610.185559    2      1      
iter:  27  14:07:30  -7.29  -5.27  -610.185516    2      1      
iter:  28  14:09:22  -7.51  -5.34  -610.185510    1      1      

Converged after 28 iterations.

Dipole moment: (-53.288597, -24.765520, -0.211841) |e|*Ang

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

Kinetic:       +652.339100
Potential:     -804.261501
External:        +0.000000
XC:            -489.193517
Entropy (-ST):   -0.421373
Local:          +31.141094
--------------------------
Free energy:   -610.396197
Extrapolated:  -610.185510

Fermi level: -6.88648

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.15441    0.20795
  0   296     -7.13352    0.20490
  0   297     -6.77564    0.05515
  0   298     -6.76762    0.05189

  1   295     -7.17439    0.42080
  1   296     -7.13576    0.41050
  1   297     -6.80538    0.13675
  1   298     -6.78455    0.11785



Forces in eV/Ang:
  0 O    -0.00000    0.00420    2.14249
  1 Ti    0.00000   -0.04215   -3.36480
  2 Ti    0.00000   -0.00282    3.07727
  3 O    -2.42532    0.00199   -0.97426
  4 O     2.42532    0.00199   -0.97426
  5 O     0.00000   -0.00419    1.16772
  6 O    -0.00000    0.00499   -1.66240
  7 Ti    0.00000   -0.00066    2.04767
  8 Ti   -0.00000    0.02751   -0.97074
  9 O    -0.77086    0.06242    0.07163
 10 O     0.77086    0.06242    0.07163
 11 O     0.00000   -0.01436   -0.99301
 12 O     0.00000   -0.00936   -0.00711
 13 Ti   -0.00000    0.25466   -0.13460
 14 Ti    0.00000   -0.00104   -0.18481
 15 O    -0.01164   -0.02871    0.05789
 16 O     0.01164   -0.02871    0.05789
 17 O    -0.00000    0.44042   -0.94598
 18 O    -0.00000    0.03709    0.21082
 19 Ti   -0.00000    0.40299   -0.06149
 20 Ir    0.00000   -1.50514    1.77893
 21 O    -0.06287   -0.35680   -0.11793
 22 O     0.06287   -0.35680   -0.11793
 23 O    -0.00000    0.14160   -0.19168
 24 O     0.00000   -0.00869    2.13224
 25 Ti   -0.00000    0.02175   -3.37274
 26 Ti   -0.00000    0.00318    3.07487
 27 O    -2.42298   -0.00047   -0.97270
 28 O     2.42298   -0.00047   -0.97270
 29 O     0.00000   -0.01401    1.07973
 30 O     0.00000   -0.00622   -1.66029
 31 Ti   -0.00000    0.02359    2.07679
 32 Ti   -0.00000    0.09201   -1.17887
 33 O    -0.82788   -0.04204    0.11293
 34 O     0.82788   -0.04204    0.11293
 35 O     0.00000   -0.01830   -0.97044
 36 O    -0.00000    0.03943    0.07290
 37 Ti    0.00000   -0.31920    0.05010
 38 Ti    0.00000   -0.04444   -0.21887
 39 O    -0.04323    0.03705    0.03468
 40 O     0.04323    0.03705    0.03468
 41 O    -0.00000    0.12740    0.30246
 42 O    -0.00000    0.15538    0.28347
 43 Ti    0.00000   -0.49386   -0.12763
 44 Ti    0.00000   -2.02022    1.11328
 45 O    -0.44642    1.41554    0.07924
 46 O     0.44642    1.41554    0.07924
 47 O    -0.00000    0.27424    0.21651
 48 O    -0.00000    0.00404    2.12894
 49 Ti   -0.00000    0.02083   -3.33168
 50 Ti   -0.00000    0.00005    3.07780
 51 O    -2.42651   -0.00162   -0.97424
 52 O     2.42651   -0.00162   -0.97424
 53 O    -0.00000    0.01543    1.01735
 54 O    -0.00000    0.00294   -1.65957
 55 Ti    0.00000   -0.02061    2.06887
 56 Ti    0.00000   -0.12917   -1.08181
 57 O    -0.79102   -0.03505    0.07254
 58 O     0.79102   -0.03505    0.07254
 59 O    -0.00000    0.05060   -0.95235
 60 O     0.00000   -0.02107    0.12451
 61 Ti    0.00000   -0.08790   -0.30599
 62 Ti   -0.00000    0.05520   -0.23023
 63 O     0.01885   -0.00324    0.05789
 64 O    -0.01885   -0.00324    0.05789
 65 O     0.00000   -0.10700    0.47446
 66 O     0.00000   -0.15769    0.20001
 67 Ti   -0.00000    0.13518   -0.23000
 68 Ti   -0.00000    1.64435   -0.58095
 69 O    -0.58064   -1.16012    0.65790
 70 O     0.58064   -1.16012    0.65790
 71 O     0.00000   -0.45216    0.03976
 72 N     0.00000   -0.95439   -0.01372
 73 N    -0.00000    0.84124   -0.39456
 74 O    -0.00000    1.73120   -2.53976

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.317750   24.252644    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.480905   23.442409    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.882875   23.883767    ( 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  14:13:54  -1.89   +inf  -610.301410    3      1      
iter:   2  14:15:53  -2.37  -2.79  -610.419264    4      1      
iter:   3  14:17:51  -2.73  -2.83  -610.317925    4      1      
iter:   4  14:19:49  -2.91  -3.02  -610.223557    4      1      
iter:   5  14:21:45  -2.84  -2.91  -610.407034    4      1      
iter:   6  14:23:44  -2.86  -2.90  -610.471600    4      1      
iter:   7  14:25:44  -2.94  -2.80  -610.404221    4      1      
iter:   8  14:27:43  -3.13  -2.95  -610.261815    4      1      
iter:   9  14:29:41  -3.47  -3.37  -610.246607    3      1      
iter:  10  14:31:38  -3.90  -3.53  -610.303594    3      1      
iter:  11  14:33:34  -3.47  -3.19  -610.217208    4      1      
iter:  12  14:35:29  -3.78  -3.14  -610.279963    3      1      
iter:  13  14:37:26  -3.96  -3.36  -610.233458    3      1      
iter:  14  14:39:24  -4.43  -3.58  -610.240884    3      1      
iter:  15  14:41:23  -4.80  -3.86  -610.247501    3      1      
iter:  16  14:43:20  -5.00  -4.04  -610.241300    3      1      
iter:  17  14:45:25  -5.27  -3.96  -610.246287    2      1      
iter:  18  14:47:31  -5.61  -4.35  -610.245405    2      1      
iter:  19  14:49:35  -5.78  -4.47  -610.245910    2      1      
iter:  20  14:51:41  -6.08  -4.65  -610.246017    2      1      
iter:  21  14:53:41  -6.24  -4.74  -610.245957    1      1      
iter:  22  14:55:33  -6.48  -4.86  -610.246043    2      1      
iter:  23  14:57:34  -6.75  -4.92  -610.246064    2      1      
iter:  24  14:59:35  -6.87  -4.95  -610.246294    2      1      
iter:  25  15:01:35  -7.11  -5.01  -610.245931    2      1      
iter:  26  15:03:36  -7.30  -5.21  -610.246079    2      1      
iter:  27  15:05:36  -7.48  -5.44  -610.246074    2      1      

Converged after 27 iterations.

Dipole moment: (-53.288695, -24.795755, -0.270223) |e|*Ang

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

Kinetic:       +651.777165
Potential:     -804.081874
External:        +0.000000
XC:            -488.875333
Entropy (-ST):   -0.413600
Local:          +31.140768
--------------------------
Free energy:   -610.452874
Extrapolated:  -610.246074

Fermi level: -6.94285

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.24320    0.21172
  0   296     -7.18727    0.20447
  0   297     -6.83076    0.05463
  0   298     -6.81766    0.04941

  1   295     -7.22854    0.42030
  1   296     -7.22406    0.41926
  1   297     -6.85727    0.13254
  1   298     -6.83527    0.11302



Forces in eV/Ang:
  0 O    -0.00000    0.00418    2.14041
  1 Ti    0.00000   -0.04199   -3.35901
  2 Ti    0.00000   -0.00280    3.07918
  3 O    -2.42329    0.00197   -0.97478
  4 O     2.42329    0.00197   -0.97478
  5 O     0.00000   -0.00426    1.16350
  6 O    -0.00000    0.00501   -1.66730
  7 Ti    0.00000   -0.00067    2.05332
  8 Ti   -0.00000    0.02749   -0.96373
  9 O    -0.77117    0.06262    0.06986
 10 O     0.77117    0.06262    0.06986
 11 O     0.00000   -0.01419   -1.00068
 12 O     0.00000   -0.00780   -0.00611
 13 Ti   -0.00000    0.22825   -0.13216
 14 Ti    0.00000   -0.00382   -0.16505
 15 O    -0.00739   -0.02580    0.05392
 16 O     0.00739   -0.02580    0.05392
 17 O    -0.00000    0.41293   -0.84221
 18 O    -0.00000    0.03327    0.18722
 19 Ti   -0.00000    0.38262   -0.03452
 20 Ir    0.00000   -1.40103    1.71286
 21 O    -0.06862   -0.32593   -0.12020
 22 O     0.06862   -0.32593   -0.12020
 23 O    -0.00000    0.13517   -0.19712
 24 O     0.00000   -0.00872    2.13009
 25 Ti   -0.00000    0.02174   -3.36704
 26 Ti   -0.00000    0.00313    3.07674
 27 O    -2.42097   -0.00047   -0.97323
 28 O     2.42097   -0.00047   -0.97323
 29 O     0.00000   -0.01417    1.07498
 30 O     0.00000   -0.00623   -1.66512
 31 Ti   -0.00000    0.02351    2.08239
 32 Ti   -0.00000    0.09223   -1.17101
 33 O    -0.82829   -0.04219    0.11121
 34 O     0.82829   -0.04219    0.11121
 35 O     0.00000   -0.01871   -0.97812
 36 O    -0.00000    0.03343    0.07023
 37 Ti    0.00000   -0.29064    0.03946
 38 Ti    0.00000   -0.03863   -0.19636
 39 O    -0.03631    0.03459    0.03190
 40 O     0.03631    0.03459    0.03190
 41 O    -0.00000    0.11466    0.28530
 42 O    -0.00000    0.14310    0.25652
 43 Ti    0.00000   -0.46468   -0.08241
 44 Ti    0.00000   -2.04688    1.55458
 45 O    -0.45494    1.30910    0.07358
 46 O     0.45494    1.30910    0.07358
 47 O    -0.00000    0.25966    0.18234
 48 O    -0.00000    0.00402    2.12687
 49 Ti   -0.00000    0.02074   -3.32574
 50 Ti   -0.00000    0.00008    3.07963
 51 O    -2.42448   -0.00161   -0.97478
 52 O     2.42448   -0.00161   -0.97478
 53 O    -0.00000    0.01542    1.01200
 54 O    -0.00000    0.00289   -1.66436
 55 Ti    0.00000   -0.02047    2.07453
 56 Ti    0.00000   -0.12904   -1.07231
 57 O    -0.79147   -0.03532    0.07094
 58 O     0.79147   -0.03532    0.07094
 59 O    -0.00000    0.05067   -0.96031
 60 O     0.00000   -0.01801    0.11726
 61 Ti    0.00000   -0.08017   -0.28472
 62 Ti   -0.00000    0.05157   -0.20792
 63 O     0.01911   -0.00409    0.05385
 64 O    -0.01911   -0.00409    0.05385
 65 O     0.00000   -0.09989    0.44205
 66 O     0.00000   -0.14646    0.17696
 67 Ti   -0.00000    0.12042   -0.19226
 68 Ti   -0.00000    1.53636   -0.53344
 69 O    -0.55743   -1.09308    0.62108
 70 O     0.55743   -1.09308    0.62108
 71 O     0.00000   -0.42032    0.02732
 72 N     0.00000   -1.35376   -0.00317
 73 N    -0.00000    0.75772   -0.29875
 74 O    -0.00000    2.02401   -2.94915

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.283369   24.273088    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.467089   23.460302    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.898820   23.881176    ( 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  15:10:19  -1.99   +inf  -610.344562    3      1      
iter:   2  15:12:25  -2.53  -3.24  -610.326890    3      1      
iter:   3  15:14:30  -2.79  -3.26  -610.340700    3      1      
iter:   4  15:16:37  -2.98  -3.31  -610.335180    2      1      
iter:   5  15:18:40  -3.03  -3.35  -610.323408    3      1      
iter:   6  15:20:38  -3.69  -3.56  -610.323840    3      1      
iter:   7  15:22:45  -3.72  -3.61  -610.318996    3      1      
iter:   8  15:24:53  -3.77  -3.74  -610.320785    3      1      
iter:   9  15:26:59  -4.14  -3.96  -610.320378    2      1      
iter:  10  15:29:05  -4.14  -4.08  -610.319817    3      1      
iter:  11  15:31:12  -4.80  -4.23  -610.319110    2      1      
iter:  12  15:33:07  -4.99  -4.29  -610.319534    2      1      
iter:  13  15:35:04  -5.24  -4.30  -610.319065    2      1      
iter:  14  15:37:10  -5.15  -4.37  -610.319241    2      1      
iter:  15  15:39:14  -5.50  -4.48  -610.319324    2      1      
iter:  16  15:41:17  -5.74  -4.53  -610.319496    2      1      
iter:  17  15:43:23  -5.63  -4.59  -610.319512    2      1      
iter:  18  15:45:15  -6.39  -4.85  -610.319323    2      1      
iter:  19  15:47:13  -6.69  -5.03  -610.319351    2      1      
iter:  20  15:49:18  -6.76  -5.10  -610.319177    2      1      
iter:  21  15:51:22  -6.89  -5.21  -610.319361    2      1      
iter:  22  15:53:27  -7.20  -5.28  -610.319304    2      1      
iter:  23  15:55:30  -7.23  -5.39  -610.319275    2      1      
iter:  24  15:57:36  -7.59  -5.46  -610.319263    2      1      

Converged after 24 iterations.

Dipole moment: (-53.288742, -24.837293, -0.310008) |e|*Ang

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

Kinetic:       +652.489747
Potential:     -804.910983
External:        +0.000000
XC:            -488.833422
Entropy (-ST):   -0.409852
Local:          +31.140322
--------------------------
Free energy:   -610.524189
Extrapolated:  -610.319263

Fermi level: -6.98146

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.30365    0.21370
  0   296     -7.22401    0.20417
  0   297     -6.87099    0.05530
  0   298     -6.85064    0.04729

  1   295     -7.27580    0.42220
  1   296     -7.26559    0.41994
  1   297     -6.89439    0.13116
  1   298     -6.86894    0.10891



Forces in eV/Ang:
  0 O    -0.00000    0.00419    2.13851
  1 Ti    0.00000   -0.04204   -3.35515
  2 Ti    0.00000   -0.00280    3.08028
  3 O    -2.42159    0.00195   -0.97551
  4 O     2.42159    0.00195   -0.97551
  5 O     0.00000   -0.00430    1.15978
  6 O    -0.00000    0.00504   -1.67165
  7 Ti    0.00000   -0.00091    2.05822
  8 Ti   -0.00000    0.02744   -0.95887
  9 O    -0.77164    0.06294    0.06836
 10 O     0.77164    0.06294    0.06836
 11 O     0.00000   -0.01396   -1.00735
 12 O     0.00000   -0.00530   -0.00277
 13 Ti   -0.00000    0.20198   -0.12669
 14 Ti    0.00000   -0.00745   -0.14848
 15 O    -0.00445   -0.02293    0.05007
 16 O     0.00445   -0.02293    0.05007
 17 O    -0.00000    0.38188   -0.74420
 18 O    -0.00000    0.03068    0.16791
 19 Ti   -0.00000    0.36011   -0.01480
 20 Ir    0.00000   -1.31699    1.56265
 21 O    -0.07319   -0.29443   -0.11701
 22 O     0.07319   -0.29443   -0.11701
 23 O    -0.00000    0.12955   -0.19680
 24 O     0.00000   -0.00877    2.12818
 25 Ti   -0.00000    0.02177   -3.36336
 26 Ti   -0.00000    0.00312    3.07787
 27 O    -2.41927   -0.00046   -0.97396
 28 O     2.41927   -0.00046   -0.97396
 29 O     0.00000   -0.01438    1.07064
 30 O     0.00000   -0.00627   -1.66944
 31 Ti   -0.00000    0.02355    2.08716
 32 Ti   -0.00000    0.09261   -1.16512
 33 O    -0.82886   -0.04236    0.10980
 34 O     0.82886   -0.04236    0.10980
 35 O     0.00000   -0.01916   -0.98487
 36 O    -0.00000    0.02762    0.06896
 37 Ti    0.00000   -0.26300    0.02851
 38 Ti    0.00000   -0.03276   -0.17760
 39 O    -0.02998    0.03237    0.02966
 40 O     0.02998    0.03237    0.02966
 41 O    -0.00000    0.10173    0.27041
 42 O    -0.00000    0.13049    0.23363
 43 Ti    0.00000   -0.43579   -0.04589
 44 Ti    0.00000   -2.06319    1.94946
 45 O    -0.46491    1.18544    0.07987
 46 O     0.46491    1.18544    0.07987
 47 O    -0.00000    0.24303    0.15341
 48 O    -0.00000    0.00400    2.12496
 49 Ti   -0.00000    0.02085   -3.32169
 50 Ti   -0.00000    0.00008    3.08069
 51 O    -2.42278   -0.00160   -0.97551
 52 O     2.42278   -0.00160   -0.97551
 53 O    -0.00000    0.01542    1.00699
 54 O    -0.00000    0.00284   -1.66859
 55 Ti    0.00000   -0.02020    2.07945
 56 Ti    0.00000   -0.12898   -1.06410
 57 O    -0.79203   -0.03570    0.06958
 58 O     0.79203   -0.03570    0.06958
 59 O    -0.00000    0.05065   -0.96764
 60 O     0.00000   -0.01593    0.11046
 61 Ti    0.00000   -0.07036   -0.26472
 62 Ti   -0.00000    0.04923   -0.18802
 63 O     0.01903   -0.00549    0.05026
 64 O    -0.01903   -0.00549    0.05026
 65 O     0.00000   -0.09407    0.40954
 66 O     0.00000   -0.13569    0.15665
 67 Ti   -0.00000    0.10909   -0.16168
 68 Ti   -0.00000    1.43124   -0.49027
 69 O    -0.53002   -1.02400    0.58608
 70 O     0.53002   -1.02400    0.58608
 71 O     0.00000   -0.38867    0.01869
 72 N     0.00000   -1.13404    0.48452
 73 N    -0.00000    0.45039   -0.74806
 74 O    -0.00000    2.35668   -3.28685

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.250399   24.295737    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.459709   23.475527    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.917163   23.881343    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:14:59  -2.02   +inf  -610.439254    3      1      
iter:   2  16:16:55  -2.55  -3.14  -610.396813    3      1      
iter:   3  16:19:05  -2.81  -3.15  -610.416959    3      1      
iter:   4  16:21:10  -2.56  -3.31  -610.448321    2      1      
iter:   5  16:23:18  -3.17  -3.14  -610.418521    3      1      
iter:   6  16:25:23  -3.01  -3.36  -610.412115    3      1      
iter:   7  16:27:29  -3.34  -3.47  -610.403152    2      1      
iter:   8  16:29:34  -3.49  -3.69  -610.401469    2      1      
iter:   9  16:31:37  -4.08  -3.81  -610.398908    2      1      
iter:  10  16:33:32  -4.24  -4.05  -610.399552    2      1      
iter:  11  16:35:39  -4.69  -4.11  -610.399030    2      1      
iter:  12  16:37:44  -4.92  -4.19  -610.400471    2      1      
iter:  13  16:39:48  -5.00  -4.25  -610.398765    2      1      
iter:  14  16:41:53  -5.21  -4.35  -610.399514    2      1      
iter:  15  16:43:58  -5.46  -4.43  -610.399350    2      1      
iter:  16  16:46:02  -5.79  -4.55  -610.399185    2      1      
iter:  17  16:48:03  -5.84  -4.67  -610.399533    2      1      
iter:  18  16:49:58  -6.08  -4.81  -610.399617    2      1      
iter:  19  16:52:06  -6.20  -4.90  -610.399126    2      1      
iter:  20  16:54:11  -6.49  -4.95  -610.399503    2      1      
iter:  21  16:56:16  -6.90  -5.07  -610.399467    2      1      
iter:  22  16:58:21  -7.01  -5.15  -610.399404    2      1      
iter:  23  17:00:25  -7.44  -5.47  -610.399342    2      1      

Converged after 23 iterations.

Dipole moment: (-53.288758, -24.881021, -0.339416) |e|*Ang

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

Kinetic:       +653.343096
Potential:     -805.825430
External:        +0.000000
XC:            -488.855243
Entropy (-ST):   -0.405318
Local:          +31.140893
--------------------------
Free energy:   -610.602000
Extrapolated:  -610.399342

Fermi level: -7.01005

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.34670    0.21481
  0   296     -7.25114    0.20392
  0   297     -6.89992    0.05544
  0   298     -6.87510    0.04577

  1   295     -7.30220    0.42173
  1   296     -7.29297    0.41966
  1   297     -6.92086    0.12921
  1   298     -6.89409    0.10611



Forces in eV/Ang:
  0 O    -0.00000    0.00420    2.13716
  1 Ti    0.00000   -0.04212   -3.35207
  2 Ti    0.00000   -0.00279    3.08142
  3 O    -2.42033    0.00194   -0.97599
  4 O     2.42033    0.00194   -0.97599
  5 O     0.00000   -0.00430    1.15758
  6 O    -0.00000    0.00508   -1.67506
  7 Ti    0.00000   -0.00118    2.06256
  8 Ti   -0.00000    0.02734   -0.95537
  9 O    -0.77207    0.06327    0.06724
 10 O     0.77207    0.06327    0.06724
 11 O     0.00000   -0.01375   -1.01262
 12 O     0.00000   -0.00280    0.00295
 13 Ti   -0.00000    0.17610   -0.12117
 14 Ti    0.00000   -0.01067   -0.13500
 15 O    -0.00210   -0.02043    0.04668
 16 O     0.00210   -0.02043    0.04668
 17 O    -0.00000    0.35518   -0.64184
 18 O    -0.00000    0.02885    0.15295
 19 Ti   -0.00000    0.33768   -0.00055
 20 Ir    0.00000   -1.24328    1.41264
 21 O    -0.07474   -0.26938   -0.11296
 22 O     0.07474   -0.26938   -0.11296
 23 O    -0.00000    0.12553   -0.19244
 24 O     0.00000   -0.00882    2.12679
 25 Ti   -0.00000    0.02184   -3.36046
 26 Ti   -0.00000    0.00310    3.07901
 27 O    -2.41800   -0.00046   -0.97445
 28 O     2.41800   -0.00046   -0.97445
 29 O     0.00000   -0.01458    1.06780
 30 O     0.00000   -0.00631   -1.67283
 31 Ti   -0.00000    0.02363    2.09136
 32 Ti   -0.00000    0.09295   -1.16037
 33 O    -0.82938   -0.04255    0.10875
 34 O     0.82938   -0.04255    0.10875
 35 O     0.00000   -0.01953   -0.99033
 36 O    -0.00000    0.02208    0.06966
 37 Ti    0.00000   -0.23710    0.01755
 38 Ti    0.00000   -0.02779   -0.16173
 39 O    -0.02478    0.03060    0.02764
 40 O     0.02478    0.03060    0.02764
 41 O    -0.00000    0.08961    0.25836
 42 O    -0.00000    0.11918    0.21503
 43 Ti    0.00000   -0.40836   -0.01638
 44 Ti    0.00000   -2.05720    2.30920
 45 O    -0.47027    1.08514    0.08880
 46 O     0.47027    1.08514    0.08880
 47 O    -0.00000    0.22671    0.12900
 48 O    -0.00000    0.00399    2.12356
 49 Ti   -0.00000    0.02092   -3.31841
 50 Ti   -0.00000    0.00008    3.08178
 51 O    -2.42152   -0.00159   -0.97599
 52 O     2.42152   -0.00159   -0.97599
 53 O    -0.00000    0.01545    1.00346
 54 O    -0.00000    0.00280   -1.67192
 55 Ti    0.00000   -0.01994    2.08387
 56 Ti    0.00000   -0.12894   -1.05732
 57 O    -0.79259   -0.03601    0.06858
 58 O     0.79259   -0.03601    0.06858
 59 O    -0.00000    0.05058   -0.97368
 60 O     0.00000   -0.01329    0.10546
 61 Ti    0.00000   -0.06131   -0.24643
 62 Ti   -0.00000    0.04745   -0.17046
 63 O     0.01894   -0.00685    0.04724
 64 O    -0.01894   -0.00685    0.04724
 65 O     0.00000   -0.08925    0.38037
 66 O     0.00000   -0.12617    0.13995
 67 Ti   -0.00000    0.09911   -0.13606
 68 Ti   -0.00000    1.33832   -0.45251
 69 O    -0.50463   -0.96227    0.55433
 70 O     0.50463   -0.96227    0.55433
 71 O     0.00000   -0.35975    0.01312
 72 N     0.00000   -0.81255    0.97562
 73 N    -0.00000    0.00488   -1.25178
 74 O    -0.00000    2.69959   -3.64449

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     O               
                 N                
          OTi   N TiTiO           
            O                     
        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    2.220343   24.322131    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.447505   23.489948    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.934632   23.880904    ( 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  17:05:57  -2.15   +inf  -610.485611    3      1      
iter:   2  17:08:02  -2.74  -3.24  -610.525866    3      1      
iter:   3  17:10:07  -3.04  -3.16  -610.489779    3      1      
iter:   4  17:12:13  -3.27  -3.39  -610.494060    2      1      
iter:   5  17:14:20  -3.29  -3.44  -610.494327    3      1      
iter:   6  17:16:26  -3.10  -3.53  -610.479814    3      1      
iter:   7  17:18:22  -3.83  -3.56  -610.488844    2      1      
iter:   8  17:20:31  -4.20  -3.80  -610.485103    2      1      
iter:   9  17:22:40  -4.12  -3.95  -610.487056    2      1      
iter:  10  17:24:45  -4.40  -4.01  -610.485635    2      1      
iter:  11  17:26:51  -4.61  -4.23  -610.484920    2      1      
iter:  12  17:28:57  -4.70  -4.23  -610.485462    2      1      
iter:  13  17:31:02  -4.92  -4.30  -610.485358    2      1      
iter:  14  17:33:07  -5.07  -4.48  -610.485163    2      1      
iter:  15  17:35:11  -5.62  -4.59  -610.484742    2      1      
iter:  16  17:36:56  -5.88  -4.61  -610.485840    2      1      
iter:  17  17:38:58  -6.22  -4.67  -610.484901    2      1      
iter:  18  17:41:07  -6.29  -4.73  -610.485329    2      1      
iter:  19  17:43:13  -6.30  -4.94  -610.485291    2      1      
iter:  20  17:45:17  -6.54  -5.22  -610.485303    2      1      
iter:  21  17:47:22  -6.78  -5.30  -610.485307    2      1      
iter:  22  17:49:27  -7.09  -5.32  -610.485273    2      1      
iter:  23  17:51:32  -7.25  -5.46  -610.485286    2      1      
iter:  24  17:53:34  -7.27  -5.60  -610.485268    2      1      
iter:  25  17:55:21  -7.58  -5.66  -610.485313    2      1      

Converged after 25 iterations.

Dipole moment: (-53.288753, -24.917184, -0.365924) |e|*Ang

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

Kinetic:       +653.030366
Potential:     -805.782446
External:        +0.000000
XC:            -488.673124
Entropy (-ST):   -0.401064
Local:          +31.140422
--------------------------
Free energy:   -610.685845
Extrapolated:  -610.485313

Fermi level: -7.03549

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.36729    0.21445
  0   296     -7.27554    0.20375
  0   297     -6.92667    0.05599
  0   298     -6.89613    0.04419

  1   295     -7.32592    0.42136
  1   296     -7.31759    0.41947
  1   297     -6.94520    0.12820
  1   298     -6.91581    0.10313



Forces in eV/Ang:
  0 O    -0.00000    0.00422    2.13664
  1 Ti    0.00000   -0.04221   -3.34885
  2 Ti    0.00000   -0.00278    3.08262
  3 O    -2.41945    0.00194   -0.97618
  4 O     2.41945    0.00194   -0.97618
  5 O     0.00000   -0.00430    1.15601
  6 O    -0.00000    0.00512   -1.67772
  7 Ti    0.00000   -0.00143    2.06627
  8 Ti   -0.00000    0.02722   -0.95255
  9 O    -0.77241    0.06357    0.06642
 10 O     0.77241    0.06357    0.06642
 11 O     0.00000   -0.01352   -1.01714
 12 O     0.00000   -0.00029    0.00784
 13 Ti   -0.00000    0.15454   -0.11588
 14 Ti    0.00000   -0.01409   -0.12353
 15 O    -0.00018   -0.01825    0.04380
 16 O     0.00018   -0.01825    0.04380
 17 O    -0.00000    0.33028   -0.56149
 18 O    -0.00000    0.02781    0.13958
 19 Ti   -0.00000    0.31919    0.01059
 20 Ir    0.00000   -1.17559    1.29355
 21 O    -0.07644   -0.24829   -0.11212
 22 O     0.07644   -0.24829   -0.11212
 23 O    -0.00000    0.12343   -0.19333
 24 O     0.00000   -0.00888    2.12626
 25 Ti   -0.00000    0.02187   -3.35743
 26 Ti   -0.00000    0.00309    3.08023
 27 O    -2.41711   -0.00046   -0.97464
 28 O     2.41711   -0.00046   -0.97464
 29 O     0.00000   -0.01476    1.06579
 30 O     0.00000   -0.00635   -1.67548
 31 Ti   -0.00000    0.02365    2.09487
 32 Ti   -0.00000    0.09326   -1.15689
 33 O    -0.82979   -0.04266    0.10799
 34 O     0.82979   -0.04266    0.10799
 35 O     0.00000   -0.01986   -0.99494
 36 O    -0.00000    0.01755    0.07107
 37 Ti    0.00000   -0.21671    0.00643
 38 Ti    0.00000   -0.02334   -0.14877
 39 O    -0.02000    0.02918    0.02607
 40 O     0.02000    0.02918    0.02607
 41 O    -0.00000    0.07875    0.25053
 42 O    -0.00000    0.10935    0.19879
 43 Ti    0.00000   -0.38707    0.00862
 44 Ti    0.00000   -2.03959    2.59912
 45 O    -0.47669    0.99773    0.10146
 46 O     0.47669    0.99773    0.10146
 47 O    -0.00000    0.21293    0.10867
 48 O    -0.00000    0.00396    2.12302
 49 Ti   -0.00000    0.02105   -3.31505
 50 Ti   -0.00000    0.00008    3.08294
 51 O    -2.42064   -0.00159   -0.97619
 52 O     2.42064   -0.00159   -0.97619
 53 O    -0.00000    0.01544    1.00076
 54 O    -0.00000    0.00276   -1.67451
 55 Ti    0.00000   -0.01966    2.08758
 56 Ti    0.00000   -0.12882   -1.05155
 57 O    -0.79305   -0.03637    0.06786
 58 O     0.79305   -0.03637    0.06786
 59 O    -0.00000    0.05049   -0.97890
 60 O     0.00000   -0.01177    0.10115
 61 Ti    0.00000   -0.05156   -0.23195
 62 Ti   -0.00000    0.04652   -0.15512
 63 O     0.01920   -0.00826    0.04464
 64 O    -0.01920   -0.00826    0.04464
 65 O     0.00000   -0.08554    0.35447
 66 O     0.00000   -0.11870    0.12465
 67 Ti   -0.00000    0.09200   -0.11535
 68 Ti   -0.00000    1.26174   -0.41969
 69 O    -0.48331   -0.91098    0.52733
 70 O     0.48331   -0.91098    0.52733
 71 O     0.00000   -0.33669    0.00656
 72 N     0.00000   -0.91565    0.82390
 73 N    -0.00000    0.05535   -1.14238
 74 O    -0.00000    2.79997   -3.84301

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     O               
                 N                
          OTi   N TiTiO           
            O                     
        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    2.189731   24.347878    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.432855   23.508343    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.951131   23.878564    ( 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  18:00:13  -2.19   +inf  -610.574888    3      1      
iter:   2  18:02:16  -2.83  -3.41  -610.578025    2      1      
iter:   3  18:04:20  -3.12  -3.42  -610.577333    2      1      
iter:   4  18:06:25  -3.30  -3.44  -610.580237    3      1      
iter:   5  18:08:30  -3.30  -3.46  -610.561292    3      1      
iter:   6  18:10:32  -3.87  -3.58  -610.571058    2      1      
iter:   7  18:12:38  -3.96  -3.79  -610.568022    2      1      
iter:   8  18:14:33  -3.94  -3.94  -610.568969    2      1      
iter:   9  18:16:31  -4.24  -4.13  -610.568722    2      1      
iter:  10  18:18:41  -4.40  -4.26  -610.569361    2      1      
iter:  11  18:20:50  -4.74  -4.29  -610.569581    2      1      
iter:  12  18:22:53  -4.92  -4.44  -610.569310    2      1      
iter:  13  18:24:58  -5.16  -4.57  -610.568582    2      1      
iter:  14  18:27:02  -5.55  -4.55  -610.569443    2      1      
iter:  15  18:29:07  -5.76  -4.65  -610.568509    2      1      
iter:  16  18:31:10  -5.98  -4.74  -610.569220    2      1      
iter:  17  18:33:16  -6.16  -4.99  -610.569175    2      1      
iter:  18  18:35:15  -6.35  -5.15  -610.569084    2      1      
iter:  19  18:37:08  -6.43  -5.26  -610.569120    2      1      
iter:  20  18:39:16  -6.60  -5.31  -610.569066    2      1      
iter:  21  18:41:26  -6.83  -5.41  -610.569107    2      1      
iter:  22  18:43:30  -7.13  -5.46  -610.569056    2      1      
iter:  23  18:45:34  -7.29  -5.49  -610.569099    2      1      
iter:  24  18:47:39  -7.44  -5.62  -610.569080    2      1      

Converged after 24 iterations.

Dipole moment: (-53.288742, -24.957540, -0.381875) |e|*Ang

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

Kinetic:       +653.128519
Potential:     -806.053427
External:        +0.000000
XC:            -488.589062
Entropy (-ST):   -0.399104
Local:          +31.144442
--------------------------
Free energy:   -610.768631
Extrapolated:  -610.569080

Fermi level: -7.05111

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.37906    0.21416
  0   296     -7.29022    0.20359
  0   297     -6.94421    0.05680
  0   298     -6.90834    0.04299

  1   295     -7.34006    0.42103
  1   296     -7.33242    0.41928
  1   297     -6.96070    0.12809
  1   298     -6.92866    0.10096



Forces in eV/Ang:
  0 O    -0.00000    0.00424    2.13584
  1 Ti    0.00000   -0.04238   -3.34692
  2 Ti    0.00000   -0.00277    3.08353
  3 O    -2.41866    0.00194   -0.97646
  4 O     2.41866    0.00194   -0.97646
  5 O     0.00000   -0.00427    1.15492
  6 O    -0.00000    0.00516   -1.67988
  7 Ti    0.00000   -0.00169    2.06917
  8 Ti   -0.00000    0.02711   -0.95124
  9 O    -0.77281    0.06391    0.06577
 10 O     0.77281    0.06391    0.06577
 11 O     0.00000   -0.01331   -1.02075
 12 O    -0.00000    0.00227    0.01416
 13 Ti   -0.00000    0.13333   -0.11089
 14 Ti    0.00000   -0.01719   -0.11451
 15 O     0.00133   -0.01633    0.04116
 16 O    -0.00133   -0.01633    0.04116
 17 O    -0.00000    0.30813   -0.48560
 18 O    -0.00000    0.02701    0.12925
 19 Ti   -0.00000    0.30141    0.01844
 20 Ir    0.00000   -1.12269    1.14974
 21 O    -0.07719   -0.22850   -0.10860
 22 O     0.07719   -0.22850   -0.10860
 23 O    -0.00000    0.12153   -0.19024
 24 O     0.00000   -0.00894    2.12542
 25 Ti   -0.00000    0.02194   -3.35570
 26 Ti   -0.00000    0.00308    3.08115
 27 O    -2.41631   -0.00046   -0.97492
 28 O     2.41631   -0.00046   -0.97492
 29 O     0.00000   -0.01495    1.06420
 30 O     0.00000   -0.00641   -1.67764
 31 Ti   -0.00000    0.02371    2.09761
 32 Ti   -0.00000    0.09355   -1.15464
 33 O    -0.83027   -0.04282    0.10738
 34 O     0.83027   -0.04282    0.10738
 35 O     0.00000   -0.02016   -0.99870
 36 O    -0.00000    0.01324    0.07319
 37 Ti    0.00000   -0.19698   -0.00426
 38 Ti    0.00000   -0.01931   -0.13810
 39 O    -0.01592    0.02799    0.02462
 40 O     0.01592    0.02799    0.02462
 41 O    -0.00000    0.06886    0.24391
 42 O    -0.00000    0.10075    0.18569
 43 Ti    0.00000   -0.36700    0.02860
 44 Ti    0.00000   -2.01504    2.84627
 45 O    -0.48096    0.91494    0.11854
 46 O     0.48096    0.91494    0.11854
 47 O    -0.00000    0.19953    0.09238
 48 O    -0.00000    0.00395    2.12213
 49 Ti   -0.00000    0.02121   -3.31298
 50 Ti   -0.00000    0.00008    3.08382
 51 O    -2.41985   -0.00159   -0.97647
 52 O     2.41985   -0.00159   -0.97647
 53 O    -0.00000    0.01546    0.99851
 54 O    -0.00000    0.00274   -1.67662
 55 Ti    0.00000   -0.01940    2.09053
 56 Ti    0.00000   -0.12875   -1.04726
 57 O    -0.79356   -0.03669    0.06729
 58 O     0.79356   -0.03669    0.06729
 59 O    -0.00000    0.05039   -0.98330
 60 O     0.00000   -0.01003    0.09782
 61 Ti    0.00000   -0.04261   -0.21875
 62 Ti   -0.00000    0.04581   -0.14198
 63 O     0.01934   -0.00962    0.04245
 64 O    -0.01934   -0.00962    0.04245
 65 O     0.00000   -0.08246    0.33138
 66 O     0.00000   -0.11216    0.11220
 67 Ti   -0.00000    0.08628   -0.09896
 68 Ti   -0.00000    1.19176   -0.39117
 69 O    -0.46239   -0.86332    0.50273
 70 O     0.46239   -0.86332    0.50273
 71 O     0.00000   -0.31546    0.00266
 72 N     0.00000   -0.79168    0.89412
 73 N    -0.00000    0.03070   -1.14148
 74 O    -0.00000    2.84969   -4.03943

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O     O               
                 N                
          OTi   N TiTiO           
            O                     
        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    2.161576   24.376292    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.413490   23.532410    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.965921   23.872310    ( 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  18:53:30  -2.22   +inf  -610.655395    3      1      
iter:   2  18:55:36  -2.92  -3.39  -610.674656    2      1      
iter:   3  18:57:33  -3.24  -3.35  -610.669428    2      1      
iter:   4  18:59:31  -3.12  -3.41  -610.677466    2      1      
iter:   5  19:01:41  -3.38  -3.30  -610.658731    3      1      
iter:   6  19:03:52  -3.36  -3.74  -610.657224    3      1      
iter:   7  19:05:56  -3.78  -3.87  -610.656892    2      1      
iter:   8  19:08:02  -3.96  -4.09  -610.658686    2      1      
iter:   9  19:10:06  -4.19  -4.10  -610.656935    2      1      
iter:  10  19:12:11  -4.60  -4.25  -610.657364    2      1      
iter:  11  19:14:16  -4.75  -4.34  -610.657438    2      1      
iter:  12  19:16:22  -5.00  -4.39  -610.658291    2      1      
iter:  13  19:18:13  -5.16  -4.36  -610.657703    2      1      
iter:  14  19:20:10  -5.39  -4.45  -610.657572    2      1      
iter:  15  19:22:19  -5.54  -4.45  -610.657828    2      1      
iter:  16  19:24:28  -5.74  -4.47  -610.657262    2      1      
iter:  17  19:26:30  -5.62  -4.50  -610.657312    2      1      
iter:  18  19:28:36  -5.76  -4.71  -610.657371    2      1      
iter:  19  19:30:40  -6.20  -4.81  -610.657551    2      1      
iter:  20  19:32:46  -6.35  -5.00  -610.657463    2      1      
iter:  21  19:34:51  -6.52  -5.18  -610.657499    2      1      
iter:  22  19:36:58  -6.59  -5.22  -610.657346    2      1      
iter:  23  19:38:52  -6.90  -5.24  -610.657479    2      1      
iter:  24  19:40:49  -7.30  -5.33  -610.657463    2      1      
iter:  25  19:42:55  -7.41  -5.38  -610.657448    2      1      

Converged after 25 iterations.

Dipole moment: (-53.288738, -24.996248, -0.392681) |e|*Ang

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

Kinetic:       +652.982479
Potential:     -806.119377
External:        +0.000000
XC:            -488.472025
Entropy (-ST):   -0.398374
Local:          +31.150663
--------------------------
Free energy:   -610.856635
Extrapolated:  -610.657448

Fermi level: -7.06160

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.38641    0.21391
  0   296     -7.30015    0.20349
  0   297     -6.95710    0.05782
  0   298     -6.91573    0.04193

  1   295     -7.34949    0.42080
  1   296     -7.34248    0.41918
  1   297     -6.97177    0.12862
  1   298     -6.93667    0.09903



Forces in eV/Ang:
  0 O    -0.00000    0.00427    2.13556
  1 Ti    0.00000   -0.04259   -3.34520
  2 Ti    0.00000   -0.00277    3.08449
  3 O    -2.41806    0.00194   -0.97660
  4 O     2.41806    0.00194   -0.97660
  5 O     0.00000   -0.00424    1.15432
  6 O    -0.00000    0.00519   -1.68173
  7 Ti    0.00000   -0.00199    2.07181
  8 Ti   -0.00000    0.02700   -0.95060
  9 O    -0.77322    0.06424    0.06523
 10 O     0.77322    0.06424    0.06523
 11 O     0.00000   -0.01313   -1.02380
 12 O    -0.00000    0.00467    0.02097
 13 Ti   -0.00000    0.11187   -0.10723
 14 Ti    0.00000   -0.01989   -0.10670
 15 O     0.00287   -0.01446    0.03867
 16 O    -0.00287   -0.01446    0.03867
 17 O    -0.00000    0.28825   -0.41616
 18 O    -0.00000    0.02619    0.11984
 19 Ti   -0.00000    0.28621    0.02671
 20 Ir    0.00000   -1.07732    1.00195
 21 O    -0.07985   -0.20561   -0.10250
 22 O     0.07985   -0.20561   -0.10250
 23 O    -0.00000    0.11929   -0.18750
 24 O     0.00000   -0.00900    2.12510
 25 Ti   -0.00000    0.02203   -3.35415
 26 Ti   -0.00000    0.00307    3.08213
 27 O    -2.41569   -0.00047   -0.97507
 28 O     2.41569   -0.00047   -0.97507
 29 O     0.00000   -0.01514    1.06305
 30 O     0.00000   -0.00646   -1.67950
 31 Ti   -0.00000    0.02379    2.10008
 32 Ti   -0.00000    0.09387   -1.15281
 33 O    -0.83072   -0.04299    0.10687
 34 O     0.83072   -0.04299    0.10687
 35 O     0.00000   -0.02043   -1.00190
 36 O    -0.00000    0.00910    0.07542
 37 Ti    0.00000   -0.17711   -0.01481
 38 Ti    0.00000   -0.01555   -0.12881
 39 O    -0.01208    0.02680    0.02328
 40 O     0.01208    0.02680    0.02328
 41 O    -0.00000    0.05958    0.23741
 42 O    -0.00000    0.09293    0.17386
 43 Ti    0.00000   -0.34967    0.04629
 44 Ti    0.00000   -1.99038    3.04418
 45 O    -0.48403    0.83047    0.13506
 46 O     0.48403    0.83047    0.13506
 47 O    -0.00000    0.18687    0.07956
 48 O    -0.00000    0.00395    2.12177
 49 Ti   -0.00000    0.02138   -3.31109
 50 Ti   -0.00000    0.00008    3.08475
 51 O    -2.41925   -0.00158   -0.97663
 52 O     2.41925   -0.00158   -0.97663
 53 O    -0.00000    0.01549    0.99681
 54 O    -0.00000    0.00273   -1.67842
 55 Ti    0.00000   -0.01912    2.09327
 56 Ti    0.00000   -0.12874   -1.04367
 57 O    -0.79407   -0.03696    0.06684
 58 O     0.79407   -0.03696    0.06684
 59 O    -0.00000    0.05031   -0.98708
 60 O     0.00000   -0.00810    0.09515
 61 Ti    0.00000   -0.03430   -0.20676
 62 Ti   -0.00000    0.04496   -0.13065
 63 O     0.01942   -0.01089    0.04031
 64 O    -0.01942   -0.01089    0.04031
 65 O     0.00000   -0.07926    0.30965
 66 O     0.00000   -0.10600    0.10069
 67 Ti   -0.00000    0.08188   -0.08459
 68 Ti   -0.00000    1.12582   -0.36394
 69 O    -0.44094   -0.81668    0.47969
 70 O     0.44094   -0.81668    0.47969
 71 O     0.00000   -0.29584    0.00046
 72 N     0.00000   -0.90800    0.73743
 73 N    -0.00000    0.18423   -1.00205
 74 O    -0.00000    2.81858   -4.14764

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   N   TiO           
            O     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    2.134394   24.405636    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.389837   23.562117    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.978810   23.862245    ( 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  -2.17   +inf  -610.756593    3      1      
iter:   2  19:49:51  -2.89  -3.32  -610.755863    3      1      
iter:   3  19:51:59  -3.24  -3.43  -610.758363    3      1      
iter:   4  19:54:04  -3.43  -3.46  -610.747857    2      1      
iter:   5  19:56:08  -3.43  -3.48  -610.754780    3      1      
iter:   6  19:58:04  -3.86  -3.66  -610.749584    2      1      
iter:   7  20:00:05  -4.06  -3.82  -610.749086    2      1      
iter:   8  20:02:14  -4.05  -4.03  -610.749133    2      1      
iter:   9  20:04:23  -4.43  -4.18  -610.749761    2      1      
iter:  10  20:06:28  -4.60  -4.24  -610.748728    2      1      
iter:  11  20:08:34  -4.76  -4.27  -610.749536    2      1      
iter:  12  20:10:39  -5.02  -4.38  -610.749267    2      1      
iter:  13  20:12:44  -5.27  -4.42  -610.749368    2      1      
iter:  14  20:14:49  -5.46  -4.55  -610.749138    2      1      
iter:  15  20:16:51  -5.59  -4.67  -610.749540    2      1      
iter:  16  20:18:36  -5.83  -4.85  -610.749146    2      1      
iter:  17  20:20:44  -5.88  -4.90  -610.749496    2      1      
iter:  18  20:22:53  -6.04  -5.08  -610.749453    2      1      
iter:  19  20:25:02  -6.16  -5.13  -610.749485    2      1      
iter:  20  20:27:10  -6.53  -5.30  -610.749495    2      1      
iter:  21  20:29:14  -6.62  -5.41  -610.749508    2      1      
iter:  22  20:31:21  -6.78  -5.50  -610.749481    2      1      
iter:  23  20:33:26  -7.11  -5.63  -610.749526    2      1      
iter:  24  20:35:31  -7.20  -5.68  -610.749489    2      1      
iter:  25  20:37:34  -7.36  -5.72  -610.749515    2      1      
iter:  26  20:39:27  -7.44  -5.85  -610.749511    2      1      

Converged after 26 iterations.

Dipole moment: (-53.288691, -25.036310, -0.398593) |e|*Ang

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

Kinetic:       +653.002840
Potential:     -806.302434
External:        +0.000000
XC:            -488.404953
Entropy (-ST):   -0.398849
Local:          +31.154460
--------------------------
Free energy:   -610.948936
Extrapolated:  -610.749511

Fermi level: -7.06749

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.38961    0.21369
  0   296     -7.30555    0.20341
  0   297     -6.96552    0.05891
  0   298     -6.91907    0.04106

  1   295     -7.35446    0.42059
  1   296     -7.34798    0.41908
  1   297     -6.97866    0.12953
  1   298     -6.94059    0.09752



Forces in eV/Ang:
  0 O    -0.00000    0.00429    2.13518
  1 Ti    0.00000   -0.04285   -3.34422
  2 Ti    0.00000   -0.00277    3.08520
  3 O    -2.41760    0.00194   -0.97685
  4 O     2.41760    0.00194   -0.97685
  5 O     0.00000   -0.00419    1.15397
  6 O    -0.00000    0.00521   -1.68328
  7 Ti    0.00000   -0.00223    2.07394
  8 Ti   -0.00000    0.02697   -0.95085
  9 O    -0.77367    0.06459    0.06485
 10 O     0.77367    0.06459    0.06485
 11 O     0.00000   -0.01297   -1.02675
 12 O    -0.00000    0.00682    0.02838
 13 Ti   -0.00000    0.08936   -0.10407
 14 Ti    0.00000   -0.02224   -0.09904
 15 O     0.00464   -0.01253    0.03660
 16 O    -0.00464   -0.01253    0.03660
 17 O    -0.00000    0.27043   -0.35231
 18 O    -0.00000    0.02526    0.11102
 19 Ti   -0.00000    0.27261    0.03271
 20 Ir    0.00000   -1.03642    0.83969
 21 O    -0.08336   -0.18019   -0.09442
 22 O     0.08336   -0.18019   -0.09442
 23 O    -0.00000    0.11667   -0.18514
 24 O     0.00000   -0.00907    2.12466
 25 Ti   -0.00000    0.02216   -3.35333
 26 Ti   -0.00000    0.00307    3.08285
 27 O    -2.41522   -0.00047   -0.97532
 28 O     2.41522   -0.00047   -0.97532
 29 O     0.00000   -0.01531    1.06208
 30 O     0.00000   -0.00650   -1.68104
 31 Ti   -0.00000    0.02389    2.10209
 32 Ti   -0.00000    0.09406   -1.15160
 33 O    -0.83121   -0.04319    0.10649
 34 O     0.83121   -0.04319    0.10649
 35 O     0.00000   -0.02069   -1.00510
 36 O    -0.00000    0.00493    0.07737
 37 Ti    0.00000   -0.15610   -0.02479
 38 Ti    0.00000   -0.01200   -0.11973
 39 O    -0.00844    0.02545    0.02221
 40 O     0.00844    0.02545    0.02221
 41 O    -0.00000    0.05070    0.22999
 42 O    -0.00000    0.08550    0.16256
 43 Ti    0.00000   -0.33412    0.06109
 44 Ti    0.00000   -1.97017    3.19952
 45 O    -0.48417    0.74443    0.15091
 46 O     0.48417    0.74443    0.15091
 47 O    -0.00000    0.17471    0.06823
 48 O    -0.00000    0.00396    2.12127
 49 Ti   -0.00000    0.02154   -3.30993
 50 Ti   -0.00000    0.00008    3.08543
 51 O    -2.41880   -0.00158   -0.97688
 52 O     2.41880   -0.00158   -0.97688
 53 O    -0.00000    0.01554    0.99537
 54 O    -0.00000    0.00272   -1.67992
 55 Ti    0.00000   -0.01893    2.09548
 56 Ti    0.00000   -0.12874   -1.04109
 57 O    -0.79461   -0.03719    0.06650
 58 O     0.79461   -0.03719    0.06650
 59 O    -0.00000    0.05024   -0.99080
 60 O     0.00000   -0.00563    0.09274
 61 Ti    0.00000   -0.02693   -0.19425
 62 Ti   -0.00000    0.04394   -0.11952
 63 O     0.01940   -0.01196    0.03844
 64 O    -0.01940   -0.01196    0.03844
 65 O     0.00000   -0.07562    0.28877
 66 O     0.00000   -0.09991    0.08992
 67 Ti   -0.00000    0.07870   -0.07413
 68 Ti   -0.00000    1.06018   -0.33816
 69 O    -0.41853   -0.76934    0.45769
 70 O     0.41853   -0.76934    0.45769
 71 O     0.00000   -0.27715   -0.00210
 72 N     0.00000   -1.00034    0.61264
 73 N    -0.00000    0.21548   -0.85134
 74 O    -0.00000    2.79146   -4.27749

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   N   TiO           
            O     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    2.109825   24.430545    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.365438   23.593815    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.988924   23.849846    ( 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  20:51:21  -2.19   +inf  -610.884987    3      1      
iter:   2  20:53:26  -2.80  -3.02  -610.829384    3      1      
iter:   3  20:55:32  -3.26  -3.24  -610.864148    2      1      
iter:   4  20:57:37  -3.48  -3.29  -610.846399    3      1      
iter:   5  20:59:41  -3.67  -3.48  -610.839937    3      1      
iter:   6  21:01:35  -3.63  -3.54  -610.854935    3      1      
iter:   7  21:03:30  -3.72  -3.50  -610.838254    3      1      
iter:   8  21:05:40  -4.27  -3.84  -610.838300    3      1      
iter:   9  21:07:51  -4.31  -4.06  -610.837660    2      1      
iter:  10  21:09:54  -4.59  -4.11  -610.837715    2      1      
iter:  11  21:11:59  -4.86  -4.27  -610.838178    2      1      
iter:  12  21:14:04  -4.98  -4.35  -610.837534    2      1      
iter:  13  21:16:11  -5.28  -4.41  -610.838257    2      1      
iter:  14  21:18:15  -5.46  -4.56  -610.837642    2      1      
iter:  15  21:20:07  -5.65  -4.61  -610.838228    2      1      
iter:  16  21:21:59  -5.94  -4.79  -610.838013    2      1      
iter:  17  21:24:09  -6.12  -4.80  -610.837935    2      1      
iter:  18  21:26:18  -6.38  -4.86  -610.838117    2      1      
iter:  19  21:28:30  -6.59  -5.26  -610.838089    2      1      
iter:  20  21:30:42  -6.84  -5.30  -610.838163    2      1      
iter:  21  21:32:46  -7.00  -5.40  -610.838109    2      1      
iter:  22  21:34:51  -7.20  -5.51  -610.838209    2      1      
iter:  23  21:36:57  -7.55  -5.61  -610.838132    2      1      

Converged after 23 iterations.

Dipole moment: (-53.288646, -25.075556, -0.399696) |e|*Ang

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

Kinetic:       +653.681459
Potential:     -806.983079
External:        +0.000000
XC:            -488.483690
Entropy (-ST):   -0.400071
Local:          +31.147214
--------------------------
Free energy:   -611.038168
Extrapolated:  -610.838132

Fermi level: -7.06880

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.38872    0.21351
  0   296     -7.30653    0.20335
  0   297     -6.96888    0.05980
  0   298     -6.91874    0.04052

  1   295     -7.35506    0.42043
  1   296     -7.34903    0.41902
  1   297     -6.98091    0.13040
  1   298     -6.94077    0.09667



Forces in eV/Ang:
  0 O    -0.00000    0.00431    2.13484
  1 Ti    0.00000   -0.04313   -3.34345
  2 Ti    0.00000   -0.00277    3.08594
  3 O    -2.41726    0.00194   -0.97705
  4 O     2.41726    0.00194   -0.97705
  5 O     0.00000   -0.00413    1.15394
  6 O    -0.00000    0.00523   -1.68454
  7 Ti    0.00000   -0.00248    2.07584
  8 Ti   -0.00000    0.02693   -0.95154
  9 O    -0.77407    0.06493    0.06459
 10 O     0.77407    0.06493    0.06459
 11 O     0.00000   -0.01286   -1.02906
 12 O    -0.00000    0.00856    0.03617
 13 Ti   -0.00000    0.06742   -0.10219
 14 Ti    0.00000   -0.02401   -0.09270
 15 O     0.00640   -0.01074    0.03478
 16 O    -0.00640   -0.01074    0.03478
 17 O    -0.00000    0.25556   -0.29530
 18 O    -0.00000    0.02401    0.10365
 19 Ti   -0.00000    0.26033    0.03769
 20 Ir    0.00000   -1.00331    0.66671
 21 O    -0.08706   -0.15422   -0.08433
 22 O     0.08706   -0.15422   -0.08433
 23 O    -0.00000    0.11355   -0.18139
 24 O     0.00000   -0.00913    2.12423
 25 Ti   -0.00000    0.02232   -3.35269
 26 Ti   -0.00000    0.00308    3.08358
 27 O    -2.41487   -0.00048   -0.97551
 28 O     2.41487   -0.00048   -0.97551
 29 O     0.00000   -0.01548    1.06137
 30 O     0.00000   -0.00655   -1.68229
 31 Ti   -0.00000    0.02400    2.10388
 32 Ti   -0.00000    0.09425   -1.15051
 33 O    -0.83161   -0.04342    0.10621
 34 O     0.83161   -0.04342    0.10621
 35 O     0.00000   -0.02091   -1.00770
 36 O    -0.00000    0.00096    0.07902
 37 Ti    0.00000   -0.13503   -0.03357
 38 Ti    0.00000   -0.00873   -0.11170
 39 O    -0.00531    0.02411    0.02119
 40 O     0.00531    0.02411    0.02119
 41 O    -0.00000    0.04286    0.22205
 42 O    -0.00000    0.07923    0.15305
 43 Ti    0.00000   -0.31947    0.07265
 44 Ti    0.00000   -1.95253    3.30972
 45 O    -0.48198    0.66377    0.16262
 46 O     0.48198    0.66377    0.16262
 47 O    -0.00000    0.16321    0.05979
 48 O    -0.00000    0.00398    2.12081
 49 Ti   -0.00000    0.02168   -3.30898
 50 Ti   -0.00000    0.00007    3.08614
 51 O    -2.41847   -0.00158   -0.97709
 52 O     2.41847   -0.00158   -0.97709
 53 O    -0.00000    0.01562    0.99431
 54 O    -0.00000    0.00273   -1.68113
 55 Ti    0.00000   -0.01876    2.09749
 56 Ti    0.00000   -0.12880   -1.03910
 57 O    -0.79508   -0.03733    0.06629
 58 O     0.79508   -0.03733    0.06629
 59 O    -0.00000    0.05023   -0.99378
 60 O     0.00000   -0.00276    0.09098
 61 Ti    0.00000   -0.02127   -0.18224
 62 Ti   -0.00000    0.04254   -0.10999
 63 O     0.01917   -0.01279    0.03682
 64 O    -0.01917   -0.01279    0.03682
 65 O     0.00000   -0.07202    0.27022
 66 O     0.00000   -0.09427    0.08086
 67 Ti   -0.00000    0.07598   -0.06633
 68 Ti   -0.00000    0.99845   -0.31503
 69 O    -0.39610   -0.72394    0.43760
 70 O     0.39610   -0.72394    0.43760
 71 O     0.00000   -0.25962   -0.00264
 72 N     0.00000   -0.82619    0.89643
 73 N    -0.00000    0.04169   -1.07883
 74 O    -0.00000    2.73612   -4.32194

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   N   TiO           
            O     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    2.101992   24.446754    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.338495   23.623379    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.988695   23.831637    ( 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  21:42:19  -2.29   +inf  -610.895325    3      1      
iter:   2  21:44:23  -2.99  -3.23  -610.932671    3      1      
iter:   3  21:46:19  -3.36  -3.28  -610.901432    3      1      
iter:   4  21:48:14  -3.59  -3.51  -610.910801    3      1      
iter:   5  21:50:25  -3.51  -3.59  -610.897338    3      1      
iter:   6  21:52:36  -3.72  -3.64  -610.913184    3      1      
iter:   7  21:54:47  -3.83  -3.67  -610.905605    3      1      
iter:   8  21:56:59  -4.18  -3.94  -610.903251    2      1      
iter:   9  21:59:06  -4.48  -4.10  -610.903883    2      1      
iter:  10  22:01:13  -4.64  -4.27  -610.903047    2      1      
iter:  11  22:03:17  -4.97  -4.34  -610.903388    2      1      
iter:  12  22:05:21  -5.21  -4.50  -610.903354    2      1      
iter:  13  22:07:26  -5.49  -4.63  -610.903832    2      1      
iter:  14  22:09:30  -5.64  -4.61  -610.903091    2      1      
iter:  15  22:11:36  -5.69  -4.78  -610.903427    2      1      
iter:  16  22:13:28  -5.88  -4.95  -610.903247    2      1      
iter:  17  22:15:25  -6.08  -4.90  -610.903339    2      1      
iter:  18  22:17:34  -6.25  -4.97  -610.903403    2      1      
iter:  19  22:19:43  -6.42  -5.04  -610.903446    2      1      
iter:  20  22:21:51  -6.36  -5.36  -610.903446    2      1      
iter:  21  22:23:57  -6.72  -5.45  -610.903461    2      1      
iter:  22  22:25:59  -6.90  -5.46  -610.903494    2      1      
iter:  23  22:27:59  -6.97  -5.47  -610.903482    2      1      
iter:  24  22:29:59  -6.96  -5.43  -610.903456    2      1      
iter:  25  22:31:59  -7.22  -5.41  -610.903443    2      1      
iter:  26  22:34:01  -7.32  -5.40  -610.903457    2      1      
iter:  27  22:36:01  -7.56  -5.43  -610.903441    2      1      

Converged after 27 iterations.

Dipole moment: (-53.288626, -25.094406, -0.404973) |e|*Ang

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

Kinetic:       +653.443209
Potential:     -806.869340
External:        +0.000000
XC:            -488.415539
Entropy (-ST):   -0.400126
Local:          +31.138293
--------------------------
Free energy:   -611.103504
Extrapolated:  -610.903441

Fermi level: -7.07400

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.39203    0.21335
  0   296     -7.31141    0.20330
  0   297     -6.97580    0.06055
  0   298     -6.92206    0.03990

  1   295     -7.35963    0.42028
  1   296     -7.35398    0.41896
  1   297     -6.98702    0.13123
  1   298     -6.94442    0.09550



Forces in eV/Ang:
  0 O    -0.00000    0.00431    2.13444
  1 Ti    0.00000   -0.04331   -3.34262
  2 Ti    0.00000   -0.00277    3.08635
  3 O    -2.41690    0.00195   -0.97720
  4 O     2.41690    0.00195   -0.97720
  5 O     0.00000   -0.00412    1.15370
  6 O    -0.00000    0.00522   -1.68564
  7 Ti    0.00000   -0.00261    2.07734
  8 Ti   -0.00000    0.02700   -0.95136
  9 O    -0.77439    0.06512    0.06434
 10 O     0.77439    0.06512    0.06434
 11 O     0.00000   -0.01281   -1.03116
 12 O    -0.00000    0.00946    0.04014
 13 Ti   -0.00000    0.05104   -0.10242
 14 Ti    0.00000   -0.02500   -0.08648
 15 O     0.00838   -0.00921    0.03352
 16 O    -0.00838   -0.00921    0.03352
 17 O    -0.00000    0.24494   -0.26665
 18 O    -0.00000    0.02257    0.09558
 19 Ti   -0.00000    0.25446    0.04848
 20 Ir    0.00000   -0.97717    0.55816
 21 O    -0.09369   -0.12762   -0.07761
 22 O     0.09369   -0.12762   -0.07761
 23 O    -0.00000    0.11086   -0.18372
 24 O     0.00000   -0.00916    2.12380
 25 Ti   -0.00000    0.02244   -3.35191
 26 Ti   -0.00000    0.00308    3.08399
 27 O    -2.41450   -0.00048   -0.97566
 28 O     2.41450   -0.00048   -0.97566
 29 O     0.00000   -0.01556    1.06063
 30 O     0.00000   -0.00655   -1.68336
 31 Ti   -0.00000    0.02410    2.10535
 32 Ti   -0.00000    0.09431   -1.14901
 33 O    -0.83194   -0.04356    0.10593
 34 O     0.83194   -0.04356    0.10593
 35 O     0.00000   -0.02106   -1.00993
 36 O     0.00000   -0.00197    0.07862
 37 Ti    0.00000   -0.11860   -0.03900
 38 Ti    0.00000   -0.00607   -0.10470
 39 O    -0.00249    0.02289    0.02048
 40 O     0.00249    0.02289    0.02048
 41 O    -0.00000    0.03730    0.21389
 42 O    -0.00000    0.07452    0.14417
 43 Ti    0.00000   -0.31213    0.08495
 44 Ti    0.00000   -1.96302    3.31878
 45 O    -0.47893    0.59215    0.16054
 46 O     0.47893    0.59215    0.16054
 47 O    -0.00000    0.15564    0.05542
 48 O    -0.00000    0.00400    2.12034
 49 Ti   -0.00000    0.02175   -3.30797
 50 Ti   -0.00000    0.00006    3.08652
 51 O    -2.41812   -0.00158   -0.97724
 52 O     2.41812   -0.00158   -0.97724
 53 O    -0.00000    0.01567    0.99345
 54 O    -0.00000    0.00272   -1.68218
 55 Ti    0.00000   -0.01871    2.09907
 56 Ti    0.00000   -0.12887   -1.03732
 57 O    -0.79545   -0.03739    0.06608
 58 O     0.79545   -0.03739    0.06608
 59 O    -0.00000    0.05025   -0.99621
 60 O     0.00000   -0.00069    0.08909
 61 Ti    0.00000   -0.01768   -0.17264
 62 Ti   -0.00000    0.04077   -0.10226
 63 O     0.01899   -0.01327    0.03541
 64 O    -0.01899   -0.01327    0.03541
 65 O     0.00000   -0.06823    0.25529
 66 O     0.00000   -0.08976    0.07226
 67 Ti   -0.00000    0.07617   -0.05856
 68 Ti   -0.00000    0.94900   -0.29246
 69 O    -0.37607   -0.68474    0.42510
 70 O     0.37607   -0.68474    0.42510
 71 O     0.00000   -0.24755   -0.00378
 72 N     0.00000   -1.16887    0.57628
 73 N    -0.00000    0.41291   -0.72467
 74 O    -0.00000    2.74497   -4.28746

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.097332   24.456048    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.313905   23.654928    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.987051   23.812239    ( 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  -2.27   +inf  -610.995048    2      1      
iter:   2  22:42:33  -2.85  -3.04  -610.945035    3      1      
iter:   3  22:44:42  -3.28  -3.37  -610.978235    2      1      
iter:   4  22:46:50  -3.53  -3.38  -610.960279    3      1      
iter:   5  22:48:59  -3.65  -3.65  -610.952624    3      1      
iter:   6  22:51:04  -3.64  -3.69  -610.968762    3      1      
iter:   7  22:53:08  -3.88  -3.64  -610.962674    2      1      
iter:   8  22:55:12  -4.17  -3.82  -610.958288    2      1      
iter:   9  22:57:17  -4.38  -4.19  -610.956880    2      1      
iter:  10  22:59:22  -4.69  -4.25  -610.957254    2      1      
iter:  11  23:01:26  -4.96  -4.49  -610.957348    2      1      
iter:  12  23:03:32  -5.30  -4.50  -610.957665    2      1      
iter:  13  23:05:35  -5.53  -4.65  -610.957020    2      1      
iter:  14  23:07:29  -5.76  -4.75  -610.957675    2      1      
iter:  15  23:09:30  -6.01  -4.75  -610.957322    2      1      
iter:  16  23:11:39  -6.07  -5.00  -610.957334    2      1      
iter:  17  23:13:50  -6.24  -5.09  -610.957264    2      1      
iter:  18  23:16:01  -6.53  -5.12  -610.957278    2      1      
iter:  19  23:18:12  -6.63  -5.21  -610.957281    2      1      
iter:  20  23:20:15  -6.84  -5.28  -610.957405    2      1      
iter:  21  23:22:16  -7.17  -5.41  -610.957339    2      1      
iter:  22  23:24:16  -7.14  -5.50  -610.957347    2      1      
iter:  23  23:26:18  -7.29  -5.60  -610.957298    2      1      
iter:  24  23:28:17  -7.64  -5.78  -610.957314    2      1      

Converged after 24 iterations.

Dipole moment: (-53.288575, -25.113935, -0.407039) |e|*Ang

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

Kinetic:       +654.274013
Potential:     -807.603496
External:        +0.000000
XC:            -488.562134
Entropy (-ST):   -0.400472
Local:          +31.134539
--------------------------
Free energy:   -611.157550
Extrapolated:  -610.957314

Fermi level: -7.07609

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.39238    0.21320
  0   296     -7.31325    0.20325
  0   297     -6.97910    0.06109
  0   298     -6.92292    0.03950

  1   295     -7.36117    0.42016
  1   296     -7.35588    0.41892
  1   297     -6.98979    0.13187
  1   298     -6.94559    0.09481



Forces in eV/Ang:
  0 O    -0.00000    0.00432    2.13429
  1 Ti    0.00000   -0.04350   -3.34192
  2 Ti    0.00000   -0.00277    3.08692
  3 O    -2.41657    0.00194   -0.97732
  4 O     2.41657    0.00194   -0.97732
  5 O     0.00000   -0.00409    1.15330
  6 O    -0.00000    0.00522   -1.68666
  7 Ti    0.00000   -0.00271    2.07877
  8 Ti   -0.00000    0.02706   -0.95140
  9 O    -0.77465    0.06530    0.06408
 10 O     0.77465    0.06530    0.06408
 11 O     0.00000   -0.01279   -1.03298
 12 O    -0.00000    0.01014    0.04434
 13 Ti   -0.00000    0.03468   -0.10272
 14 Ti    0.00000   -0.02556   -0.08095
 15 O     0.01036   -0.00776    0.03245
 16 O    -0.01036   -0.00776    0.03245
 17 O    -0.00000    0.23385   -0.23986
 18 O    -0.00000    0.02105    0.08866
 19 Ti   -0.00000    0.24824    0.05663
 20 Ir    0.00000   -0.94765    0.43663
 21 O    -0.10060   -0.09938   -0.06839
 22 O     0.10060   -0.09938   -0.06839
 23 O    -0.00000    0.10823   -0.18412
 24 O     0.00000   -0.00919    2.12360
 25 Ti   -0.00000    0.02259   -3.35125
 26 Ti   -0.00000    0.00309    3.08456
 27 O    -2.41417   -0.00048   -0.97578
 28 O     2.41417   -0.00048   -0.97578
 29 O     0.00000   -0.01564    1.05971
 30 O     0.00000   -0.00653   -1.68435
 31 Ti   -0.00000    0.02418    2.10676
 32 Ti   -0.00000    0.09434   -1.14752
 33 O    -0.83219   -0.04372    0.10562
 34 O     0.83219   -0.04372    0.10562
 35 O     0.00000   -0.02120   -1.01197
 36 O     0.00000   -0.00497    0.07800
 37 Ti    0.00000   -0.10153   -0.04308
 38 Ti    0.00000   -0.00365   -0.09797
 39 O    -0.00000    0.02161    0.01984
 40 O     0.00000    0.02161    0.01984
 41 O    -0.00000    0.03214    0.20529
 42 O    -0.00000    0.07008    0.13618
 43 Ti    0.00000   -0.30465    0.09443
 44 Ti    0.00000   -1.97374    3.29208
 45 O    -0.47459    0.52108    0.15619
 46 O     0.47459    0.52108    0.15619
 47 O    -0.00000    0.14778    0.05135
 48 O    -0.00000    0.00402    2.12011
 49 Ti   -0.00000    0.02179   -3.30711
 50 Ti   -0.00000    0.00006    3.08707
 51 O    -2.41779   -0.00158   -0.97735
 52 O     2.41779   -0.00158   -0.97735
 53 O    -0.00000    0.01573    0.99246
 54 O    -0.00000    0.00271   -1.68315
 55 Ti    0.00000   -0.01867    2.10057
 56 Ti    0.00000   -0.12895   -1.03581
 57 O    -0.79574   -0.03741    0.06583
 58 O     0.79574   -0.03741    0.06583
 59 O    -0.00000    0.05029   -0.99836
 60 O    -0.00000    0.00176    0.08740
 61 Ti    0.00000   -0.01538   -0.16242
 62 Ti   -0.00000    0.03877   -0.09528
 63 O     0.01863   -0.01357    0.03414
 64 O    -0.01863   -0.01357    0.03414
 65 O     0.00000   -0.06415    0.24168
 66 O     0.00000   -0.08513    0.06499
 67 Ti   -0.00000    0.07652   -0.05423
 68 Ti   -0.00000    0.89823   -0.27277
 69 O    -0.35553   -0.64480    0.41168
 70 O     0.35553   -0.64480    0.41168
 71 O     0.00000   -0.23540   -0.00536
 72 N     0.00000   -1.09074    0.80081
 73 N    -0.00000    0.36623   -0.89444
 74 O    -0.00000    2.81608   -4.23588

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.113209   24.450281    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.291794   23.684160    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.978793   23.789208    ( 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  23:32:43  -2.07   +inf  -610.962933    3      1      
iter:   2  23:34:53  -2.63  -3.21  -610.993169    3      1      
iter:   3  23:37:03  -2.94  -3.31  -610.960844    3      1      
iter:   4  23:39:13  -3.17  -3.41  -610.979065    3      1      
iter:   5  23:41:23  -3.24  -3.57  -610.963494    3      1      
iter:   6  23:43:29  -3.45  -3.64  -610.976577    2      1      
iter:   7  23:45:35  -3.57  -3.70  -610.969707    3      1      
iter:   8  23:47:39  -4.01  -3.95  -610.969872    2      1      
iter:   9  23:49:44  -4.22  -4.02  -610.969429    2      1      
iter:  10  23:51:49  -4.22  -4.15  -610.969690    2      1      
iter:  11  23:53:52  -4.37  -4.28  -610.969392    2      1      
iter:  12  23:55:45  -4.67  -4.34  -610.970413    2      1      
iter:  13  23:57:39  -4.94  -4.37  -610.969795    2      1      
iter:  14  23:59:48  -5.20  -4.45  -610.970112    2      1      
iter:  15  00:01:56  -5.25  -4.61  -610.969786    2      1      
iter:  16  00:04:05  -5.51  -4.64  -610.969860    2      1      
iter:  17  00:06:15  -5.85  -4.65  -610.969640    2      1      
iter:  18  00:08:21  -6.05  -4.66  -610.970416    2      1      
iter:  19  00:10:27  -6.13  -4.65  -610.969579    2      1      
iter:  20  00:12:30  -6.02  -4.77  -610.969658    2      1      
iter:  21  00:14:35  -6.45  -4.87  -610.969921    2      1      
iter:  22  00:16:41  -6.79  -5.23  -610.969897    2      1      
iter:  23  00:18:43  -6.82  -5.34  -610.969872    2      1      
iter:  24  00:20:26  -7.36  -5.44  -610.969819    2      1      
iter:  25  00:22:16  -7.02  -5.43  -610.970063    2      1      
iter:  26  00:24:26  -7.59  -5.38  -610.969915    2      1      

Converged after 26 iterations.

Dipole moment: (-53.288546, -25.113044, -0.413272) |e|*Ang

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

Kinetic:       +654.719659
Potential:     -807.976440
External:        +0.000000
XC:            -488.648418
Entropy (-ST):   -0.400324
Local:          +31.135446
--------------------------
Free energy:   -611.170076
Extrapolated:  -610.969915

Fermi level: -7.08204

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.39670    0.21306
  0   296     -7.31897    0.20321
  0   297     -6.98610    0.06155
  0   298     -6.92753    0.03907

  1   295     -7.36661    0.42004
  1   296     -7.36168    0.41888
  1   297     -6.99653    0.13260
  1   298     -6.95029    0.09388



Forces in eV/Ang:
  0 O    -0.00000    0.00431    2.13404
  1 Ti    0.00000   -0.04358   -3.34091
  2 Ti    0.00000   -0.00277    3.08748
  3 O    -2.41626    0.00194   -0.97737
  4 O     2.41626    0.00194   -0.97737
  5 O     0.00000   -0.00410    1.15252
  6 O    -0.00000    0.00520   -1.68771
  7 Ti    0.00000   -0.00265    2.07987
  8 Ti   -0.00000    0.02720   -0.95036
  9 O    -0.77477    0.06538    0.06375
 10 O     0.77477    0.06538    0.06375
 11 O     0.00000   -0.01282   -1.03469
 12 O    -0.00000    0.00996    0.04467
 13 Ti   -0.00000    0.02405   -0.10471
 14 Ti    0.00000   -0.02538   -0.07563
 15 O     0.01236   -0.00657    0.03185
 16 O    -0.01236   -0.00657    0.03185
 17 O    -0.00000    0.22645   -0.23888
 18 O    -0.00000    0.01923    0.08145
 19 Ti   -0.00000    0.24689    0.06926
 20 Ir    0.00000   -0.92787    0.37216
 21 O    -0.11021   -0.07069   -0.05984
 22 O     0.11021   -0.07069   -0.05984
 23 O    -0.00000    0.10605   -0.18901
 24 O     0.00000   -0.00920    2.12333
 25 Ti   -0.00000    0.02267   -3.35019
 26 Ti   -0.00000    0.00308    3.08510
 27 O    -2.41386   -0.00048   -0.97584
 28 O     2.41386   -0.00048   -0.97584
 29 O     0.00000   -0.01567    1.05851
 30 O     0.00000   -0.00651   -1.68536
 31 Ti   -0.00000    0.02419    2.10791
 32 Ti   -0.00000    0.09425   -1.14537
 33 O    -0.83228   -0.04384    0.10525
 34 O     0.83228   -0.04384    0.10525
 35 O     0.00000   -0.02129   -1.01376
 36 O     0.00000   -0.00696    0.07502
 37 Ti    0.00000   -0.08885   -0.04337
 38 Ti    0.00000   -0.00181   -0.09197
 39 O     0.00205    0.02034    0.01943
 40 O    -0.00205    0.02034    0.01943
 41 O    -0.00000    0.02937    0.19599
 42 O    -0.00000    0.06723    0.12883
 43 Ti    0.00000   -0.30297    0.10311
 44 Ti    0.00000   -1.99205    3.16225
 45 O    -0.46931    0.45940    0.14137
 46 O     0.46931    0.45940    0.14137
 47 O    -0.00000    0.14274    0.05090
 48 O    -0.00000    0.00404    2.11983
 49 Ti   -0.00000    0.02179   -3.30599
 50 Ti   -0.00000    0.00006    3.08760
 51 O    -2.41750   -0.00157   -0.97742
 52 O     2.41750   -0.00157   -0.97742
 53 O    -0.00000    0.01577    0.99143
 54 O    -0.00000    0.00271   -1.68415
 55 Ti    0.00000   -0.01873    2.10170
 56 Ti    0.00000   -0.12900   -1.03421
 57 O    -0.79586   -0.03735    0.06553
 58 O     0.79586   -0.03735    0.06553
 59 O    -0.00000    0.05041   -1.00003
 60 O    -0.00000    0.00341    0.08533
 61 Ti    0.00000   -0.01538   -0.15421
 62 Ti   -0.00000    0.03645   -0.09015
 63 O     0.01813   -0.01346    0.03310
 64 O    -0.01813   -0.01346    0.03310
 65 O     0.00000   -0.05999    0.23176
 66 O     0.00000   -0.08138    0.05859
 67 Ti   -0.00000    0.07939   -0.05046
 68 Ti   -0.00000    0.85768   -0.25430
 69 O    -0.33744   -0.61071    0.40413
 70 O     0.33744   -0.61071    0.40413
 71 O     0.00000   -0.22771   -0.00756
 72 N     0.00000   -1.37765    0.78719
 73 N    -0.00000    0.64913   -0.79518
 74 O    -0.00000    2.90804   -4.14990

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   N   TiO           
            O     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    2.123540   24.440212    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.295364   23.686257    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.978503   23.787503    ( 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  00:34:09  -3.14   +inf  -610.981265    2      1      
iter:   2  00:36:14  -3.70  -3.32  -610.935937    3      1      
iter:   3  00:38:18  -4.09  -3.37  -610.961939    3      1      
iter:   4  00:40:25  -4.37  -3.76  -610.952440    3      1      
iter:   5  00:42:21  -4.33  -3.95  -610.951877    3      1      
iter:   6  00:44:18  -4.43  -4.12  -610.956942    3      1      
iter:   7  00:46:27  -4.70  -4.07  -610.953195    2      1      
iter:   8  00:48:37  -5.16  -4.42  -610.953921    2      1      
iter:   9  00:50:47  -5.33  -4.55  -610.953218    2      1      
iter:  10  00:52:58  -5.46  -4.67  -610.953636    2      1      
iter:  11  00:55:08  -5.76  -4.77  -610.953646    2      1      
iter:  12  00:57:18  -5.99  -4.78  -610.953713    2      1      
iter:  13  00:59:20  -6.20  -4.90  -610.953101    2      1      
iter:  14  01:01:26  -6.49  -4.98  -610.953313    2      1      
iter:  15  01:03:32  -6.65  -5.11  -610.953344    2      1      
iter:  16  01:05:38  -6.69  -5.17  -610.953567    2      1      
iter:  17  01:07:34  -7.02  -5.22  -610.953424    2      1      
iter:  18  01:09:17  -7.21  -5.48  -610.953404    2      1      
iter:  19  01:11:22  -7.42  -5.51  -610.953474    2      1      

Converged after 19 iterations.

Dipole moment: (-53.288539, -25.104867, -0.412607) |e|*Ang

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

Kinetic:       +655.469910
Potential:     -808.558257
External:        +0.000000
XC:            -488.801894
Entropy (-ST):   -0.400993
Local:          +31.137264
--------------------------
Free energy:   -611.153970
Extrapolated:  -610.953474

Fermi level: -7.08144

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.39607    0.21306
  0   296     -7.31836    0.20321
  0   297     -6.98544    0.06153
  0   298     -6.92722    0.03916

  1   295     -7.36601    0.42004
  1   296     -7.36108    0.41888
  1   297     -6.99615    0.13281
  1   298     -6.94990    0.09403



Forces in eV/Ang:
  0 O    -0.00000    0.00431    2.13414
  1 Ti    0.00000   -0.04356   -3.34061
  2 Ti    0.00000   -0.00276    3.08758
  3 O    -2.41635    0.00194   -0.97727
  4 O     2.41635    0.00194   -0.97727
  5 O     0.00000   -0.00411    1.15252
  6 O    -0.00000    0.00519   -1.68769
  7 Ti    0.00000   -0.00262    2.07989
  8 Ti   -0.00000    0.02726   -0.94999
  9 O    -0.77474    0.06535    0.06379
 10 O     0.77474    0.06535    0.06379
 11 O     0.00000   -0.01286   -1.03460
 12 O    -0.00000    0.00952    0.04374
 13 Ti   -0.00000    0.02474   -0.10567
 14 Ti    0.00000   -0.02476   -0.07581
 15 O     0.01250   -0.00662    0.03210
 16 O    -0.01250   -0.00662    0.03210
 17 O    -0.00000    0.22850   -0.24584
 18 O    -0.00000    0.01904    0.08168
 19 Ti   -0.00000    0.24760    0.06985
 20 Ir    0.00000   -0.93477    0.37617
 21 O    -0.11218   -0.06787   -0.05779
 22 O     0.11218   -0.06787   -0.05779
 23 O    -0.00000    0.10593   -0.18892
 24 O     0.00000   -0.00920    2.12342
 25 Ti   -0.00000    0.02267   -3.34984
 26 Ti   -0.00000    0.00308    3.08520
 27 O    -2.41395   -0.00048   -0.97574
 28 O     2.41395   -0.00048   -0.97574
 29 O     0.00000   -0.01565    1.05849
 30 O     0.00000   -0.00650   -1.68533
 31 Ti   -0.00000    0.02422    2.10799
 32 Ti   -0.00000    0.09420   -1.14482
 33 O    -0.83224   -0.04385    0.10528
 34 O     0.83224   -0.04385    0.10528
 35 O     0.00000   -0.02127   -1.01363
 36 O     0.00000   -0.00671    0.07389
 37 Ti    0.00000   -0.08853   -0.04145
 38 Ti    0.00000   -0.00202   -0.09199
 39 O     0.00178    0.02023    0.01955
 40 O    -0.00178    0.02023    0.01955
 41 O    -0.00000    0.03019    0.19420
 42 O    -0.00000    0.06751    0.12916
 43 Ti    0.00000   -0.30362    0.10119
 44 Ti    0.00000   -1.98743    3.12410
 45 O    -0.46865    0.46039    0.13934
 46 O     0.46865    0.46039    0.13934
 47 O    -0.00000    0.14309    0.05171
 48 O    -0.00000    0.00405    2.11994
 49 Ti   -0.00000    0.02176   -3.30567
 50 Ti   -0.00000    0.00006    3.08771
 51 O    -2.41759   -0.00158   -0.97731
 52 O     2.41759   -0.00158   -0.97731
 53 O    -0.00000    0.01578    0.99155
 54 O    -0.00000    0.00271   -1.68412
 55 Ti    0.00000   -0.01881    2.10174
 56 Ti    0.00000   -0.12906   -1.03411
 57 O    -0.79582   -0.03728    0.06556
 58 O     0.79582   -0.03728    0.06556
 59 O    -0.00000    0.05045   -0.99979
 60 O    -0.00000    0.00351    0.08528
 61 Ti    0.00000   -0.01709   -0.15402
 62 Ti   -0.00000    0.03595   -0.09109
 63 O     0.01789   -0.01320    0.03322
 64 O    -0.01789   -0.01320    0.03322
 65 O     0.00000   -0.05943    0.23307
 66 O     0.00000   -0.08117    0.05934
 67 Ti   -0.00000    0.07986   -0.05135
 68 Ti   -0.00000    0.85670   -0.25445
 69 O    -0.33734   -0.61041    0.40460
 70 O     0.33734   -0.61041    0.40460
 71 O     0.00000   -0.22846   -0.00799
 72 N     0.00000   -1.05360    1.11246
 73 N    -0.00000    0.32686   -1.14681
 74 O    -0.00000    2.95025   -4.14624

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   N   TiO           
            O     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    2.153770   24.414017    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.312428   23.673860    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.975851   23.792551    ( 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  01:16:54  -2.37   +inf  -610.887224    3      1      
iter:   2  01:19:03  -3.09  -3.52  -610.873967    3      1      
iter:   3  01:21:09  -3.46  -3.48  -610.881144    3      1      
iter:   4  01:23:16  -3.70  -3.61  -610.880685    2      1      
iter:   5  01:25:20  -3.64  -3.62  -610.883507    3      1      
iter:   6  01:27:27  -3.55  -3.82  -610.879050    3      1      
iter:   7  01:29:32  -4.21  -4.02  -610.878784    3      1      
iter:   8  01:31:26  -4.44  -4.18  -610.879048    2      1      
iter:   9  01:33:22  -4.60  -4.22  -610.879048    2      1      
iter:  10  01:35:30  -4.82  -4.35  -610.878828    2      1      
iter:  11  01:37:40  -4.82  -4.43  -610.878295    3      1      
iter:  12  01:39:49  -5.20  -4.56  -610.879002    2      1      
iter:  13  01:41:56  -5.40  -4.65  -610.878046    2      1      
iter:  14  01:44:04  -5.64  -4.72  -610.878690    2      1      
iter:  15  01:46:08  -5.78  -4.86  -610.878633    2      1      
iter:  16  01:48:14  -5.86  -5.03  -610.878675    2      1      
iter:  17  01:50:19  -6.02  -5.11  -610.878664    2      1      
iter:  18  01:52:24  -6.18  -5.16  -610.878534    2      1      
iter:  19  01:54:09  -6.34  -5.32  -610.878728    2      1      
iter:  20  01:55:52  -6.48  -5.29  -610.878573    2      1      
iter:  21  01:57:56  -6.62  -5.47  -610.878580    2      1      
iter:  22  02:00:01  -6.85  -5.51  -610.878584    2      1      
iter:  23  02:02:06  -7.01  -5.56  -610.878572    2      1      
iter:  24  02:04:11  -7.15  -5.59  -610.878590    2      1      
iter:  25  02:06:16  -7.28  -5.92  -610.878593    2      1      
iter:  26  02:08:16  -7.41  -6.03  -610.878611    2      1      

Converged after 26 iterations.

Dipole moment: (-53.288573, -25.069164, -0.412842) |e|*Ang

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

Kinetic:       +655.657016
Potential:     -808.608648
External:        +0.000000
XC:            -488.864279
Entropy (-ST):   -0.402522
Local:          +31.138562
--------------------------
Free energy:   -611.079872
Extrapolated:  -610.878611

Fermi level: -7.08153

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.39749    0.21317
  0   296     -7.31862    0.20324
  0   297     -6.98537    0.06145
  0   298     -6.92815    0.03943

  1   295     -7.36652    0.42014
  1   296     -7.36129    0.41891
  1   297     -6.99689    0.13342
  1   298     -6.95039    0.09434



Forces in eV/Ang:
  0 O    -0.00000    0.00429    2.13404
  1 Ti    0.00000   -0.04340   -3.34126
  2 Ti    0.00000   -0.00277    3.08697
  3 O    -2.41650    0.00193   -0.97731
  4 O     2.41650    0.00193   -0.97731
  5 O     0.00000   -0.00415    1.15216
  6 O    -0.00000    0.00516   -1.68693
  7 Ti    0.00000   -0.00236    2.07867
  8 Ti   -0.00000    0.02734   -0.94911
  9 O    -0.77439    0.06512    0.06391
 10 O     0.77439    0.06512    0.06391
 11 O     0.00000   -0.01298   -1.03316
 12 O    -0.00000    0.00796    0.03798
 13 Ti   -0.00000    0.03810   -0.10793
 14 Ti    0.00000   -0.02317   -0.07913
 15 O     0.01184   -0.00753    0.03350
 16 O    -0.01184   -0.00753    0.03350
 17 O    -0.00000    0.24069   -0.29117
 18 O    -0.00000    0.01902    0.08545
 19 Ti   -0.00000    0.25646    0.07063
 20 Ir    0.00000   -0.97467    0.48052
 21 O    -0.11480   -0.07596   -0.05791
 22 O     0.11480   -0.07596   -0.05791
 23 O    -0.00000    0.10671   -0.19189
 24 O     0.00000   -0.00916    2.12337
 25 Ti   -0.00000    0.02257   -3.35037
 26 Ti   -0.00000    0.00308    3.08457
 27 O    -2.41410   -0.00047   -0.97577
 28 O     2.41410   -0.00047   -0.97577
 29 O     0.00000   -0.01554    1.05846
 30 O     0.00000   -0.00647   -1.68455
 31 Ti   -0.00000    0.02410    2.10688
 32 Ti   -0.00000    0.09399   -1.14476
 33 O    -0.83187   -0.04375    0.10539
 34 O     0.83187   -0.04375    0.10539
 35 O     0.00000   -0.02114   -1.01208
 36 O     0.00000   -0.00412    0.07109
 37 Ti    0.00000   -0.10008   -0.03366
 38 Ti    0.00000   -0.00385   -0.09588
 39 O    -0.00001    0.02053    0.02033
 40 O     0.00001    0.02053    0.02033
 41 O    -0.00000    0.03598    0.19642
 42 O    -0.00000    0.07176    0.13416
 43 Ti    0.00000   -0.31364    0.09429
 44 Ti    0.00000   -1.98282    3.03251
 45 O    -0.47178    0.50194    0.13741
 46 O     0.47178    0.50194    0.13741
 47 O    -0.00000    0.14987    0.05790
 48 O    -0.00000    0.00404    2.11990
 49 Ti   -0.00000    0.02170   -3.30644
 50 Ti   -0.00000    0.00007    3.08710
 51 O    -2.41773   -0.00157   -0.97735
 52 O     2.41773   -0.00157   -0.97735
 53 O    -0.00000    0.01573    0.99193
 54 O    -0.00000    0.00271   -1.68336
 55 Ti    0.00000   -0.01898    2.10042
 56 Ti    0.00000   -0.12900   -1.03511
 57 O    -0.79539   -0.03713    0.06564
 58 O     0.79539   -0.03713    0.06564
 59 O    -0.00000    0.05055   -0.99780
 60 O    -0.00000    0.00200    0.08608
 61 Ti    0.00000   -0.02217   -0.16039
 62 Ti   -0.00000    0.03599   -0.09731
 63 O     0.01767   -0.01230    0.03429
 64 O    -0.01767   -0.01230    0.03429
 65 O     0.00000   -0.06065    0.24478
 66 O     0.00000   -0.08398    0.06502
 67 Ti   -0.00000    0.08196   -0.05504
 68 Ti   -0.00000    0.88916   -0.26563
 69 O    -0.35108   -0.63601    0.41565
 70 O     0.35108   -0.63601    0.41565
 71 O     0.00000   -0.23885   -0.00795
 72 N     0.00000   -0.98865    1.39053
 73 N    -0.00000    0.14759   -1.35620
 74 O    -0.00000    3.01427   -4.13013

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   N   TiO           
            O     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    2.153271   24.416307    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.315752   23.672069    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.982900   23.798056    ( 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  -3.57   +inf  -610.878409    2      1      
iter:   2  02:15:11  -4.23  -3.73  -610.893195    3      1      
iter:   3  02:17:05  -4.59  -3.75  -610.880116    3      1      
iter:   4  02:19:00  -4.84  -4.05  -610.883744    2      1      
iter:   5  02:21:10  -4.90  -4.33  -610.883260    2      1      
iter:   6  02:23:19  -4.72  -4.47  -610.883346    2      1      
iter:   7  02:25:29  -5.43  -4.53  -610.883610    2      1      
iter:   8  02:27:39  -5.71  -4.74  -610.883363    2      1      
iter:   9  02:29:50  -5.91  -4.79  -610.883906    2      1      
iter:  10  02:31:54  -5.86  -4.76  -610.883576    2      1      
iter:  11  02:34:00  -6.19  -5.03  -610.883546    2      1      
iter:  12  02:36:06  -6.59  -5.09  -610.883504    2      1      
iter:  13  02:38:10  -6.62  -5.15  -610.883395    2      1      
iter:  14  02:40:14  -6.61  -5.30  -610.883404    2      1      
iter:  15  02:42:12  -7.21  -5.39  -610.883419    1      1      
iter:  16  02:43:55  -6.98  -5.40  -610.883404    2      1      
iter:  17  02:45:37  -7.60  -5.54  -610.883428    2      1      

Converged after 17 iterations.

Dipole moment: (-53.288576, -25.070862, -0.413779) |e|*Ang

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

Kinetic:       +655.488342
Potential:     -808.487091
External:        +0.000000
XC:            -488.822579
Entropy (-ST):   -0.402727
Local:          +31.139265
--------------------------
Free energy:   -611.084791
Extrapolated:  -610.883428

Fermi level: -7.08242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.39833    0.21317
  0   296     -7.31948    0.20323
  0   297     -6.98617    0.06141
  0   298     -6.92922    0.03949

  1   295     -7.36737    0.42013
  1   296     -7.36215    0.41890
  1   297     -6.99779    0.13342
  1   298     -6.95149    0.09449



Forces in eV/Ang:
  0 O    -0.00000    0.00429    2.13430
  1 Ti    0.00000   -0.04339   -3.34110
  2 Ti    0.00000   -0.00276    3.08703
  3 O    -2.41652    0.00194   -0.97723
  4 O     2.41652    0.00194   -0.97723
  5 O     0.00000   -0.00414    1.15223
  6 O    -0.00000    0.00516   -1.68691
  7 Ti    0.00000   -0.00226    2.07865
  8 Ti   -0.00000    0.02734   -0.94926
  9 O    -0.77442    0.06515    0.06389
 10 O     0.77442    0.06515    0.06389
 11 O     0.00000   -0.01298   -1.03317
 12 O    -0.00000    0.00805    0.03838
 13 Ti   -0.00000    0.03824   -0.10773
 14 Ti    0.00000   -0.02307   -0.07934
 15 O     0.01184   -0.00754    0.03341
 16 O    -0.01184   -0.00754    0.03341
 17 O    -0.00000    0.24194   -0.28801
 18 O    -0.00000    0.01912    0.08584
 19 Ti   -0.00000    0.25596    0.06958
 20 Ir    0.00000   -0.97728    0.47853
 21 O    -0.11442   -0.07749   -0.05715
 22 O     0.11442   -0.07749   -0.05715
 23 O    -0.00000    0.10685   -0.19116
 24 O     0.00000   -0.00916    2.12360
 25 Ti   -0.00000    0.02257   -3.35022
 26 Ti   -0.00000    0.00306    3.08461
 27 O    -2.41413   -0.00048   -0.97569
 28 O     2.41413   -0.00048   -0.97569
 29 O     0.00000   -0.01555    1.05853
 30 O     0.00000   -0.00648   -1.68455
 31 Ti   -0.00000    0.02404    2.10688
 32 Ti   -0.00000    0.09391   -1.14496
 33 O    -0.83190   -0.04377    0.10538
 34 O     0.83190   -0.04377    0.10538
 35 O     0.00000   -0.02116   -1.01215
 36 O     0.00000   -0.00410    0.07148
 37 Ti    0.00000   -0.10055   -0.03419
 38 Ti    0.00000   -0.00414   -0.09580
 39 O    -0.00007    0.02054    0.02019
 40 O     0.00007    0.02054    0.02019
 41 O    -0.00000    0.03606    0.19677
 42 O    -0.00000    0.07187    0.13409
 43 Ti    0.00000   -0.31299    0.09389
 44 Ti    0.00000   -1.96244    3.07245
 45 O    -0.47331    0.51002    0.14495
 46 O     0.47331    0.51002    0.14495
 47 O    -0.00000    0.14965    0.05647
 48 O    -0.00000    0.00404    2.12014
 49 Ti   -0.00000    0.02168   -3.30631
 50 Ti   -0.00000    0.00009    3.08713
 51 O    -2.41775   -0.00157   -0.97728
 52 O     2.41775   -0.00157   -0.97728
 53 O    -0.00000    0.01575    0.99195
 54 O    -0.00000    0.00272   -1.68335
 55 Ti    0.00000   -0.01901    2.10035
 56 Ti    0.00000   -0.12893   -1.03528
 57 O    -0.79540   -0.03714    0.06559
 58 O     0.79540   -0.03714    0.06559
 59 O    -0.00000    0.05057   -0.99786
 60 O    -0.00000    0.00217    0.08616
 61 Ti    0.00000   -0.02217   -0.16078
 62 Ti   -0.00000    0.03615   -0.09751
 63 O     0.01777   -0.01224    0.03424
 64 O    -0.01777   -0.01224    0.03424
 65 O     0.00000   -0.06089    0.24513
 66 O     0.00000   -0.08413    0.06536
 67 Ti   -0.00000    0.08079   -0.05463
 68 Ti   -0.00000    0.89024   -0.26610
 69 O    -0.35374   -0.63888    0.41353
 70 O     0.35374   -0.63888    0.41353
 71 O     0.00000   -0.23858   -0.00844
 72 N     0.00000   -0.96744    1.36479
 73 N    -0.00000    0.14525   -1.33127
 74 O    -0.00000    2.97877   -4.15449

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   N   TiO           
            O     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    2.152059   24.433636    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.320833   23.679554    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.018185   23.816897    ( 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  02:50:09  -2.33   +inf  -610.905895    3      1      
iter:   2  02:52:09  -2.88  -2.84  -611.052270    4      1      
iter:   3  02:54:10  -3.42  -2.93  -610.970149    3      1      
iter:   4  02:56:08  -3.43  -3.14  -610.893926    4      1      
iter:   5  02:58:03  -3.72  -3.18  -610.956345    3      1      
iter:   6  02:59:58  -3.79  -3.26  -610.970818    3      1      
iter:   7  03:01:54  -3.59  -3.19  -610.918877    3      1      
iter:   8  03:03:52  -4.18  -3.88  -610.914892    3      1      
iter:   9  03:05:48  -4.55  -3.87  -610.918143    3      1      
iter:  10  03:07:43  -4.64  -4.10  -610.914503    2      1      
iter:  11  03:09:38  -4.78  -4.06  -610.917842    3      1      
iter:  12  03:11:35  -5.18  -4.30  -610.917992    2      1      
iter:  13  03:13:34  -5.13  -4.29  -610.917649    2      1      
iter:  14  03:15:34  -5.02  -4.23  -610.917576    2      1      
iter:  15  03:17:34  -5.47  -4.48  -610.917356    2      1      
iter:  16  03:19:34  -5.52  -4.47  -610.917937    2      1      
iter:  17  03:21:30  -6.03  -4.56  -610.917553    2      1      
iter:  18  03:23:28  -6.16  -4.64  -610.917903    2      1      
iter:  19  03:25:25  -6.48  -4.74  -610.917647    2      1      
iter:  20  03:27:22  -6.66  -4.81  -610.917757    2      1      
iter:  21  03:29:15  -6.49  -4.97  -610.917745    2      1      
iter:  22  03:31:05  -6.99  -5.16  -610.917811    2      1      
iter:  23  03:33:05  -7.11  -5.29  -610.917812    2      1      
iter:  24  03:35:00  -7.34  -5.43  -610.917865    2      1      
iter:  25  03:36:55  -7.52  -5.45  -610.917769    2      1      

Converged after 25 iterations.

Dipole moment: (-53.288588, -25.086019, -0.421049) |e|*Ang

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

Kinetic:       +654.503554
Potential:     -807.792351
External:        +0.000000
XC:            -488.568393
Entropy (-ST):   -0.404397
Local:          +31.141620
--------------------------
Free energy:   -611.119968
Extrapolated:  -610.917769

Fermi level: -7.08939

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.40477    0.21312
  0   296     -7.32619    0.20319
  0   297     -6.99339    0.06153
  0   298     -6.93676    0.03967

  1   295     -7.37402    0.42006
  1   296     -7.36887    0.41884
  1   297     -7.00519    0.13383
  1   298     -6.95920    0.09504



Forces in eV/Ang:
  0 O    -0.00000    0.00431    2.13393
  1 Ti    0.00000   -0.04351   -3.34129
  2 Ti    0.00000   -0.00277    3.08671
  3 O    -2.41652    0.00194   -0.97743
  4 O     2.41652    0.00194   -0.97743
  5 O     0.00000   -0.00410    1.15276
  6 O    -0.00000    0.00516   -1.68693
  7 Ti    0.00000   -0.00246    2.07907
  8 Ti   -0.00000    0.02726   -0.95042
  9 O    -0.77455    0.06530    0.06399
 10 O     0.77455    0.06530    0.06399
 11 O     0.00000   -0.01299   -1.03361
 12 O    -0.00000    0.00866    0.04249
 13 Ti   -0.00000    0.03089   -0.10706
 14 Ti    0.00000   -0.02311   -0.07737
 15 O     0.01241   -0.00721    0.03301
 16 O    -0.01241   -0.00721    0.03301
 17 O    -0.00000    0.24190   -0.26079
 18 O    -0.00000    0.01881    0.08422
 19 Ti   -0.00000    0.25051    0.06930
 20 Ir    0.00000   -0.97388    0.42602
 21 O    -0.11559   -0.07340   -0.05061
 22 O     0.11559   -0.07340   -0.05061
 23 O    -0.00000    0.10717   -0.18966
 24 O     0.00000   -0.00919    2.12318
 25 Ti   -0.00000    0.02266   -3.35049
 26 Ti   -0.00000    0.00308    3.08432
 27 O    -2.41413   -0.00048   -0.97589
 28 O     2.41413   -0.00048   -0.97589
 29 O     0.00000   -0.01560    1.05886
 30 O     0.00000   -0.00649   -1.68458
 31 Ti   -0.00000    0.02423    2.10730
 32 Ti   -0.00000    0.09408   -1.14531
 33 O    -0.83204   -0.04385    0.10547
 34 O     0.83204   -0.04385    0.10547
 35 O     0.00000   -0.02115   -1.01287
 36 O     0.00000   -0.00500    0.07359
 37 Ti    0.00000   -0.09428   -0.03855
 38 Ti    0.00000   -0.00367   -0.09192
 39 O     0.00060    0.02014    0.01970
 40 O    -0.00060    0.02014    0.01970
 41 O    -0.00000    0.03391    0.19548
 42 O    -0.00000    0.07053    0.13048
 43 Ti    0.00000   -0.30592    0.09621
 44 Ti    0.00000   -1.84727    3.21925
 45 O    -0.47712    0.52068    0.17558
 46 O     0.47712    0.52068    0.17558
 47 O    -0.00000    0.14589    0.04946
 48 O    -0.00000    0.00406    2.11972
 49 Ti   -0.00000    0.02170   -3.30641
 50 Ti   -0.00000    0.00007    3.08684
 51 O    -2.41776   -0.00157   -0.97747
 52 O     2.41776   -0.00157   -0.97747
 53 O    -0.00000    0.01579    0.99206
 54 O    -0.00000    0.00274   -1.68337
 55 Ti    0.00000   -0.01901    2.10094
 56 Ti    0.00000   -0.12908   -1.03530
 57 O    -0.79560   -0.03715    0.06571
 58 O     0.79560   -0.03715    0.06571
 59 O    -0.00000    0.05056   -0.99848
 60 O    -0.00000    0.00347    0.08626
 61 Ti    0.00000   -0.02086   -0.15863
 62 Ti   -0.00000    0.03548   -0.09504
 63 O     0.01797   -0.01206    0.03381
 64 O    -0.01797   -0.01206    0.03381
 65 O     0.00000   -0.06014    0.24130
 66 O     0.00000   -0.08256    0.06325
 67 Ti   -0.00000    0.07519   -0.04806
 68 Ti   -0.00000    0.87623   -0.25816
 69 O    -0.35882   -0.63885    0.39989
 70 O     0.35882   -0.63885    0.39989
 71 O     0.00000   -0.23372   -0.01077
 72 N     0.00000   -1.10109    0.98340
 73 N    -0.00000    0.47129   -0.98082
 74 O    -0.00000    2.73860   -4.26571

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          OTi   N   TiO           
            O     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    2.154851   24.438819    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.318159   23.691665    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.025592   23.815717    ( 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  03:41:25  -3.22   +inf  -610.926309    3      1      
iter:   2  03:43:22  -3.84  -3.87  -610.937639    3      1      
iter:   3  03:45:18  -4.17  -3.81  -610.932277    3      1      
iter:   4  03:47:14  -4.37  -4.05  -610.931878    2      1      
iter:   5  03:49:12  -4.36  -4.13  -610.931416    2      1      
iter:   6  03:51:08  -4.43  -4.40  -610.930357    2      1      
iter:   7  03:53:03  -5.01  -4.42  -610.931151    2      1      
iter:   8  03:54:57  -5.17  -4.60  -610.931045    2      1      
iter:   9  03:56:51  -5.34  -4.67  -610.931450    2      1      
iter:  10  03:58:52  -5.66  -4.79  -610.931011    2      1      
iter:  11  04:00:52  -5.94  -4.89  -610.931001    2      1      
iter:  12  04:02:53  -6.15  -4.93  -610.931052    2      1      
iter:  13  04:04:53  -6.37  -5.09  -610.931402    2      1      
iter:  14  04:06:50  -6.64  -5.16  -610.931181    2      1      
iter:  15  04:08:54  -6.95  -5.25  -610.931218    2      1      
iter:  16  04:10:50  -7.02  -5.33  -610.931239    2      1      
iter:  17  04:12:43  -7.26  -5.43  -610.931234    2      1      
iter:  18  04:14:25  -7.38  -5.70  -610.931170    2      1      
iter:  19  04:16:08  -7.79  -5.75  -610.931198    2      1      

Converged after 19 iterations.

Dipole moment: (-53.288575, -25.090403, -0.422867) |e|*Ang

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

Kinetic:       +654.640643
Potential:     -807.932338
External:        +0.000000
XC:            -488.577461
Entropy (-ST):   -0.405117
Local:          +31.140517
--------------------------
Free energy:   -611.133756
Extrapolated:  -610.931198

Fermi level: -7.09105

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.40587    0.21308
  0   296     -7.32785    0.20319
  0   297     -6.99527    0.06162
  0   298     -6.93851    0.03970

  1   295     -7.37557    0.42003
  1   296     -7.37056    0.41885
  1   297     -7.00710    0.13406
  1   298     -6.96102    0.09516



Forces in eV/Ang:
  0 O    -0.00000    0.00431    2.13411
  1 Ti    0.00000   -0.04358   -3.34107
  2 Ti    0.00000   -0.00277    3.08698
  3 O    -2.41624    0.00194   -0.97734
  4 O     2.41624    0.00194   -0.97734
  5 O     0.00000   -0.00409    1.15258
  6 O    -0.00000    0.00516   -1.68744
  7 Ti    0.00000   -0.00253    2.07957
  8 Ti   -0.00000    0.02727   -0.95041
  9 O    -0.77470    0.06536    0.06388
 10 O     0.77470    0.06536    0.06388
 11 O     0.00000   -0.01300   -1.03437
 12 O    -0.00000    0.00881    0.04419
 13 Ti   -0.00000    0.02535   -0.10753
 14 Ti    0.00000   -0.02305   -0.07589
 15 O     0.01308   -0.00679    0.03254
 16 O    -0.01308   -0.00679    0.03254
 17 O    -0.00000    0.23909   -0.24921
 18 O    -0.00000    0.01825    0.08207
 19 Ti   -0.00000    0.24822    0.07198
 20 Ir    0.00000   -0.96408    0.38194
 21 O    -0.11808   -0.06470   -0.04512
 22 O     0.11808   -0.06470   -0.04512
 23 O    -0.00000    0.10667   -0.18931
 24 O     0.00000   -0.00919    2.12336
 25 Ti   -0.00000    0.02272   -3.35028
 26 Ti   -0.00000    0.00308    3.08458
 27 O    -2.41385   -0.00048   -0.97580
 28 O     2.41385   -0.00048   -0.97580
 29 O     0.00000   -0.01562    1.05851
 30 O     0.00000   -0.00648   -1.68508
 31 Ti   -0.00000    0.02431    2.10781
 32 Ti   -0.00000    0.09411   -1.14468
 33 O    -0.83218   -0.04390    0.10533
 34 O     0.83218   -0.04390    0.10533
 35 O     0.00000   -0.02119   -1.01382
 36 O     0.00000   -0.00591    0.07349
 37 Ti    0.00000   -0.08833   -0.04050
 38 Ti    0.00000   -0.00307   -0.08964
 39 O     0.00131    0.01968    0.01927
 40 O    -0.00131    0.01968    0.01927
 41 O    -0.00000    0.03251    0.19212
 42 O    -0.00000    0.06947    0.12768
 43 Ti    0.00000   -0.30278    0.09896
 44 Ti    0.00000   -1.82102    3.22765
 45 O    -0.47615    0.50689    0.18066
 46 O     0.47615    0.50689    0.18066
 47 O    -0.00000    0.14314    0.04809
 48 O    -0.00000    0.00407    2.11988
 49 Ti   -0.00000    0.02171   -3.30613
 50 Ti   -0.00000    0.00006    3.08710
 51 O    -2.41748   -0.00157   -0.97738
 52 O     2.41748   -0.00157   -0.97738
 53 O    -0.00000    0.01582    0.99166
 54 O    -0.00000    0.00274   -1.68387
 55 Ti    0.00000   -0.01902    2.10149
 56 Ti    0.00000   -0.12915   -1.03472
 57 O    -0.79575   -0.03714    0.06560
 58 O     0.79575   -0.03714    0.06560
 59 O    -0.00000    0.05060   -0.99938
 60 O    -0.00000    0.00443    0.08569
 61 Ti    0.00000   -0.02051   -0.15586
 62 Ti   -0.00000    0.03469   -0.09339
 63 O     0.01792   -0.01200    0.03329
 64 O    -0.01792   -0.01200    0.03329
 65 O     0.00000   -0.05892    0.23747
 66 O     0.00000   -0.08112    0.06112
 67 Ti   -0.00000    0.07403   -0.04520
 68 Ti   -0.00000    0.86021   -0.25139
 69 O    -0.35468   -0.62891    0.39426
 70 O     0.35468   -0.62891    0.39426
 71 O     0.00000   -0.22991   -0.01146
 72 N     0.00000   -1.11252    1.00624
 73 N    -0.00000    0.45232   -1.00605
 74 O    -0.00000    2.69321   -4.28772

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.155133   24.450378    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.310455   23.714918    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.029778   23.807711    ( 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  04:20:38  -2.72   +inf  -610.967241    3      1      
iter:   2  04:22:38  -3.38  -3.46  -610.956442    3      1      
iter:   3  04:24:37  -3.72  -3.68  -610.969704    3      1      
iter:   4  04:26:36  -3.95  -3.66  -610.961945    3      1      
iter:   5  04:28:33  -4.09  -3.88  -610.960482    2      1      
iter:   6  04:30:29  -4.03  -4.01  -610.961925    3      1      
iter:   7  04:32:25  -4.39  -4.15  -610.961057    2      1      
iter:   8  04:34:21  -4.56  -4.39  -610.961326    2      1      
iter:   9  04:36:15  -4.95  -4.50  -610.960846    2      1      
iter:  10  04:38:09  -5.18  -4.59  -610.961162    2      1      
iter:  11  04:40:03  -5.40  -4.69  -610.960939    2      1      
iter:  12  04:42:03  -5.82  -4.73  -610.961247    2      1      
iter:  13  04:44:05  -5.94  -4.86  -610.961241    2      1      
iter:  14  04:46:05  -6.13  -4.97  -610.961380    2      1      
iter:  15  04:48:06  -6.20  -4.98  -610.961114    2      1      
iter:  16  04:50:04  -6.77  -5.22  -610.961187    2      1      
iter:  17  04:52:00  -6.99  -5.29  -610.961159    2      1      
iter:  18  04:53:57  -7.14  -5.41  -610.961146    2      1      
iter:  19  04:55:53  -7.18  -5.55  -610.961082    2      1      
iter:  20  04:57:42  -7.48  -5.58  -610.961195    2      1      

Converged after 20 iterations.

Dipole moment: (-53.288551, -25.099373, -0.424210) |e|*Ang

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

Kinetic:       +655.122127
Potential:     -808.364945
External:        +0.000000
XC:            -488.653766
Entropy (-ST):   -0.405671
Local:          +31.138224
--------------------------
Free energy:   -611.164030
Extrapolated:  -610.961195

Fermi level: -7.09233

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.40624    0.21299
  0   296     -7.32909    0.20318
  0   297     -6.99675    0.06172
  0   298     -6.93976    0.03969

  1   295     -7.37663    0.41998
  1   296     -7.37184    0.41885
  1   297     -7.00849    0.13416
  1   298     -6.96245    0.09527



Forces in eV/Ang:
  0 O    -0.00000    0.00431    2.13411
  1 Ti    0.00000   -0.04371   -3.34072
  2 Ti    0.00000   -0.00276    3.08728
  3 O    -2.41611    0.00194   -0.97731
  4 O     2.41611    0.00194   -0.97731
  5 O     0.00000   -0.00406    1.15266
  6 O    -0.00000    0.00515   -1.68801
  7 Ti    0.00000   -0.00261    2.08045
  8 Ti   -0.00000    0.02730   -0.95079
  9 O    -0.77493    0.06552    0.06381
 10 O     0.77493    0.06552    0.06381
 11 O     0.00000   -0.01299   -1.03539
 12 O    -0.00000    0.00921    0.04787
 13 Ti   -0.00000    0.01489   -0.10778
 14 Ti    0.00000   -0.02326   -0.07281
 15 O     0.01423   -0.00593    0.03192
 16 O    -0.01423   -0.00593    0.03192
 17 O    -0.00000    0.23101   -0.22726
 18 O    -0.00000    0.01728    0.07837
 19 Ti   -0.00000    0.24372    0.07680
 20 Ir    0.00000   -0.93669    0.29998
 21 O    -0.12280   -0.04750   -0.03483
 22 O     0.12280   -0.04750   -0.03483
 23 O    -0.00000    0.10545   -0.18899
 24 O     0.00000   -0.00921    2.12333
 25 Ti   -0.00000    0.02283   -3.34997
 26 Ti   -0.00000    0.00308    3.08487
 27 O    -2.41371   -0.00048   -0.97577
 28 O     2.41371   -0.00048   -0.97577
 29 O     0.00000   -0.01568    1.05824
 30 O     0.00000   -0.00649   -1.68565
 31 Ti   -0.00000    0.02439    2.10870
 32 Ti   -0.00000    0.09414   -1.14397
 33 O    -0.83241   -0.04403    0.10523
 34 O     0.83241   -0.04403    0.10523
 35 O     0.00000   -0.02128   -1.01504
 36 O     0.00000   -0.00790    0.07372
 37 Ti    0.00000   -0.07704   -0.04364
 38 Ti    0.00000   -0.00178   -0.08533
 39 O     0.00268    0.01887    0.01881
 40 O    -0.00268    0.01887    0.01881
 41 O    -0.00000    0.02930    0.18660
 42 O    -0.00000    0.06696    0.12298
 43 Ti    0.00000   -0.29742    0.10412
 44 Ti    0.00000   -1.80668    3.22037
 45 O    -0.47381    0.47166    0.18176
 46 O     0.47381    0.47166    0.18176
 47 O    -0.00000    0.13782    0.04578
 48 O    -0.00000    0.00408    2.11984
 49 Ti   -0.00000    0.02172   -3.30566
 50 Ti   -0.00000    0.00006    3.08739
 51 O    -2.41735   -0.00157   -0.97736
 52 O     2.41735   -0.00157   -0.97736
 53 O    -0.00000    0.01588    0.99131
 54 O    -0.00000    0.00275   -1.68444
 55 Ti    0.00000   -0.01901    2.10243
 56 Ti    0.00000   -0.12923   -1.03396
 57 O    -0.79601   -0.03715    0.06553
 58 O     0.79601   -0.03715    0.06553
 59 O    -0.00000    0.05065   -1.00060
 60 O    -0.00000    0.00615    0.08496
 61 Ti    0.00000   -0.01948   -0.14971
 62 Ti   -0.00000    0.03345   -0.08937
 63 O     0.01773   -0.01208    0.03258
 64 O    -0.01773   -0.01208    0.03258
 65 O     0.00000   -0.05649    0.22979
 66 O     0.00000   -0.07826    0.05710
 67 Ti   -0.00000    0.07355   -0.04205
 68 Ti   -0.00000    0.82919   -0.23901
 69 O    -0.34352   -0.60641    0.38501
 70 O     0.34352   -0.60641    0.38501
 71 O     0.00000   -0.22221   -0.01203
 72 N     0.00000   -1.11004    1.09209
 73 N    -0.00000    0.44123   -1.04787
 74 O    -0.00000    2.65512   -4.26687

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.156343   24.469244    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.304229   23.746270    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.041711   23.801571    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:02:01  -2.47   +inf  -611.008024    3      1      
iter:   2  05:04:01  -3.16  -3.45  -611.002696    3      1      
iter:   3  05:06:01  -3.50  -3.63  -611.010975    3      1      
iter:   4  05:08:00  -3.73  -3.64  -611.005099    3      1      
iter:   5  05:10:01  -3.90  -3.74  -611.004389    3      1      
iter:   6  05:12:01  -3.76  -3.89  -611.004301    3      1      
iter:   7  05:14:01  -4.31  -4.06  -611.004344    2      1      
iter:   8  05:15:59  -4.45  -4.17  -611.004029    2      1      
iter:   9  05:17:56  -4.68  -4.37  -611.004965    2      1      
iter:  10  05:19:53  -4.94  -4.44  -611.003433    2      1      
iter:  11  05:21:49  -5.19  -4.48  -611.004608    2      1      
iter:  12  05:23:45  -5.39  -4.62  -611.004232    2      1      
iter:  13  05:25:40  -5.78  -4.81  -611.004217    2      1      
iter:  14  05:27:36  -5.97  -4.85  -611.004278    2      1      
iter:  15  05:29:33  -6.12  -4.89  -611.004480    2      1      
iter:  16  05:31:32  -6.42  -4.96  -611.004340    2      1      
iter:  17  05:33:32  -6.66  -5.00  -611.004317    2      1      
iter:  18  05:35:31  -6.41  -5.02  -611.004210    2      1      
iter:  19  05:37:30  -6.76  -5.16  -611.004291    2      1      
iter:  20  05:39:32  -7.27  -5.21  -611.004266    2      1      
iter:  21  05:41:40  -6.35  -5.32  -611.004334    2      1      
iter:  22  05:43:45  -6.94  -5.38  -611.004279    2      1      
iter:  23  05:45:48  -6.67  -5.62  -611.004319    2      1      
iter:  24  05:47:47  -7.87  -5.62  -611.004273    2      1      

Converged after 24 iterations.

Dipole moment: (-53.288513, -25.111548, -0.426321) |e|*Ang

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

Kinetic:       +655.665357
Potential:     -808.869925
External:        +0.000000
XC:            -488.731330
Entropy (-ST):   -0.406996
Local:          +31.135123
--------------------------
Free energy:   -611.207771
Extrapolated:  -611.004273

Fermi level: -7.09458

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.40732    0.21289
  0   296     -7.33098    0.20312
  0   297     -6.99920    0.06181
  0   298     -6.94237    0.03981

  1   295     -7.37835    0.41986
  1   296     -7.37375    0.41877
  1   297     -7.01092    0.13433
  1   298     -6.96530    0.09572



Forces in eV/Ang:
  0 O    -0.00000    0.00432    2.13386
  1 Ti    0.00000   -0.04389   -3.34063
  2 Ti    0.00000   -0.00276    3.08750
  3 O    -2.41581    0.00194   -0.97751
  4 O     2.41581    0.00194   -0.97751
  5 O     0.00000   -0.00402    1.15262
  6 O    -0.00000    0.00515   -1.68869
  7 Ti    0.00000   -0.00272    2.08121
  8 Ti   -0.00000    0.02730   -0.95191
  9 O    -0.77523    0.06575    0.06363
 10 O     0.77523    0.06575    0.06363
 11 O     0.00000   -0.01299   -1.03665
 12 O    -0.00000    0.00975    0.05292
 13 Ti   -0.00000    0.00100   -0.10822
 14 Ti    0.00000   -0.02349   -0.06927
 15 O     0.01569   -0.00491    0.03104
 16 O    -0.01569   -0.00491    0.03104
 17 O    -0.00000    0.22020   -0.19706
 18 O    -0.00000    0.01614    0.07380
 19 Ti   -0.00000    0.23706    0.08201
 20 Ir    0.00000   -0.89801    0.19197
 21 O    -0.12887   -0.02622   -0.01951
 22 O     0.12887   -0.02622   -0.01951
 23 O    -0.00000    0.10405   -0.18856
 24 O     0.00000   -0.00924    2.12300
 25 Ti   -0.00000    0.02299   -3.34994
 26 Ti   -0.00000    0.00308    3.08508
 27 O    -2.41341   -0.00049   -0.97597
 28 O     2.41341   -0.00049   -0.97597
 29 O     0.00000   -0.01576    1.05769
 30 O     0.00000   -0.00650   -1.68632
 31 Ti   -0.00000    0.02451    2.10945
 32 Ti   -0.00000    0.09420   -1.14362
 33 O    -0.83269   -0.04420    0.10501
 34 O     0.83269   -0.04420    0.10501
 35 O     0.00000   -0.02137   -1.01666
 36 O     0.00000   -0.01045    0.07441
 37 Ti    0.00000   -0.06233   -0.04858
 38 Ti    0.00000   -0.00015   -0.07992
 39 O     0.00438    0.01787    0.01808
 40 O    -0.00438    0.01787    0.01808
 41 O    -0.00000    0.02511    0.17951
 42 O    -0.00000    0.06366    0.11679
 43 Ti    0.00000   -0.28985    0.10973
 44 Ti    0.00000   -1.76447    3.23208
 45 O    -0.47048    0.43255    0.18795
 46 O     0.47048    0.43255    0.18795
 47 O    -0.00000    0.13103    0.04139
 48 O    -0.00000    0.00412    2.11951
 49 Ti   -0.00000    0.02173   -3.30544
 50 Ti   -0.00000    0.00006    3.08759
 51 O    -2.41707   -0.00157   -0.97757
 52 O     2.41707   -0.00157   -0.97757
 53 O    -0.00000    0.01596    0.99063
 54 O    -0.00000    0.00277   -1.68509
 55 Ti    0.00000   -0.01899    2.10332
 56 Ti    0.00000   -0.12934   -1.03352
 57 O    -0.79635   -0.03715    0.06536
 58 O     0.79635   -0.03715    0.06536
 59 O    -0.00000    0.05070   -1.00221
 60 O    -0.00000    0.00847    0.08405
 61 Ti    0.00000   -0.01804   -0.14236
 62 Ti   -0.00000    0.03181   -0.08461
 63 O     0.01749   -0.01211    0.03157
 64 O    -0.01749   -0.01211    0.03157
 65 O     0.00000   -0.05337    0.21998
 66 O     0.00000   -0.07451    0.05219
 67 Ti   -0.00000    0.07223   -0.03774
 68 Ti   -0.00000    0.78979   -0.22302
 69 O    -0.33120   -0.57960    0.37101
 70 O     0.33120   -0.57960    0.37101
 71 O     0.00000   -0.21230   -0.01397
 72 N     0.00000   -0.96993    1.25654
 73 N    -0.00000    0.25923   -1.09236
 74 O    -0.00000    2.64589   -4.27848

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.152217   24.496751    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.296655   23.780791    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.056352   23.796215    ( 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  05:52:19  -2.34   +inf  -611.071144    3      1      
iter:   2  05:54:15  -3.10  -3.42  -611.063660    3      1      
iter:   3  05:56:16  -3.47  -3.55  -611.074406    3      1      
iter:   4  05:58:27  -3.71  -3.54  -611.067437    3      1      
iter:   5  06:00:37  -3.83  -3.66  -611.064671    3      1      
iter:   6  06:02:47  -3.65  -3.84  -611.064969    3      1      
iter:   7  06:04:57  -4.27  -4.00  -611.064897    2      1      
iter:   8  06:07:07  -4.38  -4.11  -611.065194    2      1      
iter:   9  06:09:17  -4.69  -4.29  -611.064071    2      1      
iter:  10  06:11:20  -4.92  -4.36  -611.065570    2      1      
iter:  11  06:13:27  -5.12  -4.46  -611.064649    2      1      
iter:  12  06:15:30  -5.38  -4.47  -611.064784    2      1      
iter:  13  06:17:37  -5.35  -4.51  -611.065096    2      1      
iter:  14  06:19:31  -5.60  -4.54  -611.065224    2      1      
iter:  15  06:21:26  -5.97  -4.66  -611.065061    2      1      
iter:  16  06:23:18  -6.34  -4.92  -611.065005    2      1      
iter:  17  06:25:01  -6.39  -5.14  -611.065233    2      1      
iter:  18  06:26:44  -6.32  -5.00  -611.064738    2      1      
iter:  19  06:28:27  -6.72  -5.14  -611.065237    2      1      
iter:  20  06:30:10  -6.67  -5.26  -611.065047    2      1      
iter:  21  06:31:52  -7.11  -5.50  -611.065035    2      1      
iter:  22  06:33:36  -7.33  -5.58  -611.065012    2      1      
iter:  23  06:35:35  -7.45  -5.69  -611.065001    2      1      

Converged after 23 iterations.

Dipole moment: (-53.288479, -25.128779, -0.429705) |e|*Ang

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

Kinetic:       +656.017361
Potential:     -809.236928
External:        +0.000000
XC:            -488.769306
Entropy (-ST):   -0.407965
Local:          +31.127854
--------------------------
Free energy:   -611.268984
Extrapolated:  -611.065001

Fermi level: -7.09783

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.40932    0.21278
  0   296     -7.33409    0.20310
  0   297     -7.00258    0.06186
  0   298     -6.94591    0.03991

  1   295     -7.38123    0.41977
  1   296     -7.37690    0.41874
  1   297     -7.01414    0.13431
  1   298     -6.96917    0.09619



Forces in eV/Ang:
  0 O    -0.00000    0.00433    2.13382
  1 Ti    0.00000   -0.04411   -3.34047
  2 Ti    0.00000   -0.00276    3.08777
  3 O    -2.41558    0.00195   -0.97757
  4 O     2.41558    0.00195   -0.97757
  5 O     0.00000   -0.00397    1.15285
  6 O    -0.00000    0.00515   -1.68942
  7 Ti    0.00000   -0.00292    2.08235
  8 Ti   -0.00000    0.02729   -0.95288
  9 O    -0.77556    0.06601    0.06353
 10 O     0.77556    0.06601    0.06353
 11 O     0.00000   -0.01297   -1.03810
 12 O    -0.00000    0.01064    0.05897
 13 Ti    0.00000   -0.01429   -0.10793
 14 Ti    0.00000   -0.02401   -0.06518
 15 O     0.01713   -0.00376    0.02999
 16 O    -0.01713   -0.00376    0.02999
 17 O    -0.00000    0.20629   -0.16031
 18 O    -0.00000    0.01496    0.06879
 19 Ti   -0.00000    0.22912    0.08754
 20 Ir    0.00000   -0.84791    0.06714
 21 O    -0.13430   -0.00442   -0.00335
 22 O     0.13430   -0.00442   -0.00335
 23 O    -0.00000    0.10291   -0.18761
 24 O     0.00000   -0.00928    2.12290
 25 Ti   -0.00000    0.02316   -3.34986
 26 Ti   -0.00000    0.00309    3.08535
 27 O    -2.41319   -0.00049   -0.97604
 28 O     2.41319   -0.00049   -0.97604
 29 O     0.00000   -0.01587    1.05741
 30 O     0.00000   -0.00652   -1.68705
 31 Ti   -0.00000    0.02468    2.11059
 32 Ti   -0.00000    0.09433   -1.14311
 33 O    -0.83302   -0.04438    0.10488
 34 O     0.83302   -0.04438    0.10488
 35 O     0.00000   -0.02148   -1.01848
 36 O     0.00000   -0.01342    0.07587
 37 Ti    0.00000   -0.04656   -0.05481
 38 Ti   -0.00000    0.00169   -0.07379
 39 O     0.00633    0.01686    0.01723
 40 O    -0.00633    0.01686    0.01723
 41 O    -0.00000    0.01999    0.17285
 42 O    -0.00000    0.05994    0.10994
 43 Ti    0.00000   -0.28093    0.11709
 44 Ti    0.00000   -1.71358    3.26253
 45 O    -0.46709    0.39027    0.19638
 46 O     0.46709    0.39027    0.19638
 47 O    -0.00000    0.12316    0.03638
 48 O    -0.00000    0.00415    2.11938
 49 Ti   -0.00000    0.02177   -3.30511
 50 Ti   -0.00000    0.00005    3.08786
 51 O    -2.41686   -0.00157   -0.97763
 52 O     2.41686   -0.00157   -0.97763
 53 O    -0.00000    0.01605    0.99011
 54 O    -0.00000    0.00278   -1.68581
 55 Ti    0.00000   -0.01896    2.10462
 56 Ti    0.00000   -0.12950   -1.03259
 57 O    -0.79674   -0.03721    0.06527
 58 O     0.79674   -0.03721    0.06527
 59 O    -0.00000    0.05073   -1.00410
 60 O    -0.00000    0.01081    0.08303
 61 Ti    0.00000   -0.01565   -0.13422
 62 Ti   -0.00000    0.03027   -0.07876
 63 O     0.01737   -0.01229    0.03047
 64 O    -0.01737   -0.01229    0.03047
 65 O     0.00000   -0.05028    0.20881
 66 O     0.00000   -0.07052    0.04648
 67 Ti   -0.00000    0.07044   -0.03224
 68 Ti   -0.00000    0.74635   -0.20512
 69 O    -0.31786   -0.55056    0.35492
 70 O     0.31786   -0.55056    0.35492
 71 O     0.00000   -0.20110   -0.01557
 72 N     0.00000   -0.93924    1.21304
 73 N    -0.00000    0.22439   -1.09558
 74 O    -0.00000    2.55831   -4.27404

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.151838   24.510437    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.299051   23.792592    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.058950   23.795359    ( 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  06:49:00  -3.14   +inf  -611.079542    3      1      
iter:   2  06:50:55  -3.89  -4.14  -611.080597    2      1      
iter:   3  06:52:59  -4.24  -4.12  -611.081102    2      1      
iter:   4  06:55:04  -4.45  -4.07  -611.078562    2      1      
iter:   5  06:57:08  -4.48  -4.27  -611.080616    2      1      
iter:   6  06:59:14  -5.13  -4.40  -611.079116    2      1      
iter:   7  07:01:19  -5.32  -4.48  -611.079481    2      1      
iter:   8  07:03:25  -5.26  -4.67  -611.079716    2      1      
iter:   9  07:05:25  -5.73  -4.84  -611.079719    2      1      
iter:  10  07:07:25  -5.92  -4.93  -611.079617    2      1      
iter:  11  07:09:25  -6.24  -4.94  -611.079884    2      1      
iter:  12  07:11:26  -6.48  -5.06  -611.079616    2      1      
iter:  13  07:13:26  -6.60  -5.20  -611.079791    2      1      
iter:  14  07:15:26  -6.78  -5.21  -611.079588    2      1      
iter:  15  07:17:18  -6.94  -5.37  -611.079588    2      1      
iter:  16  07:19:05  -7.17  -5.44  -611.079623    2      1      
iter:  17  07:21:05  -7.40  -5.53  -611.079722    2      1      

Converged after 17 iterations.

Dipole moment: (-53.288468, -25.129428, -0.430180) |e|*Ang

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

Kinetic:       +656.111415
Potential:     -809.333708
External:        +0.000000
XC:            -488.780515
Entropy (-ST):   -0.408076
Local:          +31.127124
--------------------------
Free energy:   -611.283760
Extrapolated:  -611.079722

Fermi level: -7.09816

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.40954    0.21277
  0   296     -7.33455    0.20312
  0   297     -7.00274    0.06178
  0   298     -6.94649    0.03999

  1   295     -7.38163    0.41979
  1   296     -7.37737    0.41878
  1   297     -7.01427    0.13412
  1   298     -6.96981    0.09642



Forces in eV/Ang:
  0 O    -0.00000    0.00433    2.13411
  1 Ti    0.00000   -0.04418   -3.34030
  2 Ti    0.00000   -0.00276    3.08788
  3 O    -2.41564    0.00195   -0.97748
  4 O     2.41564    0.00195   -0.97748
  5 O     0.00000   -0.00395    1.15329
  6 O    -0.00000    0.00515   -1.68948
  7 Ti    0.00000   -0.00299    2.08251
  8 Ti   -0.00000    0.02730   -0.95349
  9 O    -0.77566    0.06608    0.06360
 10 O     0.77566    0.06608    0.06360
 11 O     0.00000   -0.01295   -1.03838
 12 O    -0.00000    0.01096    0.06104
 13 Ti    0.00000   -0.01817   -0.10815
 14 Ti    0.00000   -0.02415   -0.06457
 15 O     0.01742   -0.00347    0.02976
 16 O    -0.01742   -0.00347    0.02976
 17 O    -0.00000    0.20104   -0.14823
 18 O    -0.00000    0.01486    0.06781
 19 Ti   -0.00000    0.22750    0.08940
 20 Ir    0.00000   -0.82893    0.03505
 21 O    -0.13653    0.00101    0.00318
 22 O     0.13653    0.00101    0.00318
 23 O    -0.00000    0.10247   -0.18733
 24 O     0.00000   -0.00929    2.12318
 25 Ti   -0.00000    0.02321   -3.34971
 26 Ti   -0.00000    0.00310    3.08548
 27 O    -2.41324   -0.00050   -0.97594
 28 O     2.41324   -0.00050   -0.97594
 29 O     0.00000   -0.01589    1.05775
 30 O     0.00000   -0.00653   -1.68710
 31 Ti   -0.00000    0.02475    2.11076
 32 Ti   -0.00000    0.09438   -1.14333
 33 O    -0.83313   -0.04441    0.10496
 34 O     0.83313   -0.04441    0.10496
 35 O     0.00000   -0.02150   -1.01884
 36 O     0.00000   -0.01427    0.07672
 37 Ti    0.00000   -0.04249   -0.05709
 38 Ti   -0.00000    0.00204   -0.07280
 39 O     0.00682    0.01664    0.01708
 40 O    -0.00682    0.01664    0.01708
 41 O    -0.00000    0.01859    0.17163
 42 O    -0.00000    0.05901    0.10861
 43 Ti    0.00000   -0.27924    0.11855
 44 Ti    0.00000   -1.70500    3.27735
 45 O    -0.46646    0.38135    0.19714
 46 O     0.46646    0.38135    0.19714
 47 O    -0.00000    0.12191    0.03526
 48 O    -0.00000    0.00415    2.11966
 49 Ti   -0.00000    0.02178   -3.30488
 50 Ti   -0.00000    0.00004    3.08798
 51 O    -2.41691   -0.00157   -0.97753
 52 O     2.41691   -0.00157   -0.97753
 53 O    -0.00000    0.01607    0.99035
 54 O    -0.00000    0.00278   -1.68586
 55 Ti    0.00000   -0.01895    2.10483
 56 Ti    0.00000   -0.12956   -1.03264
 57 O    -0.79687   -0.03723    0.06536
 58 O     0.79687   -0.03723    0.06536
 59 O    -0.00000    0.05071   -1.00452
 60 O    -0.00000    0.01140    0.08303
 61 Ti    0.00000   -0.01495   -0.13291
 62 Ti   -0.00000    0.03001   -0.07774
 63 O     0.01741   -0.01240    0.03023
 64 O    -0.01741   -0.01240    0.03023
 65 O     0.00000   -0.04958    0.20652
 66 O     0.00000   -0.06968    0.04533
 67 Ti   -0.00000    0.07008   -0.03054
 68 Ti   -0.00000    0.73748   -0.20082
 69 O    -0.31508   -0.54458    0.35219
 70 O     0.31508   -0.54458    0.35219
 71 O     0.00000   -0.19875   -0.01543
 72 N     0.00000   -0.90498    1.24238
 73 N    -0.00000    0.09814   -1.15307
 74 O    -0.00000    2.54627   -4.27833

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.149027   24.527604    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.301424   23.801018    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.048285   23.790775    ( 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  07:37:31  -2.97   +inf  -611.071931    3      1      
iter:   2  07:39:36  -3.61  -3.46  -611.109620    2      1      
iter:   3  07:41:41  -4.00  -3.44  -611.089283    3      1      
iter:   4  07:43:44  -4.25  -3.86  -611.087043    3      1      
iter:   5  07:45:49  -4.25  -4.01  -611.090091    3      1      
iter:   6  07:47:49  -4.29  -3.97  -611.079461    3      1      
iter:   7  07:49:49  -4.72  -3.90  -611.092326    3      1      
iter:   8  07:51:50  -4.93  -3.91  -611.085723    3      1      
iter:   9  07:53:51  -5.22  -4.43  -611.085270    2      1      
iter:  10  07:56:00  -5.36  -4.60  -611.086082    2      1      
iter:  11  07:58:09  -5.59  -4.59  -611.085402    2      1      
iter:  12  08:00:18  -5.72  -4.82  -611.085275    2      1      
iter:  13  08:02:28  -6.01  -4.95  -611.085159    2      1      
iter:  14  08:04:38  -6.18  -5.04  -611.085366    2      1      
iter:  15  08:06:48  -6.36  -5.25  -611.085336    2      1      
iter:  16  08:08:57  -6.63  -5.23  -611.085378    2      1      
iter:  17  08:11:05  -6.87  -5.29  -611.085406    2      1      
iter:  18  08:13:07  -6.94  -5.43  -611.085447    2      1      
iter:  19  08:15:13  -7.26  -5.53  -611.085318    2      1      
iter:  20  08:17:18  -7.50  -5.64  -611.085342    2      1      

Converged after 20 iterations.

Dipole moment: (-53.288457, -25.124108, -0.429805) |e|*Ang

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

Kinetic:       +655.828213
Potential:     -809.108033
External:        +0.000000
XC:            -488.728315
Entropy (-ST):   -0.407354
Local:          +31.126469
--------------------------
Free energy:   -611.289019
Extrapolated:  -611.085342

Fermi level: -7.09788

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.40958    0.21280
  0   296     -7.33421    0.20311
  0   297     -7.00220    0.06167
  0   298     -6.94621    0.03999

  1   295     -7.38137    0.41979
  1   296     -7.37701    0.41876
  1   297     -7.01352    0.13368
  1   298     -6.96956    0.09644



Forces in eV/Ang:
  0 O    -0.00000    0.00434    2.13408
  1 Ti    0.00000   -0.04420   -3.34066
  2 Ti    0.00000   -0.00276    3.08761
  3 O    -2.41568    0.00195   -0.97755
  4 O     2.41568    0.00195   -0.97755
  5 O     0.00000   -0.00394    1.15371
  6 O    -0.00000    0.00516   -1.68920
  7 Ti    0.00000   -0.00304    2.08241
  8 Ti   -0.00000    0.02725   -0.95434
  9 O    -0.77571    0.06611    0.06371
 10 O     0.77571    0.06611    0.06371
 11 O     0.00000   -0.01291   -1.03810
 12 O    -0.00000    0.01116    0.06241
 13 Ti    0.00000   -0.01960   -0.10852
 14 Ti    0.00000   -0.02466   -0.06492
 15 O     0.01739   -0.00346    0.02971
 16 O    -0.01739   -0.00346    0.02971
 17 O    -0.00000    0.19458   -0.14168
 18 O    -0.00000    0.01490    0.06766
 19 Ti   -0.00000    0.22866    0.08999
 20 Ir    0.00000   -0.80466    0.03344
 21 O    -0.13790    0.00284    0.00607
 22 O     0.13790    0.00284    0.00607
 23 O    -0.00000    0.10296   -0.18985
 24 O     0.00000   -0.00930    2.12313
 25 Ti   -0.00000    0.02322   -3.35010
 26 Ti   -0.00000    0.00310    3.08520
 27 O    -2.41328   -0.00050   -0.97601
 28 O     2.41328   -0.00050   -0.97601
 29 O     0.00000   -0.01592    1.05812
 30 O     0.00000   -0.00654   -1.68683
 31 Ti   -0.00000    0.02473    2.11059
 32 Ti   -0.00000    0.09442   -1.14419
 33 O    -0.83317   -0.04441    0.10507
 34 O     0.83317   -0.04441    0.10507
 35 O     0.00000   -0.02152   -1.01854
 36 O     0.00000   -0.01483    0.07794
 37 Ti    0.00000   -0.04107   -0.05892
 38 Ti   -0.00000    0.00230   -0.07358
 39 O     0.00707    0.01676    0.01710
 40 O    -0.00707    0.01676    0.01710
 41 O    -0.00000    0.01791    0.17265
 42 O    -0.00000    0.05885    0.10879
 43 Ti    0.00000   -0.28103    0.12100
 44 Ti    0.00000   -1.74866    3.26730
 45 O    -0.46723    0.37296    0.18938
 46 O     0.46723    0.37296    0.18938
 47 O    -0.00000    0.12230    0.03566
 48 O    -0.00000    0.00416    2.11961
 49 Ti   -0.00000    0.02179   -3.30523
 50 Ti   -0.00000    0.00004    3.08770
 51 O    -2.41696   -0.00157   -0.97761
 52 O     2.41696   -0.00157   -0.97761
 53 O    -0.00000    0.01607    0.99066
 54 O    -0.00000    0.00278   -1.68559
 55 Ti    0.00000   -0.01888    2.10472
 56 Ti    0.00000   -0.12953   -1.03320
 57 O    -0.79692   -0.03727    0.06546
 58 O     0.79692   -0.03727    0.06546
 59 O    -0.00000    0.05068   -1.00433
 60 O    -0.00000    0.01146    0.08361
 61 Ti    0.00000   -0.01401   -0.13304
 62 Ti   -0.00000    0.03035   -0.07753
 63 O     0.01756   -0.01263    0.03027
 64 O    -0.01756   -0.01263    0.03027
 65 O     0.00000   -0.04966    0.20633
 66 O     0.00000   -0.06984    0.04490
 67 Ti   -0.00000    0.07136   -0.03150
 68 Ti   -0.00000    0.73774   -0.20219
 69 O    -0.31248   -0.54218    0.35490
 70 O     0.31248   -0.54218    0.35490
 71 O     0.00000   -0.19917   -0.01606
 72 N     0.00000   -1.01425    1.03329
 73 N    -0.00000    0.22060   -0.94185
 74 O    -0.00000    2.62297   -4.24915

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.142438   24.567058    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.301503   23.832062    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.041265   23.782236    ( 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  08:27:54  -2.27   +inf  -611.116939    3      1      
iter:   2  08:30:03  -3.06  -3.60  -611.130923    3      1      
iter:   3  08:32:12  -3.48  -3.57  -611.124704    3      1      
iter:   4  08:34:21  -3.76  -3.72  -611.125263    2      1      
iter:   5  08:36:30  -3.74  -3.73  -611.120059    2      1      
iter:   6  08:38:39  -3.50  -3.99  -611.120578    2      1      
iter:   7  08:40:49  -4.23  -4.01  -611.120787    2      1      
iter:   8  08:42:58  -3.75  -4.04  -611.122276    2      1      
iter:   9  08:45:03  -4.11  -3.87  -611.123612    3      1      
iter:  10  08:47:08  -4.64  -4.13  -611.120908    2      1      
iter:  11  08:49:12  -4.24  -4.22  -611.121450    2      1      
iter:  12  08:51:18  -3.99  -4.38  -611.122131    2      1      
iter:  13  08:53:23  -3.93  -4.39  -611.122369    2      1      
iter:  14  08:55:28  -4.89  -4.22  -611.121929    2      1      
iter:  15  08:57:29  -4.04  -4.48  -611.121730    2      1      
iter:  16  08:59:28  -5.00  -4.53  -611.121918    2      1      
iter:  17  09:01:28  -5.28  -4.79  -611.121641    2      1      
iter:  18  09:03:37  -6.19  -4.74  -611.122168    2      1      
iter:  19  09:05:48  -5.25  -4.81  -611.121685    2      1      
iter:  20  09:07:58  -6.01  -4.89  -611.121810    2      1      
iter:  21  09:10:08  -5.32  -5.05  -611.121858    2      1      
iter:  22  09:12:17  -5.55  -4.92  -611.121734    2      1      
iter:  23  09:14:25  -6.44  -5.24  -611.121645    2      1      
iter:  24  09:16:34  -6.74  -5.23  -611.121794    2      1      
iter:  25  09:18:39  -6.61  -5.48  -611.121714    2      1      
iter:  26  09:20:44  -6.78  -5.55  -611.121705    2      1      
iter:  27  09:22:42  -7.47  -5.49  -611.121731    2      1      

Converged after 27 iterations.

Dipole moment: (-53.288444, -25.126222, -0.429837) |e|*Ang

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

Kinetic:       +655.795310
Potential:     -809.133496
External:        +0.000000
XC:            -488.706583
Entropy (-ST):   -0.406952
Local:          +31.126514
--------------------------
Free energy:   -611.325207
Extrapolated:  -611.121731

Fermi level: -7.09785

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.40947    0.21279
  0   296     -7.33424    0.20312
  0   297     -7.00177    0.06149
  0   298     -6.94649    0.04009

  1   295     -7.38137    0.41980
  1   296     -7.37702    0.41877
  1   297     -7.01277    0.13301
  1   298     -6.97002    0.09682



Forces in eV/Ang:
  0 O    -0.00000    0.00435    2.13428
  1 Ti    0.00000   -0.04436   -3.34124
  2 Ti    0.00000   -0.00276    3.08760
  3 O    -2.41567    0.00196   -0.97751
  4 O     2.41567    0.00196   -0.97751
  5 O     0.00000   -0.00390    1.15432
  6 O    -0.00000    0.00518   -1.68933
  7 Ti    0.00000   -0.00323    2.08248
  8 Ti   -0.00000    0.02720   -0.95635
  9 O    -0.77601    0.06630    0.06373
 10 O     0.77601    0.06630    0.06373
 11 O     0.00000   -0.01285   -1.03859
 12 O    -0.00000    0.01193    0.06756
 13 Ti    0.00000   -0.02891   -0.10887
 14 Ti    0.00000   -0.02555   -0.06345
 15 O     0.01807   -0.00288    0.02914
 16 O    -0.01807   -0.00288    0.02914
 17 O    -0.00000    0.17841   -0.11626
 18 O    -0.00000    0.01454    0.06517
 19 Ti   -0.00000    0.22610    0.09396
 20 Ir    0.00000   -0.74519   -0.04295
 21 O    -0.14251    0.01565    0.01996
 22 O     0.14251    0.01565    0.01996
 23 O    -0.00000    0.10252   -0.19033
 24 O     0.00000   -0.00933    2.12329
 25 Ti   -0.00000    0.02333   -3.35077
 26 Ti   -0.00000    0.00311    3.08520
 27 O    -2.41327   -0.00050   -0.97598
 28 O     2.41327   -0.00050   -0.97598
 29 O     0.00000   -0.01600    1.05843
 30 O     0.00000   -0.00657   -1.68697
 31 Ti   -0.00000    0.02483    2.11059
 32 Ti   -0.00000    0.09456   -1.14546
 33 O    -0.83348   -0.04450    0.10509
 34 O     0.83348   -0.04450    0.10509
 35 O     0.00000   -0.02159   -1.01915
 36 O     0.00000   -0.01697    0.08039
 37 Ti    0.00000   -0.03122   -0.06484
 38 Ti   -0.00000    0.00352   -0.07179
 39 O     0.00844    0.01642    0.01681
 40 O    -0.00844    0.01642    0.01681
 41 O    -0.00000    0.01427    0.17099
 42 O    -0.00000    0.05671    0.10605
 43 Ti    0.00000   -0.27875    0.12696
 44 Ti    0.00000   -1.77666    3.26768
 45 O    -0.46596    0.34109    0.18230
 46 O     0.46596    0.34109    0.18230
 47 O    -0.00000    0.11936    0.03431
 48 O    -0.00000    0.00418    2.11975
 49 Ti   -0.00000    0.02185   -3.30572
 50 Ti   -0.00000    0.00004    3.08769
 51 O    -2.41696   -0.00157   -0.97757
 52 O     2.41696   -0.00157   -0.97757
 53 O    -0.00000    0.01612    0.99074
 54 O    -0.00000    0.00279   -1.68572
 55 Ti    0.00000   -0.01876    2.10488
 56 Ti    0.00000   -0.12962   -1.03378
 57 O    -0.79728   -0.03737    0.06552
 58 O     0.79728   -0.03737    0.06552
 59 O    -0.00000    0.05063   -1.00517
 60 O    -0.00000    0.01257    0.08378
 61 Ti    0.00000   -0.01163   -0.12961
 62 Ti   -0.00000    0.03005   -0.07451
 63 O     0.01778   -0.01308    0.02980
 64 O    -0.01778   -0.01308    0.02980
 65 O     0.00000   -0.04831    0.20095
 66 O     0.00000   -0.06812    0.04168
 67 Ti   -0.00000    0.07199   -0.03003
 68 Ti   -0.00000    0.71751   -0.19494
 69 O    -0.30283   -0.52526    0.35107
 70 O     0.30283   -0.52526    0.35107
 71 O     0.00000   -0.19402   -0.01577
 72 N     0.00000   -1.16537    0.75468
 73 N    -0.00000    0.38470   -0.71116
 74 O    -0.00000    2.62118   -4.22035

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.141190   24.584855    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.301399   23.851936    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.039299   23.777471    ( 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  09:27:24  -2.80   +inf  -611.148065    3      1      
iter:   2  09:29:29  -3.54  -3.52  -611.127294    3      1      
iter:   3  09:31:32  -3.95  -3.58  -611.143038    3      1      
iter:   4  09:33:33  -4.25  -3.78  -611.137591    2      1      
iter:   5  09:35:34  -4.45  -3.98  -611.136058    3      1      
iter:   6  09:37:34  -4.17  -4.13  -611.137469    3      1      
iter:   7  09:39:43  -4.94  -4.15  -611.136915    2      1      
iter:   8  09:41:51  -5.16  -4.25  -611.137147    2      1      
iter:   9  09:44:00  -5.20  -4.43  -611.136218    2      1      
iter:  10  09:46:09  -5.62  -4.59  -611.136549    2      1      
iter:  11  09:48:18  -5.41  -4.74  -611.136389    2      1      
iter:  12  09:50:28  -5.80  -4.77  -611.136977    2      1      
iter:  13  09:52:37  -5.95  -4.83  -611.136671    2      1      
iter:  14  09:54:46  -6.41  -5.02  -611.136455    2      1      
iter:  15  09:56:55  -6.34  -4.94  -611.136717    2      1      
iter:  16  09:58:59  -6.65  -5.11  -611.136799    2      1      
iter:  17  10:01:06  -7.09  -5.26  -611.136656    2      1      
iter:  18  10:03:12  -7.32  -5.45  -611.136774    2      1      
iter:  19  10:05:16  -7.38  -5.57  -611.136718    2      1      
iter:  20  10:07:21  -7.65  -5.76  -611.136715    1      1      

Converged after 20 iterations.

Dipole moment: (-53.288430, -25.127427, -0.430064) |e|*Ang

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

Kinetic:       +656.261134
Potential:     -809.538106
External:        +0.000000
XC:            -488.786839
Entropy (-ST):   -0.407151
Local:          +31.130671
--------------------------
Free energy:   -611.340291
Extrapolated:  -611.136715

Fermi level: -7.09805

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.40943    0.21277
  0   296     -7.33446    0.20312
  0   297     -7.00175    0.06140
  0   298     -6.94701    0.04020

  1   295     -7.38153    0.41979
  1   296     -7.37725    0.41877
  1   297     -7.01269    0.13275
  1   298     -6.97064    0.09714



Forces in eV/Ang:
  0 O    -0.00000    0.00436    2.13422
  1 Ti    0.00000   -0.04447   -3.34121
  2 Ti    0.00000   -0.00276    3.08767
  3 O    -2.41570    0.00196   -0.97749
  4 O     2.41570    0.00196   -0.97749
  5 O     0.00000   -0.00388    1.15482
  6 O    -0.00000    0.00518   -1.68945
  7 Ti    0.00000   -0.00332    2.08288
  8 Ti   -0.00000    0.02720   -0.95708
  9 O    -0.77615    0.06640    0.06383
 10 O     0.77615    0.06640    0.06383
 11 O     0.00000   -0.01283   -1.03887
 12 O    -0.00000    0.01230    0.07042
 13 Ti    0.00000   -0.03445   -0.10924
 14 Ti    0.00000   -0.02581   -0.06289
 15 O     0.01850   -0.00246    0.02878
 16 O    -0.01850   -0.00246    0.02878
 17 O    -0.00000    0.17020   -0.10298
 18 O    -0.00000    0.01431    0.06360
 19 Ti   -0.00000    0.22407    0.09706
 20 Ir    0.00000   -0.71478   -0.09735
 21 O    -0.14526    0.02410    0.02891
 22 O     0.14526    0.02410    0.02891
 23 O    -0.00000    0.10222   -0.18961
 24 O     0.00000   -0.00935    2.12321
 25 Ti   -0.00000    0.02341   -3.35077
 26 Ti   -0.00000    0.00311    3.08527
 27 O    -2.41329   -0.00050   -0.97595
 28 O     2.41329   -0.00050   -0.97595
 29 O     0.00000   -0.01604    1.05874
 30 O     0.00000   -0.00658   -1.68709
 31 Ti   -0.00000    0.02490    2.11098
 32 Ti   -0.00000    0.09462   -1.14564
 33 O    -0.83363   -0.04456    0.10518
 34 O     0.83363   -0.04456    0.10518
 35 O     0.00000   -0.02164   -1.01956
 36 O     0.00000   -0.01823    0.08140
 37 Ti    0.00000   -0.02506   -0.06792
 38 Ti   -0.00000    0.00414   -0.07075
 39 O     0.00913    0.01612    0.01657
 40 O    -0.00913    0.01612    0.01657
 41 O    -0.00000    0.01222    0.16891
 42 O    -0.00000    0.05536    0.10427
 43 Ti    0.00000   -0.27665    0.13029
 44 Ti    0.00000   -1.78276    3.26036
 45 O    -0.46433    0.32225    0.17956
 46 O     0.46433    0.32225    0.17956
 47 O    -0.00000    0.11714    0.03382
 48 O    -0.00000    0.00419    2.11966
 49 Ti   -0.00000    0.02187   -3.30561
 50 Ti    0.00000    0.00003    3.08776
 51 O    -2.41699   -0.00157   -0.97755
 52 O     2.41699   -0.00157   -0.97755
 53 O    -0.00000    0.01615    0.99096
 54 O    -0.00000    0.00279   -1.68583
 55 Ti    0.00000   -0.01873    2.10533
 56 Ti    0.00000   -0.12968   -1.03372
 57 O    -0.79745   -0.03740    0.06562
 58 O     0.79745   -0.03740    0.06562
 59 O    -0.00000    0.05063   -1.00567
 60 O    -0.00000    0.01338    0.08370
 61 Ti    0.00000   -0.01077   -0.12731
 62 Ti   -0.00000    0.02966   -0.07317
 63 O     0.01776   -0.01326    0.02943
 64 O    -0.01776   -0.01326    0.02943
 65 O     0.00000   -0.04727    0.19766
 66 O     0.00000   -0.06679    0.03980
 67 Ti   -0.00000    0.07208   -0.02842
 68 Ti   -0.00000    0.70329   -0.18959
 69 O    -0.29704   -0.51437    0.34831
 70 O     0.29704   -0.51437    0.34831
 71 O     0.00000   -0.19052   -0.01511
 72 N     0.00000   -0.99051    0.89748
 73 N    -0.00000    0.19565   -0.83969
 74 O    -0.00000    2.64035   -4.19242

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.145299   24.586548    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.301460   23.859666    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.040166   23.777343    ( 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  -3.59   +inf  -611.128868    2      1      
iter:   2  10:21:41  -4.15  -4.36  -611.131609    2      1      
iter:   3  10:23:51  -4.47  -4.33  -611.130215    2      1      
iter:   4  10:26:03  -4.71  -4.54  -611.130406    2      1      
iter:   5  10:28:13  -4.90  -4.55  -611.130091    2      1      
iter:   6  10:30:22  -4.59  -4.66  -611.130152    2      1      
iter:   7  10:32:31  -5.27  -4.73  -611.130158    2      1      
iter:   8  10:34:40  -4.61  -4.78  -611.130105    2      1      
iter:   9  10:36:49  -5.32  -4.44  -611.130264    2      1      
iter:  10  10:38:52  -5.30  -4.66  -611.130055    2      1      
iter:  11  10:40:57  -5.75  -4.74  -611.130287    2      1      
iter:  12  10:43:00  -5.28  -4.82  -611.130453    2      1      
iter:  13  10:45:05  -5.41  -5.07  -611.130485    2      1      
iter:  14  10:47:09  -6.15  -5.08  -611.130358    2      1      
iter:  15  10:49:13  -6.30  -5.26  -611.130351    2      1      
iter:  16  10:51:18  -7.00  -5.31  -611.130251    2      1      
iter:  17  10:53:08  -6.23  -5.40  -611.130349    2      1      
iter:  18  10:54:54  -7.07  -5.45  -611.130300    2      1      
iter:  19  10:56:40  -6.72  -5.57  -611.130289    2      1      
iter:  20  10:58:27  -6.80  -5.62  -611.130275    2      1      
iter:  21  11:00:25  -6.40  -5.83  -611.130309    2      1      
iter:  22  11:02:29  -6.96  -5.59  -611.130259    2      1      
iter:  23  11:04:33  -7.47  -5.93  -611.130287    2      1      

Converged after 23 iterations.

Dipole moment: (-53.288423, -25.125049, -0.431343) |e|*Ang

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

Kinetic:       +656.465002
Potential:     -809.705952
External:        +0.000000
XC:            -488.817869
Entropy (-ST):   -0.407567
Local:          +31.132316
--------------------------
Free energy:   -611.334070
Extrapolated:  -611.130287

Fermi level: -7.09919

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.41060    0.21277
  0   296     -7.33561    0.20312
  0   297     -7.00288    0.06139
  0   298     -6.94836    0.04027

  1   295     -7.38268    0.41979
  1   296     -7.37840    0.41878
  1   297     -7.01392    0.13283
  1   298     -6.97198    0.09729



Forces in eV/Ang:
  0 O    -0.00000    0.00436    2.13458
  1 Ti    0.00000   -0.04449   -3.34119
  2 Ti    0.00000   -0.00276    3.08773
  3 O    -2.41566    0.00196   -0.97743
  4 O     2.41566    0.00196   -0.97743
  5 O     0.00000   -0.00387    1.15484
  6 O    -0.00000    0.00518   -1.68941
  7 Ti    0.00000   -0.00330    2.08286
  8 Ti   -0.00000    0.02719   -0.95743
  9 O    -0.77619    0.06644    0.06384
 10 O     0.77619    0.06644    0.06384
 11 O     0.00000   -0.01284   -1.03883
 12 O    -0.00000    0.01223    0.07098
 13 Ti    0.00000   -0.03570   -0.10966
 14 Ti    0.00000   -0.02568   -0.06276
 15 O     0.01869   -0.00240    0.02875
 16 O    -0.01869   -0.00240    0.02875
 17 O    -0.00000    0.16922   -0.10238
 18 O    -0.00000    0.01418    0.06334
 19 Ti   -0.00000    0.22443    0.09760
 20 Ir    0.00000   -0.71087   -0.11135
 21 O    -0.14703    0.02754    0.03216
 22 O     0.14703    0.02754    0.03216
 23 O    -0.00000    0.10246   -0.19118
 24 O     0.00000   -0.00935    2.12356
 25 Ti   -0.00000    0.02343   -3.35076
 26 Ti   -0.00000    0.00311    3.08532
 27 O    -2.41325   -0.00051   -0.97589
 28 O     2.41325   -0.00051   -0.97589
 29 O     0.00000   -0.01605    1.05870
 30 O     0.00000   -0.00658   -1.68705
 31 Ti   -0.00000    0.02488    2.11097
 32 Ti   -0.00000    0.09458   -1.14579
 33 O    -0.83366   -0.04459    0.10517
 34 O     0.83366   -0.04459    0.10517
 35 O     0.00000   -0.02165   -1.01957
 36 O     0.00000   -0.01849    0.08149
 37 Ti    0.00000   -0.02354   -0.06817
 38 Ti   -0.00000    0.00418   -0.07035
 39 O     0.00922    0.01600    0.01651
 40 O    -0.00922    0.01600    0.01651
 41 O    -0.00000    0.01216    0.16809
 42 O    -0.00000    0.05531    0.10383
 43 Ti    0.00000   -0.27706    0.13080
 44 Ti    0.00000   -1.78046    3.25701
 45 O    -0.46526    0.31946    0.18136
 46 O     0.46526    0.31946    0.18136
 47 O    -0.00000    0.11689    0.03326
 48 O    -0.00000    0.00420    2.12000
 49 Ti   -0.00000    0.02187   -3.30559
 50 Ti   -0.00000    0.00003    3.08781
 51 O    -2.41695   -0.00157   -0.97749
 52 O     2.41695   -0.00157   -0.97749
 53 O    -0.00000    0.01617    0.99092
 54 O    -0.00000    0.00280   -1.68579
 55 Ti    0.00000   -0.01874    2.10531
 56 Ti    0.00000   -0.12967   -1.03396
 57 O    -0.79748   -0.03739    0.06561
 58 O     0.79748   -0.03739    0.06561
 59 O    -0.00000    0.05066   -1.00564
 60 O    -0.00000    0.01376    0.08383
 61 Ti    0.00000   -0.01106   -0.12687
 62 Ti   -0.00000    0.02945   -0.07309
 63 O     0.01774   -0.01317    0.02939
 64 O    -0.01774   -0.01317    0.02939
 65 O     0.00000   -0.04690    0.19748
 66 O     0.00000   -0.06660    0.03961
 67 Ti   -0.00000    0.07207   -0.02858
 68 Ti   -0.00000    0.70068   -0.18872
 69 O    -0.29688   -0.51333    0.34727
 70 O     0.29688   -0.51333    0.34727
 71 O     0.00000   -0.19036   -0.01667
 72 N     0.00000   -0.91460    0.98897
 73 N    -0.00000    0.09842   -0.91052
 74 O    -0.00000    2.64267   -4.19894

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.156156   24.606738    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.299495   23.895664    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.044633   23.775147    ( 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  11:09:24  -2.36   +inf  -611.111774    3      1      
iter:   2  11:11:34  -3.04  -3.37  -611.160365    3      1      
iter:   3  11:13:43  -3.41  -3.31  -611.137257    3      1      
iter:   4  11:15:52  -3.70  -3.62  -611.137022    2      1      
iter:   5  11:18:01  -3.86  -3.63  -611.131265    3      1      
iter:   6  11:20:06  -3.25  -3.78  -611.145633    3      1      
iter:   7  11:22:11  -3.08  -3.50  -611.141561    3      1      
iter:   8  11:24:16  -4.06  -3.56  -611.132862    3      1      
iter:   9  11:26:21  -2.81  -3.64  -611.129206    2      1      
iter:  10  11:28:25  -3.45  -3.76  -611.126872    2      1      
iter:  11  11:30:29  -3.55  -3.95  -611.129873    2      1      
iter:  12  11:32:30  -3.66  -4.11  -611.128868    2      1      
iter:  13  11:34:31  -4.65  -4.17  -611.129996    2      1      
iter:  14  11:36:31  -3.83  -4.25  -611.129429    2      1      
iter:  15  11:38:32  -4.71  -4.30  -611.130030    2      1      
iter:  16  11:40:41  -4.12  -4.36  -611.129246    2      1      
iter:  17  11:42:50  -4.91  -4.47  -611.129900    2      1      
iter:  18  11:44:59  -4.59  -4.65  -611.129336    2      1      
iter:  19  11:47:08  -5.88  -4.70  -611.129471    2      1      
iter:  20  11:49:17  -5.27  -4.80  -611.129292    2      1      
iter:  21  11:51:26  -5.34  -4.88  -611.129505    2      1      
iter:  22  11:53:35  -6.21  -4.82  -611.129409    2      1      
iter:  23  11:55:39  -5.70  -4.94  -611.129479    2      1      
iter:  24  11:57:38  -6.03  -5.13  -611.129240    2      1      
iter:  25  11:59:38  -6.63  -5.24  -611.129324    2      1      
iter:  26  12:01:39  -6.68  -5.44  -611.129319    2      1      
iter:  27  12:03:38  -7.01  -5.50  -611.129340    2      1      
iter:  28  12:05:38  -7.34  -5.59  -611.129356    2      1      
iter:  29  12:07:38  -7.37  -5.70  -611.129368    2      1      
iter:  30  12:09:24  -6.93  -5.78  -611.129316    2      1      
iter:  31  12:11:10  -7.77  -5.67  -611.129368    2      1      

Converged after 31 iterations.

Dipole moment: (-53.288416, -25.121244, -0.437194) |e|*Ang

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

Kinetic:       +656.715070
Potential:     -809.940088
External:        +0.000000
XC:            -488.829949
Entropy (-ST):   -0.408901
Local:          +31.130050
--------------------------
Free energy:   -611.333819
Extrapolated:  -611.129368

Fermi level: -7.10461

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.41588    0.21276
  0   296     -7.34099    0.20312
  0   297     -7.00826    0.06137
  0   298     -6.95446    0.04049

  1   295     -7.38805    0.41978
  1   296     -7.38379    0.41877
  1   297     -7.01949    0.13297
  1   298     -6.97813    0.09785



Forces in eV/Ang:
  0 O    -0.00000    0.00436    2.13479
  1 Ti    0.00000   -0.04462   -3.34158
  2 Ti    0.00000   -0.00276    3.08755
  3 O    -2.41558    0.00197   -0.97738
  4 O     2.41558    0.00197   -0.97738
  5 O     0.00000   -0.00384    1.15527
  6 O    -0.00000    0.00518   -1.68947
  7 Ti    0.00000   -0.00338    2.08294
  8 Ti   -0.00000    0.02721   -0.95881
  9 O    -0.77639    0.06657    0.06388
 10 O     0.77639    0.06657    0.06388
 11 O     0.00000   -0.01285   -1.03926
 12 O    -0.00000    0.01242    0.07450
 13 Ti    0.00000   -0.04289   -0.11073
 14 Ti    0.00000   -0.02561   -0.06111
 15 O     0.01960   -0.00193    0.02849
 16 O    -0.01960   -0.00193    0.02849
 17 O    -0.00000    0.16121   -0.09206
 18 O    -0.00000    0.01350    0.06084
 19 Ti   -0.00000    0.22290    0.10384
 20 Ir    0.00000   -0.68106   -0.19058
 21 O    -0.15338    0.04221    0.04690
 22 O     0.15338    0.04221    0.04690
 23 O    -0.00000    0.10249   -0.19436
 24 O     0.00000   -0.00937    2.12371
 25 Ti   -0.00000    0.02354   -3.35119
 26 Ti   -0.00000    0.00311    3.08514
 27 O    -2.41318   -0.00051   -0.97585
 28 O     2.41318   -0.00051   -0.97585
 29 O     0.00000   -0.01609    1.05883
 30 O     0.00000   -0.00659   -1.68709
 31 Ti   -0.00000    0.02499    2.11106
 32 Ti   -0.00000    0.09462   -1.14622
 33 O    -0.83385   -0.04469    0.10520
 34 O     0.83385   -0.04469    0.10520
 35 O     0.00000   -0.02168   -1.02021
 36 O     0.00000   -0.01990    0.08224
 37 Ti    0.00000   -0.01510   -0.07106
 38 Ti   -0.00000    0.00487   -0.06771
 39 O     0.01018    0.01545    0.01621
 40 O    -0.01018    0.01545    0.01621
 41 O    -0.00000    0.01034    0.16479
 42 O    -0.00000    0.05413    0.10069
 43 Ti    0.00000   -0.27612    0.13562
 44 Ti    0.00000   -1.76445    3.25143
 45 O    -0.46689    0.30106    0.18596
 46 O     0.46689    0.30106    0.18596
 47 O    -0.00000    0.11451    0.03142
 48 O    -0.00000    0.00422    2.12015
 49 Ti   -0.00000    0.02188   -3.30589
 50 Ti    0.00000    0.00003    3.08763
 51 O    -2.41689   -0.00157   -0.97745
 52 O     2.41689   -0.00157   -0.97745
 53 O    -0.00000    0.01623    0.99101
 54 O    -0.00000    0.00281   -1.68583
 55 Ti    0.00000   -0.01875    2.10549
 56 Ti    0.00000   -0.12979   -1.03440
 57 O    -0.79771   -0.03738    0.06566
 58 O     0.79771   -0.03738    0.06566
 59 O    -0.00000    0.05069   -1.00623
 60 O    -0.00000    0.01502    0.08381
 61 Ti    0.00000   -0.01109   -0.12383
 62 Ti   -0.00000    0.02849   -0.07121
 63 O     0.01778   -0.01306    0.02901
 64 O    -0.01778   -0.01306    0.02901
 65 O     0.00000   -0.04514    0.19463
 66 O     0.00000   -0.06495    0.03726
 67 Ti   -0.00000    0.07237   -0.02530
 68 Ti   -0.00000    0.68299   -0.18031
 69 O    -0.29316   -0.50318    0.34171
 70 O     0.29316   -0.50318    0.34171
 71 O     0.00000   -0.18709   -0.01885
 72 N     0.00000   -0.88916    1.07034
 73 N    -0.00000    0.02845   -0.84703
 74 O    -0.00000    2.62586   -4.20177

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.163204   24.632611    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.295666   23.935480    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.049931   23.771776    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:15:40  -2.28   +inf  -611.130761    3      1      
iter:   2  12:17:49  -3.00  -3.46  -611.165348    3      1      
iter:   3  12:19:59  -3.38  -3.39  -611.150364    3      1      
iter:   4  12:22:08  -3.62  -3.64  -611.152680    2      1      
iter:   5  12:24:16  -3.36  -3.58  -611.134234    3      1      
iter:   6  12:26:25  -3.97  -3.60  -611.147738    3      1      
iter:   7  12:28:35  -3.99  -3.92  -611.139879    3      1      
iter:   8  12:30:45  -4.31  -3.96  -611.143687    3      1      
iter:   9  12:32:56  -4.59  -4.24  -611.144473    2      1      
iter:  10  12:35:04  -4.84  -4.35  -611.143191    2      1      
iter:  11  12:37:10  -5.07  -4.35  -611.144107    2      1      
iter:  12  12:39:13  -5.40  -4.64  -611.143813    2      1      
iter:  13  12:41:18  -5.63  -4.81  -611.143619    2      1      
iter:  14  12:43:20  -6.02  -4.80  -611.143587    2      1      
iter:  15  12:45:24  -6.30  -4.93  -611.144055    2      1      
iter:  16  12:47:30  -6.52  -4.89  -611.143617    2      1      
iter:  17  12:49:30  -6.65  -5.01  -611.143837    2      1      
iter:  18  12:51:17  -6.52  -5.23  -611.143885    2      1      
iter:  19  12:53:04  -7.07  -5.30  -611.143835    2      1      
iter:  20  12:54:50  -7.22  -5.42  -611.143784    2      1      
iter:  21  12:56:39  -7.43  -5.58  -611.143757    1      1      

Converged after 21 iterations.

Dipole moment: (-53.288397, -25.122032, -0.443318) |e|*Ang

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

Kinetic:       +656.954718
Potential:     -810.177323
External:        +0.000000
XC:            -488.843677
Entropy (-ST):   -0.410130
Local:          +31.127590
--------------------------
Free energy:   -611.348822
Extrapolated:  -611.143757

Fermi level: -7.11040

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.42117    0.21271
  0   296     -7.34665    0.20309
  0   297     -7.01401    0.06136
  0   298     -6.96088    0.04070

  1   295     -7.39363    0.41973
  1   296     -7.38946    0.41874
  1   297     -7.02533    0.13302
  1   298     -6.98467    0.09842



Forces in eV/Ang:
  0 O    -0.00000    0.00437    2.13478
  1 Ti    0.00000   -0.04478   -3.34176
  2 Ti    0.00000   -0.00276    3.08744
  3 O    -2.41549    0.00197   -0.97737
  4 O     2.41549    0.00197   -0.97737
  5 O     0.00000   -0.00379    1.15565
  6 O    -0.00000    0.00518   -1.68963
  7 Ti    0.00000   -0.00349    2.08335
  8 Ti   -0.00000    0.02720   -0.96005
  9 O    -0.77658    0.06674    0.06397
 10 O     0.77658    0.06674    0.06397
 11 O     0.00000   -0.01285   -1.03984
 12 O    -0.00000    0.01279    0.07862
 13 Ti    0.00000   -0.05148   -0.11144
 14 Ti    0.00000   -0.02578   -0.05929
 15 O     0.02052   -0.00134    0.02805
 16 O    -0.02052   -0.00134    0.02805
 17 O    -0.00000    0.15056   -0.07773
 18 O    -0.00000    0.01278    0.05796
 19 Ti   -0.00000    0.22039    0.11038
 20 Ir    0.00000   -0.64161   -0.28555
 21 O    -0.15874    0.05754    0.06212
 22 O     0.15874    0.05754    0.06212
 23 O    -0.00000    0.10250   -0.19667
 24 O     0.00000   -0.00939    2.12366
 25 Ti   -0.00000    0.02365   -3.35141
 26 Ti   -0.00000    0.00312    3.08503
 27 O    -2.41309   -0.00051   -0.97583
 28 O     2.41309   -0.00051   -0.97583
 29 O     0.00000   -0.01615    1.05889
 30 O     0.00000   -0.00660   -1.68726
 31 Ti   -0.00000    0.02508    2.11147
 32 Ti   -0.00000    0.09468   -1.14651
 33 O    -0.83403   -0.04480    0.10526
 34 O     0.83403   -0.04480    0.10526
 35 O     0.00000   -0.02174   -1.02101
 36 O     0.00000   -0.02163    0.08336
 37 Ti    0.00000   -0.00550   -0.07519
 38 Ti   -0.00000    0.00584   -0.06470
 39 O     0.01130    0.01485    0.01583
 40 O    -0.01130    0.01485    0.01583
 41 O    -0.00000    0.00768    0.16102
 42 O    -0.00000    0.05236    0.09696
 43 Ti    0.00000   -0.27379    0.14178
 44 Ti    0.00000   -1.74416    3.24782
 45 O    -0.46661    0.27700    0.18992
 46 O     0.46661    0.27700    0.18992
 47 O    -0.00000    0.11098    0.02905
 48 O    -0.00000    0.00424    2.12008
 49 Ti   -0.00000    0.02191   -3.30596
 50 Ti    0.00000    0.00003    3.08752
 51 O    -2.41680   -0.00157   -0.97744
 52 O     2.41680   -0.00157   -0.97744
 53 O    -0.00000    0.01629    0.99095
 54 O    -0.00000    0.00282   -1.68599
 55 Ti    0.00000   -0.01873    2.10599
 56 Ti    0.00000   -0.12988   -1.03446
 57 O    -0.79793   -0.03740    0.06576
 58 O     0.79793   -0.03740    0.06576
 59 O    -0.00000    0.05071   -1.00705
 60 O    -0.00000    0.01637    0.08356
 61 Ti    0.00000   -0.01024   -0.12001
 62 Ti   -0.00000    0.02752   -0.06864
 63 O     0.01780   -0.01308    0.02852
 64 O    -0.01780   -0.01308    0.02852
 65 O     0.00000   -0.04321    0.18995
 66 O     0.00000   -0.06290    0.03407
 67 Ti   -0.00000    0.07218   -0.02146
 68 Ti   -0.00000    0.65988   -0.17005
 69 O    -0.28710   -0.48905    0.33465
 70 O     0.28710   -0.48905    0.33465
 71 O     0.00000   -0.18220   -0.02098
 72 N     0.00000   -0.92006    1.03662
 73 N    -0.00000    0.09340   -0.78034
 74 O    -0.00000    2.61483   -4.20987

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.169982   24.660341    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.294046   23.975447    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.055709   23.769931    ( 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  13:08:30  -2.28   +inf  -611.150461    3      1      
iter:   2  13:10:39  -3.00  -3.58  -611.172593    3      1      
iter:   3  13:12:48  -3.38  -3.51  -611.164203    3      1      
iter:   4  13:14:57  -3.57  -3.69  -611.165419    2      1      
iter:   5  13:17:06  -3.31  -3.65  -611.153671    2      1      
iter:   6  13:19:12  -4.00  -3.77  -611.159052    3      1      
iter:   7  13:21:11  -4.29  -4.07  -611.157657    2      1      
iter:   8  13:23:15  -4.49  -4.16  -611.159725    2      1      
iter:   9  13:25:20  -4.70  -4.25  -611.159197    2      1      
iter:  10  13:27:25  -4.92  -4.39  -611.158768    2      1      
iter:  11  13:29:29  -5.10  -4.35  -611.158253    2      1      
iter:  12  13:31:35  -4.97  -4.47  -611.158550    2      1      
iter:  13  13:33:37  -5.71  -4.56  -611.158712    2      1      
iter:  14  13:35:37  -5.98  -4.75  -611.158834    2      1      
iter:  15  13:37:39  -6.29  -4.80  -611.158477    2      1      
iter:  16  13:39:39  -6.37  -4.65  -611.158847    2      1      
iter:  17  13:41:48  -6.77  -4.77  -611.158519    2      1      
iter:  18  13:43:58  -6.41  -4.79  -611.159132    2      1      
iter:  19  13:46:08  -6.84  -5.09  -611.158953    2      1      
iter:  20  13:48:17  -6.99  -5.46  -611.158961    2      1      
iter:  21  13:50:26  -7.46  -5.54  -611.158950    1      1      

Converged after 21 iterations.

Dipole moment: (-53.288381, -25.122224, -0.449110) |e|*Ang

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

Kinetic:       +657.244524
Potential:     -810.452439
External:        +0.000000
XC:            -488.868011
Entropy (-ST):   -0.411288
Local:          +31.122620
--------------------------
Free energy:   -611.364594
Extrapolated:  -611.158950

Fermi level: -7.11572

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.42615    0.21268
  0   296     -7.35197    0.20309
  0   297     -7.01922    0.06131
  0   298     -6.96690    0.04093

  1   295     -7.39887    0.41971
  1   296     -7.39479    0.41874
  1   297     -7.03062    0.13299
  1   298     -6.99081    0.09904



Forces in eV/Ang:
  0 O    -0.00000    0.00438    2.13526
  1 Ti    0.00000   -0.04493   -3.34158
  2 Ti    0.00000   -0.00276    3.08744
  3 O    -2.41543    0.00197   -0.97727
  4 O     2.41543    0.00197   -0.97727
  5 O     0.00000   -0.00375    1.15612
  6 O    -0.00000    0.00518   -1.68980
  7 Ti    0.00000   -0.00359    2.08373
  8 Ti   -0.00000    0.02718   -0.96138
  9 O    -0.77684    0.06690    0.06402
 10 O     0.77684    0.06690    0.06402
 11 O     0.00000   -0.01283   -1.04030
 12 O    -0.00000    0.01322    0.08260
 13 Ti    0.00000   -0.05906   -0.11179
 14 Ti    0.00000   -0.02605   -0.05786
 15 O     0.02128   -0.00081    0.02762
 16 O    -0.02128   -0.00081    0.02762
 17 O    -0.00000    0.14008   -0.06457
 18 O    -0.00000    0.01227    0.05530
 19 Ti   -0.00000    0.21698    0.11577
 20 Ir    0.00000   -0.60257   -0.37387
 21 O    -0.16380    0.07090    0.07716
 22 O     0.16380    0.07090    0.07716
 23 O    -0.00000    0.10246   -0.19898
 24 O     0.00000   -0.00942    2.12410
 25 Ti   -0.00000    0.02376   -3.35129
 26 Ti   -0.00000    0.00312    3.08502
 27 O    -2.41302   -0.00052   -0.97573
 28 O     2.41302   -0.00052   -0.97573
 29 O     0.00000   -0.01621    1.05910
 30 O     0.00000   -0.00661   -1.68742
 31 Ti   -0.00000    0.02518    2.11184
 32 Ti   -0.00000    0.09473   -1.14700
 33 O    -0.83429   -0.04489    0.10529
 34 O     0.83429   -0.04489    0.10529
 35 O     0.00000   -0.02179   -1.02170
 36 O     0.00000   -0.02325    0.08476
 37 Ti   -0.00000    0.00310   -0.07916
 38 Ti   -0.00000    0.00672   -0.06215
 39 O     0.01233    0.01433    0.01542
 40 O    -0.01233    0.01433    0.01542
 41 O    -0.00000    0.00515    0.15796
 42 O    -0.00000    0.05070    0.09366
 43 Ti    0.00000   -0.27139    0.14657
 44 Ti    0.00000   -1.72298    3.25283
 45 O    -0.46658    0.25687    0.19446
 46 O     0.46658    0.25687    0.19446
 47 O    -0.00000    0.10815    0.02640
 48 O    -0.00000    0.00426    2.12051
 49 Ti   -0.00000    0.02195   -3.30569
 50 Ti    0.00000    0.00002    3.08751
 51 O    -2.41675   -0.00157   -0.97734
 52 O     2.41675   -0.00157   -0.97734
 53 O    -0.00000    0.01634    0.99102
 54 O    -0.00000    0.00283   -1.68615
 55 Ti    0.00000   -0.01871    2.10645
 56 Ti    0.00000   -0.12997   -1.03465
 57 O    -0.79822   -0.03744    0.06581
 58 O     0.79822   -0.03744    0.06581
 59 O    -0.00000    0.05072   -1.00779
 60 O    -0.00000    0.01752    0.08343
 61 Ti    0.00000   -0.00946   -0.11669
 62 Ti   -0.00000    0.02675   -0.06633
 63 O     0.01785   -0.01312    0.02798
 64 O    -0.01785   -0.01312    0.02798
 65 O     0.00000   -0.04151    0.18608
 66 O     0.00000   -0.06103    0.03151
 67 Ti   -0.00000    0.07255   -0.01807
 68 Ti   -0.00000    0.63982   -0.16109
 69 O    -0.28247   -0.47724    0.32792
 70 O     0.28247   -0.47724    0.32792
 71 O     0.00000   -0.17800   -0.02312
 72 N     0.00000   -0.86707    1.09640
 73 N     0.00000   -0.04519   -0.79548
 74 O    -0.00000    2.65027   -4.23416

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.170812   24.690534    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.288774   24.015098    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.067466   23.771308    ( 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  13:59:25  -2.26   +inf  -611.172639    3      1      
iter:   2  14:01:35  -3.01  -3.47  -611.204430    3      1      
iter:   3  14:03:44  -3.41  -3.39  -611.190194    3      1      
iter:   4  14:05:44  -3.60  -3.63  -611.192697    2      1      
iter:   5  14:07:47  -3.54  -3.57  -611.179130    3      1      
iter:   6  14:09:53  -3.61  -3.80  -611.184693    3      1      
iter:   7  14:11:57  -4.02  -4.04  -611.180950    3      1      
iter:   8  14:14:02  -4.33  -4.06  -611.183853    2      1      
iter:   9  14:16:03  -4.79  -4.27  -611.183731    2      1      
iter:  10  14:18:03  -4.75  -4.41  -611.183512    2      1      
iter:  11  14:20:02  -5.31  -4.38  -611.183855    2      1      
iter:  12  14:22:02  -5.55  -4.61  -611.184140    2      1      
iter:  13  14:24:06  -5.79  -4.65  -611.182888    2      1      
iter:  14  14:26:15  -6.01  -4.66  -611.183563    2      1      
iter:  15  14:28:23  -6.16  -4.88  -611.183433    2      1      
iter:  16  14:30:34  -6.42  -4.90  -611.183517    2      1      
iter:  17  14:32:42  -6.63  -4.98  -611.183742    2      1      
iter:  18  14:34:52  -6.93  -5.20  -611.183737    2      1      
iter:  19  14:37:00  -6.57  -5.21  -611.183541    2      1      
iter:  20  14:39:09  -6.94  -5.29  -611.183707    2      1      
iter:  21  14:41:18  -7.23  -5.60  -611.183584    2      1      
iter:  22  14:43:28  -7.44  -5.56  -611.183678    2      1      

Converged after 22 iterations.

Dipole moment: (-53.288382, -25.130300, -0.455611) |e|*Ang

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

Kinetic:       +657.386615
Potential:     -810.627363
External:        +0.000000
XC:            -488.857151
Entropy (-ST):   -0.412695
Local:          +31.120568
--------------------------
Free energy:   -611.390026
Extrapolated:  -611.183678

Fermi level: -7.12182

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.43205    0.21266
  0   296     -7.35799    0.20308
  0   297     -7.02540    0.06134
  0   298     -6.97367    0.04116

  1   295     -7.40487    0.41969
  1   296     -7.40081    0.41872
  1   297     -7.03682    0.13308
  1   298     -6.99774    0.09968



Forces in eV/Ang:
  0 O    -0.00000    0.00440    2.13540
  1 Ti    0.00000   -0.04509   -3.34203
  2 Ti    0.00000   -0.00276    3.08713
  3 O    -2.41531    0.00198   -0.97722
  4 O     2.41531    0.00198   -0.97722
  5 O     0.00000   -0.00370    1.15679
  6 O    -0.00000    0.00518   -1.68983
  7 Ti    0.00000   -0.00372    2.08387
  8 Ti   -0.00000    0.02716   -0.96274
  9 O    -0.77706    0.06708    0.06404
 10 O     0.77706    0.06708    0.06404
 11 O     0.00000   -0.01281   -1.04079
 12 O    -0.00000    0.01386    0.08683
 13 Ti    0.00000   -0.06642   -0.11158
 14 Ti    0.00000   -0.02629   -0.05596
 15 O     0.02198   -0.00033    0.02721
 16 O    -0.02198   -0.00033    0.02721
 17 O    -0.00000    0.12940   -0.05074
 18 O    -0.00000    0.01178    0.05280
 19 Ti   -0.00000    0.21338    0.12117
 20 Ir    0.00000   -0.56433   -0.46599
 21 O    -0.16775    0.08275    0.09145
 22 O     0.16775    0.08275    0.09145
 23 O    -0.00000    0.10268   -0.20002
 24 O     0.00000   -0.00944    2.12419
 25 Ti   -0.00000    0.02386   -3.35182
 26 Ti   -0.00000    0.00313    3.08471
 27 O    -2.41290   -0.00052   -0.97568
 28 O     2.41290   -0.00052   -0.97568
 29 O     0.00000   -0.01628    1.05950
 30 O     0.00000   -0.00663   -1.68746
 31 Ti   -0.00000    0.02528    2.11200
 32 Ti   -0.00000    0.09482   -1.14757
 33 O    -0.83452   -0.04498    0.10532
 34 O     0.83452   -0.04498    0.10532
 35 O     0.00000   -0.02184   -1.02240
 36 O     0.00000   -0.02477    0.08664
 37 Ti   -0.00000    0.01100   -0.08363
 38 Ti   -0.00000    0.00742   -0.05907
 39 O     0.01342    0.01388    0.01511
 40 O    -0.01342    0.01388    0.01511
 41 O     0.00000    0.00232    0.15583
 42 O    -0.00000    0.04902    0.09013
 43 Ti    0.00000   -0.26797    0.15196
 44 Ti    0.00000   -1.68190    3.28873
 45 O    -0.46729    0.23953    0.20501
 46 O     0.46729    0.23953    0.20501
 47 O    -0.00000    0.10476    0.02314
 48 O    -0.00000    0.00428    2.12057
 49 Ti   -0.00000    0.02200   -3.30605
 50 Ti    0.00000    0.00002    3.08719
 51 O    -2.41664   -0.00157   -0.97729
 52 O     2.41664   -0.00157   -0.97729
 53 O    -0.00000    0.01639    0.99123
 54 O    -0.00000    0.00284   -1.68617
 55 Ti    0.00000   -0.01868    2.10670
 56 Ti    0.00000   -0.13007   -1.03474
 57 O    -0.79849   -0.03750    0.06584
 58 O     0.79849   -0.03750    0.06584
 59 O    -0.00000    0.05072   -1.00851
 60 O    -0.00000    0.01850    0.08326
 61 Ti    0.00000   -0.00809   -0.11363
 62 Ti   -0.00000    0.02614   -0.06381
 63 O     0.01805   -0.01321    0.02759
 64 O    -0.01805   -0.01321    0.02759
 65 O     0.00000   -0.04011    0.18189
 66 O     0.00000   -0.05931    0.02867
 67 Ti   -0.00000    0.07142   -0.01326
 68 Ti   -0.00000    0.61990   -0.15114
 69 O    -0.27941   -0.46720    0.31924
 70 O     0.27941   -0.46720    0.31924
 71 O     0.00000   -0.17335   -0.02526
 72 N     0.00000   -0.83364    1.02467
 73 N    -0.00000    0.00533   -0.76727
 74 O    -0.00000    2.58197   -4.24754

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.173516   24.720709    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.285193   24.054938    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.078195   23.773174    ( 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  14:54:33  -2.26   +inf  -611.188810    3      1      
iter:   2  14:56:33  -3.01  -3.44  -611.224934    3      1      
iter:   3  14:58:33  -3.42  -3.37  -611.207916    3      1      
iter:   4  15:00:33  -3.68  -3.64  -611.209337    2      1      
iter:   5  15:02:32  -3.87  -3.60  -611.200257    2      1      
iter:   6  15:04:32  -3.54  -3.83  -611.202465    3      1      
iter:   7  15:06:41  -4.20  -4.02  -611.197918    3      1      
iter:   8  15:08:49  -4.39  -4.01  -611.200947    2      1      
iter:   9  15:10:57  -4.32  -4.27  -611.200864    2      1      
iter:  10  15:13:06  -4.97  -4.40  -611.201142    2      1      
iter:  11  15:15:14  -5.03  -4.43  -611.201046    2      1      
iter:  12  15:17:23  -5.54  -4.47  -611.201247    2      1      
iter:  13  15:19:32  -5.66  -4.78  -611.201006    2      1      
iter:  14  15:21:42  -5.53  -4.83  -611.201400    2      1      
iter:  15  15:23:51  -5.96  -4.81  -611.200893    2      1      
iter:  16  15:25:59  -5.94  -4.97  -611.201025    2      1      
iter:  17  15:28:08  -6.77  -5.05  -611.200975    2      1      
iter:  18  15:30:12  -6.78  -5.10  -611.201226    2      1      
iter:  19  15:32:18  -6.13  -5.19  -611.201054    2      1      
iter:  20  15:34:23  -6.82  -5.32  -611.201067    2      1      
iter:  21  15:36:29  -6.73  -5.55  -611.201064    2      1      
iter:  22  15:38:35  -7.69  -5.62  -611.201105    2      1      

Converged after 22 iterations.

Dipole moment: (-53.288383, -25.135610, -0.462392) |e|*Ang

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

Kinetic:       +657.508743
Potential:     -810.781014
External:        +0.000000
XC:            -488.843049
Entropy (-ST):   -0.414139
Local:          +31.121285
--------------------------
Free energy:   -611.408174
Extrapolated:  -611.201105

Fermi level: -7.12817

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.43807    0.21263
  0   296     -7.36425    0.20306
  0   297     -7.03181    0.06137
  0   298     -6.98072    0.04139

  1   295     -7.41107    0.41965
  1   296     -7.40708    0.41871
  1   297     -7.04327    0.13318
  1   298     -7.00491    0.10033



Forces in eV/Ang:
  0 O    -0.00000    0.00441    2.13560
  1 Ti    0.00000   -0.04524   -3.34211
  2 Ti    0.00000   -0.00276    3.08704
  3 O    -2.41523    0.00198   -0.97711
  4 O     2.41523    0.00198   -0.97711
  5 O     0.00000   -0.00366    1.15723
  6 O    -0.00000    0.00519   -1.68989
  7 Ti    0.00000   -0.00382    2.08418
  8 Ti   -0.00000    0.02711   -0.96398
  9 O    -0.77725    0.06724    0.06412
 10 O     0.77725    0.06724    0.06412
 11 O     0.00000   -0.01279   -1.04120
 12 O    -0.00000    0.01443    0.09054
 13 Ti    0.00000   -0.07277   -0.11150
 14 Ti    0.00000   -0.02665   -0.05468
 15 O     0.02255    0.00008    0.02678
 16 O    -0.02255    0.00008    0.02678
 17 O    -0.00000    0.11934   -0.03980
 18 O    -0.00000    0.01132    0.05079
 19 Ti   -0.00000    0.21072    0.12531
 20 Ir    0.00000   -0.52861   -0.54943
 21 O    -0.17124    0.09288    0.10444
 22 O     0.17124    0.09288    0.10444
 23 O    -0.00000    0.10320   -0.20157
 24 O     0.00000   -0.00947    2.12435
 25 Ti   -0.00000    0.02394   -3.35197
 26 Ti   -0.00000    0.00313    3.08462
 27 O    -2.41281   -0.00053   -0.97557
 28 O     2.41281   -0.00053   -0.97557
 29 O     0.00000   -0.01635    1.05973
 30 O     0.00000   -0.00665   -1.68753
 31 Ti   -0.00000    0.02535    2.11227
 32 Ti   -0.00000    0.09488   -1.14821
 33 O    -0.83471   -0.04505    0.10538
 34 O     0.83471   -0.04505    0.10538
 35 O     0.00000   -0.02190   -1.02300
 36 O     0.00000   -0.02613    0.08835
 37 Ti   -0.00000    0.01770   -0.08792
 38 Ti   -0.00000    0.00812   -0.05677
 39 O     0.01435    0.01349    0.01471
 40 O    -0.01435    0.01349    0.01471
 41 O     0.00000   -0.00006    0.15421
 42 O    -0.00000    0.04770    0.08726
 43 Ti    0.00000   -0.26546    0.15670
 44 Ti    0.00000   -1.64501    3.32275
 45 O    -0.46823    0.22593    0.21491
 46 O     0.46823    0.22593    0.21491
 47 O    -0.00000    0.10184    0.02017
 48 O    -0.00000    0.00430    2.12071
 49 Ti   -0.00000    0.02205   -3.30607
 50 Ti    0.00000    0.00001    3.08710
 51 O    -2.41656   -0.00157   -0.97719
 52 O     2.41656   -0.00157   -0.97719
 53 O    -0.00000    0.01643    0.99127
 54 O    -0.00000    0.00285   -1.68623
 55 Ti    0.00000   -0.01864    2.10706
 56 Ti    0.00000   -0.13010   -1.03487
 57 O    -0.79871   -0.03756    0.06592
 58 O     0.79871   -0.03756    0.06592
 59 O    -0.00000    0.05072   -1.00918
 60 O    -0.00000    0.01931    0.08313
 61 Ti    0.00000   -0.00669   -0.11133
 62 Ti   -0.00000    0.02568   -0.06174
 63 O     0.01825   -0.01328    0.02715
 64 O    -0.01825   -0.01328    0.02715
 65 O     0.00000   -0.03890    0.17871
 66 O     0.00000   -0.05786    0.02626
 67 Ti   -0.00000    0.07038   -0.00952
 68 Ti   -0.00000    0.60366   -0.14351
 69 O    -0.27760   -0.45993    0.31174
 70 O     0.27760   -0.45993    0.31174
 71 O     0.00000   -0.16973   -0.02785
 72 N     0.00000   -0.75231    1.06866
 73 N     0.00000   -0.01996   -0.71338
 74 O    -0.00000    2.45891   -4.24365

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                 NO               
          O     N   Ti            
           Ti   O 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    2.173812   24.752897    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.280531   24.094665    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.085890   23.774300    ( 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  15:56:28  -2.25   +inf  -611.209559    3      1      
iter:   2  15:58:37  -3.03  -3.46  -611.242450    3      1      
iter:   3  16:00:46  -3.46  -3.39  -611.227122    3      1      
iter:   4  16:02:56  -3.70  -3.65  -611.228705    1      1      
iter:   5  16:05:05  -3.85  -3.61  -611.219210    3      1      
iter:   6  16:07:14  -3.51  -3.86  -611.221179    3      1      
iter:   7  16:09:22  -4.25  -4.05  -611.218150    3      1      
iter:   8  16:11:32  -4.42  -4.10  -611.220461    2      1      
iter:   9  16:13:41  -4.39  -4.31  -611.220393    2      1      
iter:  10  16:15:50  -4.98  -4.37  -611.220440    2      1      
iter:  11  16:17:50  -4.97  -4.45  -611.220359    2      1      
iter:  12  16:19:52  -5.57  -4.50  -611.220337    2      1      
iter:  13  16:21:58  -5.44  -4.75  -611.220420    2      1      
iter:  14  16:24:02  -6.01  -4.81  -611.220254    2      1      
iter:  15  16:26:06  -6.11  -4.96  -611.220512    2      1      
iter:  16  16:28:11  -6.44  -4.95  -611.220298    2      1      
iter:  17  16:30:03  -6.82  -5.01  -611.220457    2      1      
iter:  18  16:31:50  -6.86  -5.17  -611.220462    2      1      
iter:  19  16:33:33  -7.08  -5.29  -611.220480    2      1      
iter:  20  16:35:20  -7.39  -5.38  -611.220481    2      1      
iter:  21  16:37:28  -7.13  -5.52  -611.220499    2      1      
iter:  22  16:39:38  -7.70  -5.74  -611.220416    2      1      

Converged after 22 iterations.

Dipole moment: (-53.288384, -25.141856, -0.468761) |e|*Ang

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

Kinetic:       +657.569271
Potential:     -810.879699
External:        +0.000000
XC:            -488.822115
Entropy (-ST):   -0.415384
Local:          +31.119820
--------------------------
Free energy:   -611.428108
Extrapolated:  -611.220416

Fermi level: -7.13422

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.44387    0.21261
  0   296     -7.37011    0.20303
  0   297     -7.03796    0.06141
  0   298     -6.98738    0.04160

  1   295     -7.41691    0.41961
  1   296     -7.41294    0.41866
  1   297     -7.04938    0.13323
  1   298     -7.01170    0.10090



Forces in eV/Ang:
  0 O    -0.00000    0.00442    2.13568
  1 Ti    0.00000   -0.04537   -3.34250
  2 Ti    0.00000   -0.00276    3.08676
  3 O    -2.41508    0.00199   -0.97715
  4 O     2.41508    0.00199   -0.97715
  5 O     0.00000   -0.00362    1.15756
  6 O    -0.00000    0.00520   -1.68996
  7 Ti    0.00000   -0.00392    2.08423
  8 Ti   -0.00000    0.02706   -0.96536
  9 O    -0.77745    0.06739    0.06411
 10 O     0.77745    0.06739    0.06411
 11 O     0.00000   -0.01276   -1.04159
 12 O    -0.00000    0.01504    0.09393
 13 Ti    0.00000   -0.07817   -0.11129
 14 Ti    0.00000   -0.02712   -0.05365
 15 O     0.02297    0.00042    0.02632
 16 O    -0.02297    0.00042    0.02632
 17 O    -0.00000    0.10886   -0.03086
 18 O    -0.00000    0.01106    0.04886
 19 Ti   -0.00000    0.20779    0.12934
 20 Ir    0.00000   -0.49142   -0.62401
 21 O    -0.17412    0.10125    0.11634
 22 O     0.17412    0.10125    0.11634
 23 O    -0.00000    0.10370   -0.20336
 24 O     0.00000   -0.00949    2.12439
 25 Ti   -0.00000    0.02402   -3.35244
 26 Ti   -0.00000    0.00314    3.08435
 27 O    -2.41267   -0.00053   -0.97561
 28 O     2.41267   -0.00053   -0.97561
 29 O     0.00000   -0.01641    1.05989
 30 O     0.00000   -0.00667   -1.68759
 31 Ti   -0.00000    0.02542    2.11229
 32 Ti   -0.00000    0.09496   -1.14911
 33 O    -0.83492   -0.04511    0.10537
 34 O     0.83492   -0.04511    0.10537
 35 O     0.00000   -0.02194   -1.02355
 36 O     0.00000   -0.02736    0.09013
 37 Ti   -0.00000    0.02349   -0.09220
 38 Ti   -0.00000    0.00879   -0.05490
 39 O     0.01522    0.01323    0.01433
 40 O    -0.01522    0.01323    0.01433
 41 O     0.00000   -0.00236    0.15333
 42 O    -0.00000    0.04644    0.08472
 43 Ti    0.00000   -0.26334    0.16133
 44 Ti    0.00000   -1.61915    3.35297
 45 O    -0.46870    0.21284    0.22216
 46 O     0.46870    0.21284    0.22216
 47 O    -0.00000    0.09952    0.01741
 48 O    -0.00000    0.00431    2.12072
 49 Ti   -0.00000    0.02212   -3.30641
 50 Ti    0.00000    0.00001    3.08681
 51 O    -2.41642   -0.00157   -0.97723
 52 O     2.41642   -0.00157   -0.97723
 53 O    -0.00000    0.01646    0.99122
 54 O    -0.00000    0.00285   -1.68629
 55 Ti    0.00000   -0.01859    2.10717
 56 Ti    0.00000   -0.13015   -1.03519
 57 O    -0.79894   -0.03764    0.06592
 58 O     0.79894   -0.03764    0.06592
 59 O    -0.00000    0.05070   -1.00982
 60 O    -0.00000    0.01985    0.08295
 61 Ti    0.00000   -0.00525   -0.10947
 62 Ti   -0.00000    0.02539   -0.05986
 63 O     0.01849   -0.01343    0.02674
 64 O    -0.01849   -0.01343    0.02674
 65 O     0.00000   -0.03806    0.17587
 66 O     0.00000   -0.05669    0.02407
 67 Ti   -0.00000    0.07015   -0.00606
 68 Ti   -0.00000    0.58962   -0.13692
 69 O    -0.27589   -0.45357    0.30571
 70 O     0.27589   -0.45357    0.30571
 71 O     0.00000   -0.16676   -0.03015
 72 N     0.00000   -0.73903    0.94306
 73 N     0.00000   -0.02128   -0.59972
 74 O    -0.00000    2.41653   -4.24256

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.174821   24.784087    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.275740   24.134377    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.093512   23.774855    ( 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  16:47:38  -2.26   +inf  -611.234737    3      1      
iter:   2  16:49:47  -3.04  -3.58  -611.255770    3      1      
iter:   3  16:51:57  -3.46  -3.51  -611.247646    3      1      
iter:   4  16:54:07  -3.62  -3.68  -611.248912    2      1      
iter:   5  16:56:17  -3.56  -3.64  -611.239547    3      1      
iter:   6  16:58:26  -3.54  -3.92  -611.241511    3      1      
iter:   7  17:00:36  -4.12  -4.07  -611.241151    2      1      
iter:   8  17:02:45  -4.39  -4.25  -611.242313    2      1      
iter:   9  17:04:54  -4.85  -4.29  -611.241999    2      1      
iter:  10  17:06:55  -4.61  -4.44  -611.242078    2      1      
iter:  11  17:08:58  -5.22  -4.40  -611.241693    2      1      
iter:  12  17:11:03  -5.77  -4.65  -611.242063    2      1      
iter:  13  17:13:07  -5.51  -4.66  -611.241233    2      1      
iter:  14  17:15:10  -6.09  -4.66  -611.241667    2      1      
iter:  15  17:17:11  -5.82  -4.84  -611.241524    2      1      
iter:  16  17:19:12  -6.51  -4.85  -611.241785    2      1      
iter:  17  17:21:03  -6.01  -4.99  -611.241840    2      1      
iter:  18  17:22:51  -6.10  -5.07  -611.241822    2      1      
iter:  19  17:24:44  -5.69  -5.31  -611.241670    2      1      
iter:  20  17:26:54  -6.47  -5.15  -611.241844    2      1      
iter:  21  17:29:02  -6.85  -5.47  -611.241790    2      1      
iter:  22  17:31:12  -7.67  -5.50  -611.241860    2      1      

Converged after 22 iterations.

Dipole moment: (-53.288385, -25.148060, -0.475391) |e|*Ang

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

Kinetic:       +657.626240
Potential:     -810.973520
External:        +0.000000
XC:            -488.805072
Entropy (-ST):   -0.416149
Local:          +31.118567
--------------------------
Free energy:   -611.449935
Extrapolated:  -611.241860

Fermi level: -7.14017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.44963    0.21259
  0   296     -7.37623    0.20306
  0   297     -7.04391    0.06142
  0   298     -6.99376    0.04174

  1   295     -7.42294    0.41963
  1   296     -7.41908    0.41870
  1   297     -7.05529    0.13320
  1   298     -7.01820    0.10133



Forces in eV/Ang:
  0 O    -0.00000    0.00444    2.13625
  1 Ti    0.00000   -0.04550   -3.34248
  2 Ti    0.00000   -0.00276    3.08667
  3 O    -2.41512    0.00199   -0.97696
  4 O     2.41512    0.00199   -0.97696
  5 O     0.00000   -0.00358    1.15819
  6 O    -0.00000    0.00521   -1.69004
  7 Ti    0.00000   -0.00402    2.08474
  8 Ti   -0.00000    0.02700   -0.96608
  9 O    -0.77764    0.06752    0.06422
 10 O     0.77764    0.06752    0.06422
 11 O     0.00000   -0.01274   -1.04192
 12 O    -0.00000    0.01556    0.09703
 13 Ti    0.00000   -0.08318   -0.11073
 14 Ti    0.00000   -0.02757   -0.05230
 15 O     0.02339    0.00073    0.02598
 16 O    -0.02339    0.00073    0.02598
 17 O    -0.00000    0.09886   -0.02229
 18 O    -0.00000    0.01076    0.04691
 19 Ti   -0.00000    0.20505    0.13356
 20 Ir    0.00000   -0.45585   -0.69405
 21 O    -0.17693    0.10977    0.12794
 22 O     0.17693    0.10977    0.12794
 23 O    -0.00000    0.10397   -0.20502
 24 O     0.00000   -0.00950    2.12496
 25 Ti   -0.00000    0.02408   -3.35250
 26 Ti   -0.00000    0.00314    3.08426
 27 O    -2.41269   -0.00053   -0.97542
 28 O     2.41269   -0.00053   -0.97542
 29 O     0.00000   -0.01646    1.06038
 30 O     0.00000   -0.00668   -1.68768
 31 Ti   -0.00000    0.02547    2.11277
 32 Ti   -0.00000    0.09503   -1.14939
 33 O    -0.83512   -0.04516    0.10548
 34 O     0.83512   -0.04516    0.10548
 35 O     0.00000   -0.02198   -1.02401
 36 O     0.00000   -0.02849    0.09178
 37 Ti   -0.00000    0.02879   -0.09585
 38 Ti   -0.00000    0.00943   -0.05284
 39 O     0.01605    0.01294    0.01408
 40 O    -0.01605    0.01294    0.01408
 41 O     0.00000   -0.00462    0.15228
 42 O    -0.00000    0.04511    0.08207
 43 Ti    0.00000   -0.26120    0.16563
 44 Ti    0.00000   -1.59143    3.37577
 45 O    -0.46852    0.19907    0.22851
 46 O     0.46852    0.19907    0.22851
 47 O    -0.00000    0.09719    0.01460
 48 O    -0.00000    0.00431    2.12127
 49 Ti   -0.00000    0.02218   -3.30633
 50 Ti    0.00000    0.00001    3.08672
 51 O    -2.41646   -0.00157   -0.97704
 52 O     2.41646   -0.00157   -0.97704
 53 O    -0.00000    0.01649    0.99153
 54 O    -0.00000    0.00285   -1.68636
 55 Ti    0.00000   -0.01853    2.10774
 56 Ti    0.00000   -0.13018   -1.03490
 57 O    -0.79916   -0.03772    0.06604
 58 O     0.79916   -0.03772    0.06604
 59 O    -0.00000    0.05068   -1.01035
 60 O    -0.00000    0.02034    0.08281
 61 Ti    0.00000   -0.00375   -0.10740
 62 Ti   -0.00000    0.02512   -0.05786
 63 O     0.01866   -0.01353    0.02639
 64 O    -0.01866   -0.01353    0.02639
 65 O     0.00000   -0.03705    0.17272
 66 O     0.00000   -0.05543    0.02175
 67 Ti   -0.00000    0.06983   -0.00249
 68 Ti   -0.00000    0.57534   -0.12980
 69 O    -0.27378   -0.44656    0.29961
 70 O     0.27378   -0.44656    0.29961
 71 O     0.00000   -0.16358   -0.03266
 72 N     0.00000   -0.73806    0.92470
 73 N    -0.00000    0.03448   -0.53687
 74 O    -0.00000    2.37771   -4.25289

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.174433   24.817158    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.271564   24.174158    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.100862   23.776172    ( 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  -2.25   +inf  -611.253935    3      1      
iter:   2  17:53:33  -3.03  -3.54  -611.278660    3      1      
iter:   3  17:55:34  -3.45  -3.47  -611.267953    3      1      
iter:   4  17:57:36  -3.56  -3.69  -611.270035    2      1      
iter:   5  17:59:38  -3.46  -3.62  -611.259037    3      1      
iter:   6  18:01:42  -3.91  -3.90  -611.263244    3      1      
iter:   7  18:03:47  -4.15  -4.07  -611.261004    3      1      
iter:   8  18:05:50  -4.45  -4.24  -611.262415    2      1      
iter:   9  18:07:55  -4.93  -4.34  -611.262462    2      1      
iter:  10  18:09:57  -4.61  -4.45  -611.262472    2      1      
iter:  11  18:11:58  -4.69  -4.37  -611.262269    2      1      
iter:  12  18:13:59  -5.38  -4.35  -611.262564    2      1      
iter:  13  18:15:59  -5.92  -4.37  -611.262450    2      1      
iter:  14  18:18:01  -5.40  -4.37  -611.262531    2      1      
iter:  15  18:20:06  -5.67  -4.30  -611.261853    2      1      
iter:  16  18:22:13  -5.07  -4.35  -611.262032    2      1      
iter:  17  18:24:20  -5.73  -4.35  -611.261723    2      1      
iter:  18  18:26:28  -5.27  -4.50  -611.262455    3      1      
iter:  19  18:28:36  -5.26  -4.55  -611.262095    2      1      
iter:  20  18:30:43  -5.93  -4.97  -611.262205    2      1      
iter:  21  18:32:46  -6.30  -5.04  -611.262165    2      1      
iter:  22  18:34:50  -6.17  -5.03  -611.262074    2      1      
iter:  23  18:36:53  -5.99  -4.96  -611.262125    2      1      
iter:  24  18:38:57  -6.76  -4.88  -611.262239    2      1      
iter:  25  18:41:01  -7.37  -4.93  -611.262227    2      1      
iter:  26  18:43:05  -6.96  -4.96  -611.262244    2      1      
iter:  27  18:45:08  -7.53  -5.09  -611.262320    2      1      

Converged after 27 iterations.

Dipole moment: (-53.288404, -25.154815, -0.480781) |e|*Ang

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

Kinetic:       +657.717572
Potential:     -811.093624
External:        +0.000000
XC:            -488.795959
Entropy (-ST):   -0.417020
Local:          +31.118201
--------------------------
Free energy:   -611.470830
Extrapolated:  -611.262320

Fermi level: -7.14515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.45466    0.21260
  0   296     -7.38121    0.20306
  0   297     -7.04898    0.06145
  0   298     -6.99918    0.04189

  1   295     -7.42793    0.41963
  1   296     -7.42406    0.41870
  1   297     -7.06028    0.13320
  1   298     -7.02374    0.10177



Forces in eV/Ang:
  0 O    -0.00000    0.00445    2.13635
  1 Ti    0.00000   -0.04562   -3.34286
  2 Ti    0.00000   -0.00276    3.08578
  3 O    -2.41504    0.00199   -0.97709
  4 O     2.41504    0.00199   -0.97709
  5 O     0.00000   -0.00356    1.15884
  6 O    -0.00000    0.00521   -1.68964
  7 Ti    0.00000   -0.00405    2.08480
  8 Ti   -0.00000    0.02700   -0.96718
  9 O    -0.77781    0.06763    0.06433
 10 O     0.77781    0.06763    0.06433
 11 O     0.00000   -0.01273   -1.04217
 12 O    -0.00000    0.01619    0.10008
 13 Ti    0.00000   -0.08697   -0.10974
 14 Ti    0.00000   -0.02773   -0.05077
 15 O     0.02373    0.00086    0.02565
 16 O    -0.02373    0.00086    0.02565
 17 O    -0.00000    0.08909   -0.01406
 18 O    -0.00000    0.01023    0.04530
 19 Ti   -0.00000    0.20275    0.13731
 20 Ir    0.00000   -0.42121   -0.76068
 21 O    -0.17961    0.11597    0.13939
 22 O     0.17961    0.11597    0.13939
 23 O    -0.00000    0.10388   -0.20627
 24 O     0.00000   -0.00952    2.12503
 25 Ti   -0.00000    0.02414   -3.35295
 26 Ti   -0.00000    0.00315    3.08337
 27 O    -2.41261   -0.00053   -0.97555
 28 O     2.41261   -0.00053   -0.97555
 29 O     0.00000   -0.01651    1.06089
 30 O     0.00000   -0.00669   -1.68728
 31 Ti   -0.00000    0.02553    2.11286
 32 Ti   -0.00000    0.09508   -1.15018
 33 O    -0.83530   -0.04519    0.10559
 34 O     0.83530   -0.04519    0.10559
 35 O     0.00000   -0.02199   -1.02428
 36 O     0.00000   -0.02951    0.09368
 37 Ti   -0.00000    0.03297   -0.09886
 38 Ti   -0.00000    0.00971   -0.05071
 39 O     0.01678    0.01279    0.01396
 40 O    -0.01678    0.01279    0.01396
 41 O     0.00000   -0.00686    0.15253
 42 O    -0.00000    0.04410    0.08029
 43 Ti    0.00000   -0.25907    0.16872
 44 Ti    0.00000   -1.56479    3.40406
 45 O    -0.46905    0.18815    0.23376
 46 O     0.46905    0.18815    0.23376
 47 O    -0.00000    0.09591    0.01253
 48 O    -0.00000    0.00431    2.12130
 49 Ti   -0.00000    0.02224   -3.30668
 50 Ti    0.00000    0.00000    3.08581
 51 O    -2.41639   -0.00157   -0.97718
 52 O     2.41639   -0.00157   -0.97718
 53 O    -0.00000    0.01652    0.99188
 54 O    -0.00000    0.00286   -1.68593
 55 Ti    0.00000   -0.01854    2.10787
 56 Ti    0.00000   -0.13022   -1.03514
 57 O    -0.79936   -0.03779    0.06617
 58 O     0.79936   -0.03779    0.06617
 59 O    -0.00000    0.05066   -1.01065
 60 O    -0.00000    0.02067    0.08299
 61 Ti    0.00000   -0.00252   -0.10565
 62 Ti   -0.00000    0.02495   -0.05580
 63 O     0.01898   -0.01365    0.02613
 64 O    -0.01898   -0.01365    0.02613
 65 O     0.00000   -0.03631    0.17079
 66 O     0.00000   -0.05461    0.01959
 67 Ti   -0.00000    0.06913    0.00158
 68 Ti   -0.00000    0.56433   -0.12392
 69 O    -0.27293   -0.44181    0.29496
 70 O     0.27293   -0.44181    0.29496
 71 O     0.00000   -0.16133   -0.03298
 72 N     0.00000   -0.63174    0.91756
 73 N     0.00000   -0.03339   -0.55471
 74 O    -0.00000    2.31180   -4.26379

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.175736   24.847369    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.265501   24.213696    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.106562   23.778282    ( 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  18:49:51  -2.28   +inf  -611.251501    3      1      
iter:   2  18:51:54  -3.01  -3.21  -611.319014    3      1      
iter:   3  18:53:58  -3.45  -3.20  -611.283235    3      1      
iter:   4  18:56:02  -3.77  -3.54  -611.277060    3      1      
iter:   5  18:58:08  -3.94  -3.70  -611.284453    3      1      
iter:   6  19:00:11  -3.49  -3.58  -611.270302    3      1      
iter:   7  19:02:12  -4.12  -3.97  -611.273027    2      1      
iter:   8  19:04:12  -4.20  -4.04  -611.270993    2      1      
iter:   9  19:06:14  -4.58  -3.94  -611.270149    2      1      
iter:  10  19:08:21  -4.68  -4.13  -611.271798    2      1      
iter:  11  19:10:31  -5.22  -4.38  -611.271589    2      1      
iter:  12  19:12:39  -5.04  -4.37  -611.270430    2      1      
iter:  13  19:14:48  -4.57  -4.13  -611.271747    2      1      
iter:  14  19:16:56  -4.49  -4.49  -611.272564    2      1      
iter:  15  19:19:05  -4.78  -4.30  -611.272562    2      1      
iter:  16  19:21:15  -5.44  -4.27  -611.271971    2      1      
iter:  17  19:23:25  -4.69  -4.43  -611.271471    2      1      
iter:  18  19:25:34  -4.42  -4.47  -611.272288    2      1      
iter:  19  19:27:42  -5.00  -4.25  -611.272052    2      1      
iter:  20  19:29:52  -5.21  -4.25  -611.271449    2      1      
iter:  21  19:32:00  -6.19  -4.46  -611.271635    2      1      
iter:  22  19:34:10  -4.97  -4.43  -611.271947    2      1      
iter:  23  19:36:19  -4.61  -4.70  -611.271341    2      1      
iter:  24  19:38:27  -5.29  -4.61  -611.272451    2      1      
iter:  25  19:40:31  -6.31  -4.48  -611.272201    2      1      
iter:  26  19:42:35  -5.26  -4.53  -611.271858    2      1      
iter:  27  19:44:37  -5.64  -4.70  -611.271009    2      1      
iter:  28  19:46:39  -5.59  -4.68  -611.271989    1      1      
iter:  29  19:48:44  -5.92  -4.86  -611.271624    2      1      
iter:  30  19:50:43  -5.33  -5.02  -611.271772    2      1      
iter:  31  19:52:36  -6.36  -5.22  -611.271758    2      1      
iter:  32  19:54:23  -6.54  -5.36  -611.271807    2      1      
iter:  33  19:56:11  -7.22  -5.41  -611.271778    2      1      
iter:  34  19:57:58  -7.39  -5.57  -611.271821    2      1      
iter:  35  19:59:45  -7.12  -5.60  -611.271753    2      1      
iter:  36  20:01:31  -7.86  -5.58  -611.271755    2      1      

Converged after 36 iterations.

Dipole moment: (-53.288406, -25.160344, -0.488508) |e|*Ang

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

Kinetic:       +657.563818
Potential:     -811.011580
External:        +0.000000
XC:            -488.734207
Entropy (-ST):   -0.418331
Local:          +31.119379
--------------------------
Free energy:   -611.480921
Extrapolated:  -611.271755

Fermi level: -7.15254

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.46173    0.21257
  0   296     -7.38831    0.20301
  0   297     -7.05656    0.06154
  0   298     -7.00714    0.04209

  1   295     -7.43502    0.41956
  1   296     -7.43116    0.41863
  1   297     -7.06783    0.13335
  1   298     -7.03178    0.10228



Forces in eV/Ang:
  0 O    -0.00000    0.00446    2.13653
  1 Ti    0.00000   -0.04572   -3.34308
  2 Ti    0.00000   -0.00276    3.08617
  3 O    -2.41491    0.00200   -0.97701
  4 O     2.41491    0.00200   -0.97701
  5 O     0.00000   -0.00351    1.15890
  6 O    -0.00000    0.00523   -1.69003
  7 Ti    0.00000   -0.00422    2.08486
  8 Ti   -0.00000    0.02689   -0.96836
  9 O    -0.77797    0.06775    0.06427
 10 O     0.77797    0.06775    0.06427
 11 O     0.00000   -0.01267   -1.04232
 12 O    -0.00000    0.01663    0.10246
 13 Ti    0.00000   -0.09059   -0.11023
 14 Ti    0.00000   -0.02842   -0.05089
 15 O     0.02392    0.00111    0.02538
 16 O    -0.02392    0.00111    0.02538
 17 O    -0.00000    0.08071   -0.01200
 18 O    -0.00000    0.01043    0.04418
 19 Ti   -0.00000    0.20158    0.14010
 20 Ir    0.00000   -0.39242   -0.80984
 21 O    -0.18124    0.12089    0.14779
 22 O     0.18124    0.12089    0.14779
 23 O    -0.00000    0.10488   -0.20864
 24 O     0.00000   -0.00955    2.12518
 25 Ti   -0.00000    0.02418   -3.35324
 26 Ti   -0.00000    0.00315    3.08376
 27 O    -2.41247   -0.00053   -0.97547
 28 O     2.41247   -0.00053   -0.97547
 29 O     0.00000   -0.01657    1.06084
 30 O     0.00000   -0.00671   -1.68768
 31 Ti   -0.00000    0.02558    2.11280
 32 Ti   -0.00000    0.09518   -1.15113
 33 O    -0.83547   -0.04523    0.10553
 34 O     0.83547   -0.04523    0.10553
 35 O     0.00000   -0.02205   -1.02459
 36 O     0.00000   -0.03031    0.09525
 37 Ti   -0.00000    0.03646   -0.10303
 38 Ti   -0.00000    0.01036   -0.05039
 39 O     0.01740    0.01266    0.01362
 40 O    -0.01740    0.01266    0.01362
 41 O     0.00000   -0.00813    0.15252
 42 O    -0.00000    0.04342    0.07857
 43 Ti    0.00000   -0.25857    0.17312
 44 Ti    0.00000   -1.54748    3.43420
 45 O    -0.46972    0.18197    0.24111
 46 O     0.46972    0.18197    0.24111
 47 O    -0.00000    0.09444    0.00973
 48 O    -0.00000    0.00433    2.12145
 49 Ti   -0.00000    0.02230   -3.30686
 50 Ti    0.00000   -0.00000    3.08621
 51 O    -2.41626   -0.00158   -0.97709
 52 O     2.41626   -0.00158   -0.97709
 53 O    -0.00000    0.01654    0.99164
 54 O    -0.00000    0.00286   -1.68635
 55 Ti    0.00000   -0.01842    2.10795
 56 Ti    0.00000   -0.13022   -1.03548
 57 O    -0.79954   -0.03787    0.06610
 58 O     0.79954   -0.03787    0.06610
 59 O    -0.00000    0.05064   -1.01110
 60 O    -0.00000    0.02084    0.08285
 61 Ti    0.00000   -0.00091   -0.10554
 62 Ti   -0.00000    0.02496   -0.05526
 63 O     0.01922   -0.01380    0.02591
 64 O    -0.01922   -0.01380    0.02591
 65 O     0.00000   -0.03597    0.16951
 66 O     0.00000   -0.05404    0.01857
 67 Ti   -0.00000    0.06892    0.00320
 68 Ti   -0.00000    0.55678   -0.12052
 69 O    -0.27375   -0.44045    0.29096
 70 O     0.27375   -0.44045    0.29096
 71 O     0.00000   -0.15992   -0.03783
 72 N     0.00000   -0.76557    0.82844
 73 N    -0.00000    0.02381   -0.47303
 74 O    -0.00000    2.26785   -4.27287

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.174354   24.877385    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.258091   24.253004    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.111276   23.779534    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:06:01  -2.29   +inf  -611.275408    3      1      
iter:   2  20:08:08  -3.06  -3.55  -611.300498    3      1      
iter:   3  20:10:16  -3.48  -3.48  -611.289274    3      1      
iter:   4  20:12:23  -3.73  -3.71  -611.290331    2      1      
iter:   5  20:14:34  -3.80  -3.68  -611.283118    3      1      
iter:   6  20:16:43  -3.57  -3.95  -611.283890    3      1      
iter:   7  20:18:54  -4.32  -4.09  -611.283044    3      1      
iter:   8  20:21:03  -4.46  -4.24  -611.284264    2      1      
iter:   9  20:23:11  -4.42  -4.38  -611.283943    2      1      
iter:  10  20:25:22  -4.99  -4.41  -611.284011    2      1      
iter:  11  20:27:33  -5.04  -4.49  -611.283956    2      1      
iter:  12  20:29:39  -5.56  -4.53  -611.284252    2      1      
iter:  13  20:31:45  -5.72  -4.84  -611.283887    2      1      
iter:  14  20:33:49  -5.66  -4.85  -611.284399    2      1      
iter:  15  20:35:53  -6.06  -4.77  -611.284101    2      1      
iter:  16  20:37:58  -6.02  -4.93  -611.284069    2      1      
iter:  17  20:40:02  -6.76  -5.05  -611.284061    2      1      
iter:  18  20:42:00  -6.86  -5.19  -611.284186    2      1      
iter:  19  20:43:47  -6.53  -5.20  -611.283946    2      1      
iter:  20  20:45:34  -7.12  -5.20  -611.284054    2      1      
iter:  21  20:47:21  -6.99  -5.41  -611.284076    2      1      
iter:  22  20:49:08  -7.76  -5.52  -611.284118    2      1      

Converged after 22 iterations.

Dipole moment: (-53.288423, -25.169065, -0.495000) |e|*Ang

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

Kinetic:       +657.573033
Potential:     -811.057842
External:        +0.000000
XC:            -488.711143
Entropy (-ST):   -0.419072
Local:          +31.121370
--------------------------
Free energy:   -611.493654
Extrapolated:  -611.284118

Fermi level: -7.15856

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.46777    0.21257
  0   296     -7.39435    0.20301
  0   297     -7.06268    0.06158
  0   298     -7.01353    0.04221

  1   295     -7.44105    0.41956
  1   296     -7.43720    0.41864
  1   297     -7.07387    0.13337
  1   298     -7.03825    0.10263



Forces in eV/Ang:
  0 O    -0.00000    0.00447    2.13672
  1 Ti    0.00000   -0.04581   -3.34334
  2 Ti    0.00000   -0.00277    3.08579
  3 O    -2.41491    0.00200   -0.97684
  4 O     2.41491    0.00200   -0.97684
  5 O     0.00000   -0.00348    1.15948
  6 O    -0.00000    0.00524   -1.68983
  7 Ti    0.00000   -0.00427    2.08483
  8 Ti   -0.00000    0.02685   -0.96928
  9 O    -0.77807    0.06785    0.06441
 10 O     0.77807    0.06785    0.06441
 11 O     0.00000   -0.01264   -1.04246
 12 O    -0.00000    0.01713    0.10489
 13 Ti    0.00000   -0.09331   -0.10977
 14 Ti    0.00000   -0.02881   -0.05024
 15 O     0.02412    0.00132    0.02517
 16 O    -0.02412    0.00132    0.02517
 17 O    -0.00000    0.07231   -0.00811
 18 O    -0.00000    0.01032    0.04283
 19 Ti   -0.00000    0.19950    0.14430
 20 Ir    0.00000   -0.36318   -0.86378
 21 O    -0.18284    0.12543    0.15657
 22 O     0.18284    0.12543    0.15657
 23 O    -0.00000    0.10515   -0.20978
 24 O     0.00000   -0.00956    2.12535
 25 Ti   -0.00000    0.02421   -3.35356
 26 Ti   -0.00000    0.00315    3.08338
 27 O    -2.41247   -0.00054   -0.97530
 28 O     2.41247   -0.00054   -0.97530
 29 O     0.00000   -0.01661    1.06137
 30 O     0.00000   -0.00672   -1.68749
 31 Ti   -0.00000    0.02559    2.11277
 32 Ti   -0.00000    0.09523   -1.15185
 33 O    -0.83559   -0.04525    0.10568
 34 O     0.83559   -0.04525    0.10568
 35 O     0.00000   -0.02209   -1.02481
 36 O     0.00000   -0.03104    0.09686
 37 Ti   -0.00000    0.03944   -0.10613
 38 Ti   -0.00000    0.01070   -0.04932
 39 O     0.01802    0.01254    0.01348
 40 O    -0.01802    0.01254    0.01348
 41 O     0.00000   -0.00974    0.15283
 42 O    -0.00000    0.04265    0.07695
 43 Ti    0.00000   -0.25754    0.17694
 44 Ti    0.00000   -1.53008    3.45908
 45 O    -0.47007    0.17409    0.24556
 46 O     0.47007    0.17409    0.24556
 47 O    -0.00000    0.09338    0.00807
 48 O    -0.00000    0.00433    2.12159
 49 Ti   -0.00000    0.02236   -3.30709
 50 Ti    0.00000   -0.00000    3.08583
 51 O    -2.41626   -0.00158   -0.97693
 52 O     2.41626   -0.00158   -0.97693
 53 O    -0.00000    0.01655    0.99200
 54 O    -0.00000    0.00286   -1.68614
 55 Ti    0.00000   -0.01836    2.10794
 56 Ti    0.00000   -0.13023   -1.03566
 57 O    -0.79968   -0.03795    0.06625
 58 O     0.79968   -0.03795    0.06625
 59 O    -0.00000    0.05061   -1.01145
 60 O    -0.00000    0.02091    0.08282
 61 Ti   -0.00000    0.00029   -0.10485
 62 Ti   -0.00000    0.02499   -0.05407
 63 O     0.01950   -0.01399    0.02573
 64 O    -0.01950   -0.01399    0.02573
 65 O     0.00000   -0.03562    0.16817
 66 O     0.00000   -0.05346    0.01706
 67 Ti   -0.00000    0.06915    0.00695
 68 Ti   -0.00000    0.54910   -0.11598
 69 O    -0.27353   -0.43785    0.28781
 70 O     0.27353   -0.43785    0.28781
 71 O     0.00000   -0.15837   -0.03882
 72 N     0.00000   -0.73606    0.78036
 73 N    -0.00000    0.07101   -0.38238
 74 O    -0.00000    2.22150   -4.27674

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.175115   24.907130    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.252370   24.292593    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.115683   23.780757    ( 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  20:53:56  -2.27   +inf  -611.286918    3      1      
iter:   2  20:56:00  -3.03  -3.50  -611.316381    3      1      
iter:   3  20:58:11  -3.44  -3.44  -611.302455    3      1      
iter:   4  21:00:16  -3.70  -3.72  -611.303204    2      1      
iter:   5  21:02:21  -3.94  -3.70  -611.297588    3      1      
iter:   6  21:04:27  -3.64  -3.91  -611.297088    3      1      
iter:   7  21:06:31  -4.30  -4.05  -611.295678    3      1      
iter:   8  21:08:37  -4.53  -4.14  -611.297165    2      1      
iter:   9  21:10:38  -4.36  -4.36  -611.296922    2      1      
iter:  10  21:12:39  -4.94  -4.44  -611.297071    2      1      
iter:  11  21:14:40  -5.24  -4.47  -611.297013    2      1      
iter:  12  21:16:42  -5.52  -4.49  -611.297824    2      1      
iter:  13  21:18:52  -5.90  -4.59  -611.297143    2      1      
iter:  14  21:21:03  -6.00  -4.69  -611.297556    2      1      
iter:  15  21:23:12  -6.25  -4.80  -611.297211    2      1      
iter:  16  21:25:22  -6.45  -4.91  -611.297176    2      1      
iter:  17  21:27:31  -6.63  -4.94  -611.297242    2      1      
iter:  18  21:29:41  -6.80  -5.13  -611.297428    2      1      
iter:  19  21:31:52  -6.98  -5.14  -611.297130    2      1      
iter:  20  21:34:00  -7.12  -5.29  -611.297292    2      1      
iter:  21  21:36:09  -7.37  -5.41  -611.297223    2      1      
iter:  22  21:38:20  -7.54  -5.63  -611.297267    2      1      

Converged after 22 iterations.

Dipole moment: (-53.288441, -25.175557, -0.501462) |e|*Ang

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

Kinetic:       +657.551990
Potential:     -811.070261
External:        +0.000000
XC:            -488.686508
Entropy (-ST):   -0.419858
Local:          +31.117442
--------------------------
Free energy:   -611.507196
Extrapolated:  -611.297267

Fermi level: -7.16454

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.47363    0.21256
  0   296     -7.40025    0.20300
  0   297     -7.06878    0.06164
  0   298     -7.01985    0.04233

  1   295     -7.44694    0.41954
  1   296     -7.44310    0.41862
  1   297     -7.07990    0.13342
  1   298     -7.04465    0.10296



Forces in eV/Ang:
  0 O    -0.00000    0.00448    2.13714
  1 Ti    0.00000   -0.04589   -3.34361
  2 Ti    0.00000   -0.00276    3.08574
  3 O    -2.41481    0.00200   -0.97678
  4 O     2.41481    0.00200   -0.97678
  5 O     0.00000   -0.00345    1.15956
  6 O    -0.00000    0.00525   -1.68995
  7 Ti    0.00000   -0.00428    2.08476
  8 Ti   -0.00000    0.02684   -0.97014
  9 O    -0.77821    0.06796    0.06435
 10 O     0.77821    0.06796    0.06435
 11 O     0.00000   -0.01260   -1.04264
 12 O    -0.00000    0.01764    0.10700
 13 Ti    0.00000   -0.09553   -0.10922
 14 Ti    0.00000   -0.02925   -0.04947
 15 O     0.02433    0.00150    0.02501
 16 O    -0.02433    0.00150    0.02501
 17 O    -0.00000    0.06449   -0.00624
 18 O    -0.00000    0.01004    0.04177
 19 Ti   -0.00000    0.19770    0.14699
 20 Ir    0.00000   -0.33505   -0.90554
 21 O    -0.18443    0.12962    0.16505
 22 O     0.18443    0.12962    0.16505
 23 O    -0.00000    0.10600   -0.21140
 24 O     0.00000   -0.00957    2.12575
 25 Ti   -0.00000    0.02424   -3.35388
 26 Ti   -0.00000    0.00315    3.08332
 27 O    -2.41237   -0.00054   -0.97524
 28 O     2.41237   -0.00054   -0.97524
 29 O     0.00000   -0.01666    1.06138
 30 O     0.00000   -0.00674   -1.68761
 31 Ti   -0.00000    0.02559    2.11269
 32 Ti   -0.00000    0.09523   -1.15261
 33 O    -0.83575   -0.04528    0.10565
 34 O     0.83575   -0.04528    0.10565
 35 O     0.00000   -0.02214   -1.02506
 36 O     0.00000   -0.03176    0.09836
 37 Ti   -0.00000    0.04190   -0.10879
 38 Ti   -0.00000    0.01109   -0.04814
 39 O     0.01866    0.01246    0.01334
 40 O    -0.01866    0.01246    0.01334
 41 O     0.00000   -0.01112    0.15352
 42 O    -0.00000    0.04211    0.07574
 43 Ti    0.00000   -0.25664    0.18086
 44 Ti    0.00000   -1.51638    3.48001
 45 O    -0.47094    0.16720    0.25115
 46 O     0.47094    0.16720    0.25115
 47 O    -0.00000    0.09205    0.00619
 48 O    -0.00000    0.00434    2.12196
 49 Ti   -0.00000    0.02242   -3.30736
 50 Ti    0.00000    0.00000    3.08575
 51 O    -2.41616   -0.00158   -0.97687
 52 O     2.41616   -0.00158   -0.97687
 53 O    -0.00000    0.01657    0.99186
 54 O    -0.00000    0.00286   -1.68627
 55 Ti    0.00000   -0.01835    2.10788
 56 Ti    0.00000   -0.13021   -1.03591
 57 O    -0.79984   -0.03803    0.06619
 58 O     0.79984   -0.03803    0.06619
 59 O    -0.00000    0.05060   -1.01181
 60 O    -0.00000    0.02099    0.08280
 61 Ti   -0.00000    0.00133   -0.10395
 62 Ti   -0.00000    0.02501   -0.05265
 63 O     0.01981   -0.01415    0.02566
 64 O    -0.01981   -0.01415    0.02566
 65 O     0.00000   -0.03534    0.16742
 66 O     0.00000   -0.05296    0.01607
 67 Ti   -0.00000    0.06932    0.00899
 68 Ti   -0.00000    0.54207   -0.11317
 69 O    -0.27376   -0.43607    0.28441
 70 O     0.27376   -0.43607    0.28441
 71 O     0.00000   -0.15710   -0.04144
 72 N     0.00000   -0.70530    0.76587
 73 N    -0.00000    0.12628   -0.25925
 74 O    -0.00000    2.17562   -4.28934

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.176262   24.936742    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.246844   24.332209    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.119981   23.781682    ( 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  21:45:53  -2.28   +inf  -611.300304    3      1      
iter:   2  21:48:04  -3.03  -3.53  -611.326794    3      1      
iter:   3  21:50:15  -3.43  -3.47  -611.314557    3      1      
iter:   4  21:52:24  -3.69  -3.74  -611.315299    2      1      
iter:   5  21:54:32  -3.88  -3.72  -611.309396    3      1      
iter:   6  21:56:43  -3.55  -3.94  -611.309260    3      1      
iter:   7  21:58:44  -4.27  -4.08  -611.308659    2      1      
iter:   8  22:00:50  -4.56  -4.20  -611.309558    2      1      
iter:   9  22:02:57  -4.36  -4.36  -611.309325    2      1      
iter:  10  22:05:02  -4.97  -4.39  -611.309613    2      1      
iter:  11  22:07:07  -4.98  -4.47  -611.309451    2      1      
iter:  12  22:09:12  -5.60  -4.52  -611.310091    2      1      
iter:  13  22:11:17  -5.84  -4.70  -611.309645    2      1      
iter:  14  22:13:22  -6.07  -4.86  -611.309861    2      1      
iter:  15  22:15:23  -6.26  -4.90  -611.309487    2      1      
iter:  16  22:17:14  -6.18  -4.87  -611.309857    2      1      
iter:  17  22:19:03  -6.65  -5.03  -611.309652    2      1      
iter:  18  22:20:51  -6.69  -5.12  -611.309707    2      1      
iter:  19  22:23:01  -7.15  -5.18  -611.309668    2      1      
iter:  20  22:25:10  -7.19  -5.30  -611.309770    2      1      
iter:  21  22:27:22  -7.48  -5.41  -611.309671    2      1      

Converged after 21 iterations.

Dipole moment: (-53.288454, -25.182244, -0.507692) |e|*Ang

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

Kinetic:       +657.521465
Potential:     -811.079542
External:        +0.000000
XC:            -488.659113
Entropy (-ST):   -0.420597
Local:          +31.117818
--------------------------
Free energy:   -611.519970
Extrapolated:  -611.309671

Fermi level: -7.17048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.47945    0.21255
  0   296     -7.40607    0.20298
  0   297     -7.07486    0.06169
  0   298     -7.02611    0.04244

  1   295     -7.45274    0.41951
  1   296     -7.44892    0.41859
  1   297     -7.08590    0.13347
  1   298     -7.05098    0.10327



Forces in eV/Ang:
  0 O    -0.00000    0.00449    2.13690
  1 Ti    0.00000   -0.04598   -3.34393
  2 Ti    0.00000   -0.00277    3.08525
  3 O    -2.41474    0.00200   -0.97687
  4 O     2.41474    0.00200   -0.97687
  5 O     0.00000   -0.00342    1.15990
  6 O    -0.00000    0.00526   -1.68986
  7 Ti    0.00000   -0.00438    2.08490
  8 Ti   -0.00000    0.02676   -0.97089
  9 O    -0.77830    0.06802    0.06438
 10 O     0.77830    0.06802    0.06438
 11 O     0.00000   -0.01258   -1.04285
 12 O    -0.00000    0.01800    0.10869
 13 Ti    0.00000   -0.09805   -0.10902
 14 Ti    0.00000   -0.02962   -0.04900
 15 O     0.02443    0.00158    0.02471
 16 O    -0.02443    0.00158    0.02471
 17 O    -0.00000    0.05717   -0.00357
 18 O    -0.00000    0.01001    0.04062
 19 Ti   -0.00000    0.19696    0.15000
 20 Ir    0.00000   -0.30960   -0.94881
 21 O    -0.18587    0.13313    0.17242
 22 O     0.18587    0.13313    0.17242
 23 O    -0.00000    0.10593   -0.21287
 24 O     0.00000   -0.00959    2.12550
 25 Ti   -0.00000    0.02427   -3.35426
 26 Ti   -0.00000    0.00316    3.08284
 27 O    -2.41229   -0.00054   -0.97532
 28 O     2.41229   -0.00054   -0.97532
 29 O     0.00000   -0.01669    1.06165
 30 O     0.00000   -0.00675   -1.68753
 31 Ti   -0.00000    0.02563    2.11276
 32 Ti   -0.00000    0.09533   -1.15321
 33 O    -0.83583   -0.04529    0.10567
 34 O     0.83583   -0.04529    0.10567
 35 O     0.00000   -0.02216   -1.02533
 36 O     0.00000   -0.03232    0.09950
 37 Ti   -0.00000    0.04436   -0.11168
 38 Ti   -0.00000    0.01142   -0.04747
 39 O     0.01907    0.01237    0.01313
 40 O    -0.01907    0.01237    0.01313
 41 O     0.00000   -0.01250    0.15356
 42 O    -0.00000    0.04131    0.07418
 43 Ti    0.00000   -0.25591    0.18342
 44 Ti    0.00000   -1.49940    3.49843
 45 O    -0.47035    0.16077    0.25350
 46 O     0.47035    0.16077    0.25350
 47 O    -0.00000    0.09122    0.00431
 48 O    -0.00000    0.00434    2.12169
 49 Ti   -0.00000    0.02247   -3.30765
 50 Ti    0.00000   -0.00000    3.08528
 51 O    -2.41609   -0.00158   -0.97695
 52 O     2.41609   -0.00158   -0.97695
 53 O    -0.00000    0.01657    0.99200
 54 O    -0.00000    0.00286   -1.68618
 55 Ti    0.00000   -0.01827    2.10804
 56 Ti    0.00000   -0.13022   -1.03598
 57 O    -0.79994   -0.03809    0.06624
 58 O     0.79994   -0.03809    0.06624
 59 O    -0.00000    0.05057   -1.01215
 60 O    -0.00000    0.02101    0.08263
 61 Ti   -0.00000    0.00273   -0.10375
 62 Ti   -0.00000    0.02505   -0.05183
 63 O     0.01999   -0.01425    0.02539
 64 O    -0.01999   -0.01425    0.02539
 65 O     0.00000   -0.03488    0.16592
 66 O     0.00000   -0.05241    0.01435
 67 Ti   -0.00000    0.06886    0.01166
 68 Ti   -0.00000    0.53563   -0.10950
 69 O    -0.27371   -0.43379    0.28182
 70 O     0.27371   -0.43379    0.28182
 71 O     0.00000   -0.15566   -0.04327
 72 N     0.00000   -0.72940    0.63754
 73 N    -0.00000    0.17352   -0.30412
 74 O    -0.00000    2.13524   -4.31174

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.178293   24.919695    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.250137   24.313962    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.115515   23.782151    ( 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  22:40:34  -2.87   +inf  -611.303811    3      1      
iter:   2  22:42:43  -3.67  -3.61  -611.279845    3      1      
iter:   3  22:44:53  -4.12  -3.53  -611.292085    3      1      
iter:   4  22:47:04  -4.47  -3.99  -611.291518    2      1      
iter:   5  22:49:13  -4.72  -3.99  -611.291518    2      1      
iter:   6  22:51:23  -4.13  -3.98  -611.292085    3      1      
iter:   7  22:53:32  -4.80  -4.13  -611.292226    2      1      
iter:   8  22:55:42  -4.95  -4.24  -611.291228    2      1      
iter:   9  22:57:51  -5.03  -4.45  -611.291424    2      1      
iter:  10  23:00:01  -5.48  -4.50  -611.290637    2      1      
iter:  11  23:02:10  -5.39  -4.64  -611.291240    2      1      
iter:  12  23:04:20  -5.56  -4.64  -611.290614    2      1      
iter:  13  23:06:31  -6.21  -4.78  -611.290693    2      1      
iter:  14  23:08:39  -6.25  -4.86  -611.290897    2      1      
iter:  15  23:10:49  -6.18  -5.06  -611.291170    2      1      
iter:  16  23:12:57  -6.38  -5.00  -611.290993    2      1      
iter:  17  23:14:57  -6.92  -5.12  -611.290931    1      1      
iter:  18  23:17:03  -7.19  -5.16  -611.290906    2      1      
iter:  19  23:19:09  -7.19  -5.17  -611.290910    2      1      
iter:  20  23:21:14  -6.78  -5.19  -611.290817    2      1      
iter:  21  23:23:18  -7.50  -5.49  -611.290868    2      1      

Converged after 21 iterations.

Dipole moment: (-53.288460, -25.176147, -0.504295) |e|*Ang

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

Kinetic:       +657.585854
Potential:     -811.103492
External:        +0.000000
XC:            -488.678652
Entropy (-ST):   -0.420374
Local:          +31.115609
--------------------------
Free energy:   -611.501055
Extrapolated:  -611.290868

Fermi level: -7.16720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.47664    0.21259
  0   296     -7.40286    0.20299
  0   297     -7.07142    0.06163
  0   298     -7.02283    0.04244

  1   295     -7.44964    0.41955
  1   296     -7.44568    0.41860
  1   297     -7.08257    0.13343
  1   298     -7.04762    0.10322



Forces in eV/Ang:
  0 O    -0.00000    0.00448    2.13695
  1 Ti    0.00000   -0.04594   -3.34417
  2 Ti    0.00000   -0.00277    3.08513
  3 O    -2.41482    0.00200   -0.97692
  4 O     2.41482    0.00200   -0.97692
  5 O     0.00000   -0.00343    1.16015
  6 O    -0.00000    0.00526   -1.68968
  7 Ti    0.00000   -0.00438    2.08483
  8 Ti   -0.00000    0.02677   -0.97070
  9 O    -0.77832    0.06798    0.06450
 10 O     0.77832    0.06798    0.06450
 11 O     0.00000   -0.01259   -1.04240
 12 O    -0.00000    0.01775    0.10804
 13 Ti    0.00000   -0.09609   -0.10945
 14 Ti    0.00000   -0.02948   -0.04996
 15 O     0.02431    0.00137    0.02497
 16 O    -0.02431    0.00137    0.02497
 17 O    -0.00000    0.06119   -0.00607
 18 O    -0.00000    0.01035    0.04175
 19 Ti   -0.00000    0.19845    0.14833
 20 Ir    0.00000   -0.32459   -0.92329
 21 O    -0.18581    0.13049    0.16949
 22 O     0.18581    0.13049    0.16949
 23 O    -0.00000    0.10638   -0.21198
 24 O     0.00000   -0.00959    2.12558
 25 Ti   -0.00000    0.02426   -3.35448
 26 Ti   -0.00000    0.00316    3.08273
 27 O    -2.41237   -0.00054   -0.97537
 28 O     2.41237   -0.00054   -0.97537
 29 O     0.00000   -0.01667    1.06195
 30 O     0.00000   -0.00674   -1.68735
 31 Ti   -0.00000    0.02564    2.11269
 32 Ti   -0.00000    0.09531   -1.15309
 33 O    -0.83585   -0.04527    0.10578
 34 O     0.83585   -0.04527    0.10578
 35 O     0.00000   -0.02212   -1.02479
 36 O     0.00000   -0.03187    0.09923
 37 Ti   -0.00000    0.04235   -0.11035
 38 Ti   -0.00000    0.01101   -0.04895
 39 O     0.01869    0.01254    0.01332
 40 O    -0.01869    0.01254    0.01332
 41 O     0.00000   -0.01136    0.15395
 42 O    -0.00000    0.04201    0.07561
 43 Ti    0.00000   -0.25817    0.18213
 44 Ti    0.00000   -1.52036    3.49519
 45 O    -0.47226    0.16731    0.25304
 46 O     0.47226    0.16731    0.25304
 47 O    -0.00000    0.09263    0.00578
 48 O    -0.00000    0.00434    2.12177
 49 Ti   -0.00000    0.02244   -3.30791
 50 Ti    0.00000   -0.00001    3.08517
 51 O    -2.41617   -0.00158   -0.97700
 52 O     2.41617   -0.00158   -0.97700
 53 O    -0.00000    0.01657    0.99237
 54 O    -0.00000    0.00285   -1.68601
 55 Ti    0.00000   -0.01828    2.10795
 56 Ti    0.00000   -0.13023   -1.03614
 57 O    -0.79995   -0.03805    0.06635
 58 O     0.79995   -0.03805    0.06635
 59 O    -0.00000    0.05056   -1.01155
 60 O    -0.00000    0.02091    0.08320
 61 Ti   -0.00000    0.00190   -0.10508
 62 Ti   -0.00000    0.02534   -0.05325
 63 O     0.01997   -0.01415    0.02555
 64 O    -0.01997   -0.01415    0.02555
 65 O     0.00000   -0.03531    0.16801
 66 O     0.00000   -0.05312    0.01585
 67 Ti   -0.00000    0.06978    0.00985
 68 Ti   -0.00000    0.54402   -0.11337
 69 O    -0.27573   -0.43848    0.28519
 70 O     0.27573   -0.43848    0.28519
 71 O     0.00000   -0.15779   -0.04277
 72 N     0.00000   -0.68681    0.77257
 73 N    -0.00000    0.06932   -0.33538
 74 O    -0.00000    2.16761   -4.30250

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.181949   24.882873    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.253939   24.278001    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.104284   23.783544    ( 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  -2.25   +inf  -611.269537    2      1      
iter:   2  23:55:20  -3.05  -3.30  -611.225154    3      1      
iter:   3  23:57:33  -3.52  -3.25  -611.247394    3      1      
iter:   4  23:59:44  -3.87  -3.64  -611.244453    2      1      
iter:   5  00:01:55  -4.14  -3.67  -611.244311    2      1      
iter:   6  00:04:07  -3.38  -3.70  -611.246273    3      1      
iter:   7  00:06:18  -3.83  -3.82  -611.242430    3      1      
iter:   8  00:08:30  -3.50  -3.93  -611.242574    2      1      
iter:   9  00:10:43  -3.46  -3.86  -611.240262    2      1      
iter:  10  00:12:57  -4.39  -4.04  -611.240246    2      1      
iter:  11  00:14:54  -4.27  -4.21  -611.239775    2      1      
iter:  12  00:16:50  -5.16  -4.37  -611.240739    2      1      
iter:  13  00:18:46  -4.85  -4.39  -611.239517    2      1      
iter:  14  00:20:42  -5.72  -4.42  -611.239799    2      1      
iter:  15  00:22:38  -4.08  -4.49  -611.240747    2      1      
iter:  16  00:24:35  -4.23  -4.25  -611.239826    2      1      
iter:  17  00:26:32  -5.46  -4.59  -611.240108    2      1      
iter:  18  00:28:20  -4.57  -4.54  -611.239740    2      1      
iter:  19  00:30:02  -5.46  -4.77  -611.239989    2      1      
iter:  20  00:31:44  -5.50  -4.77  -611.239712    2      1      
iter:  21  00:33:27  -5.42  -4.99  -611.240257    2      1      
iter:  22  00:35:09  -5.47  -5.01  -611.239861    2      1      
iter:  23  00:36:51  -6.76  -5.15  -611.239949    2      1      
iter:  24  00:38:34  -7.02  -5.28  -611.239949    2      1      
iter:  25  00:40:24  -6.87  -5.34  -611.239893    2      1      
iter:  26  00:42:15  -7.15  -5.36  -611.239914    2      1      
iter:  27  00:44:05  -6.70  -5.52  -611.239937    2      1      
iter:  28  00:45:56  -7.73  -5.74  -611.239940    2      1      

Converged after 28 iterations.

Dipole moment: (-53.288447, -25.165713, -0.498003) |e|*Ang

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

Kinetic:       +657.699009
Potential:     -811.139918
External:        +0.000000
XC:            -488.707033
Entropy (-ST):   -0.419969
Local:          +31.117987
--------------------------
Free energy:   -611.449924
Extrapolated:  -611.239940

Fermi level: -7.16114

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.47138    0.21266
  0   296     -7.39710    0.20304
  0   297     -7.06506    0.06149
  0   298     -7.01685    0.04246

  1   295     -7.44399    0.41964
  1   296     -7.43990    0.41867
  1   297     -7.07643    0.13335
  1   298     -7.04144    0.10312



Forces in eV/Ang:
  0 O    -0.00000    0.00447    2.13735
  1 Ti    0.00000   -0.04585   -3.34402
  2 Ti    0.00000   -0.00277    3.08529
  3 O    -2.41509    0.00200   -0.97678
  4 O     2.41509    0.00200   -0.97678
  5 O     0.00000   -0.00346    1.16023
  6 O    -0.00000    0.00525   -1.68926
  7 Ti    0.00000   -0.00431    2.08418
  8 Ti   -0.00000    0.02681   -0.97090
  9 O    -0.77818    0.06789    0.06460
 10 O     0.77818    0.06789    0.06460
 11 O     0.00000   -0.01263   -1.04159
 12 O    -0.00000    0.01714    0.10653
 13 Ti    0.00000   -0.09169   -0.11044
 14 Ti    0.00000   -0.02891   -0.05216
 15 O     0.02390    0.00092    0.02556
 16 O    -0.02390    0.00092    0.02556
 17 O    -0.00000    0.07042   -0.01343
 18 O    -0.00000    0.01088    0.04452
 19 Ti   -0.00000    0.20243    0.14403
 20 Ir    0.00000   -0.35944   -0.88148
 21 O    -0.18447    0.12300    0.16142
 22 O     0.18447    0.12300    0.16142
 23 O    -0.00000    0.10675   -0.21257
 24 O     0.00000   -0.00957    2.12599
 25 Ti   -0.00000    0.02423   -3.35425
 26 Ti   -0.00000    0.00315    3.08288
 27 O    -2.41265   -0.00054   -0.97523
 28 O     2.41265   -0.00054   -0.97523
 29 O     0.00000   -0.01662    1.06211
 30 O     0.00000   -0.00674   -1.68693
 31 Ti   -0.00000    0.02560    2.11206
 32 Ti   -0.00000    0.09526   -1.15346
 33 O    -0.83569   -0.04526    0.10587
 34 O     0.83569   -0.04526    0.10587
 35 O     0.00000   -0.02206   -1.02390
 36 O     0.00000   -0.03088    0.09848
 37 Ti   -0.00000    0.03822   -0.10695
 38 Ti   -0.00000    0.01037   -0.05162
 39 O     0.01777    0.01289    0.01378
 40 O    -0.01777    0.01289    0.01378
 41 O     0.00000   -0.00870    0.15594
 42 O    -0.00000    0.04396    0.07930
 43 Ti    0.00000   -0.26226    0.17752
 44 Ti    0.00000   -1.56550    3.48782
 45 O    -0.47635    0.18514    0.24859
 46 O     0.47635    0.18514    0.24859
 47 O    -0.00000    0.09629    0.00863
 48 O    -0.00000    0.00434    2.12221
 49 Ti   -0.00000    0.02237   -3.30778
 50 Ti    0.00000    0.00000    3.08533
 51 O    -2.41644   -0.00158   -0.97686
 52 O     2.41644   -0.00158   -0.97686
 53 O    -0.00000    0.01657    0.99272
 54 O    -0.00000    0.00287   -1.68560
 55 Ti    0.00000   -0.01833    2.10731
 56 Ti    0.00000   -0.13025   -1.03713
 57 O    -0.79978   -0.03796    0.06643
 58 O     0.79978   -0.03796    0.06643
 59 O    -0.00000    0.05058   -1.01060
 60 O    -0.00000    0.02076    0.08429
 61 Ti    0.00000   -0.00033   -0.10778
 62 Ti   -0.00000    0.02553   -0.05594
 63 O     0.01987   -0.01396    0.02627
 64 O    -0.01987   -0.01396    0.02627
 65 O     0.00000   -0.03658    0.17348
 66 O     0.00000   -0.05504    0.01898
 67 Ti   -0.00000    0.07052    0.00532
 68 Ti   -0.00000    0.56430   -0.12277
 69 O    -0.28066   -0.45070    0.29418
 70 O     0.28066   -0.45070    0.29418
 71 O     0.00000   -0.16288   -0.04120
 72 N     0.00000   -0.56578    0.91334
 73 N     0.00000   -0.04349   -0.45712
 74 O    -0.00000    2.27268   -4.32736

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.188251   24.881144    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.254912   24.282565    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.103142   23.787199    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:57:57  -3.44   +inf  -611.197882    3      1      
iter:   2  00:59:57  -3.77  -3.26  -611.254677    3      1      
iter:   3  01:01:56  -4.25  -3.30  -611.217365    3      1      
iter:   4  01:03:53  -4.50  -3.92  -611.214179    3      1      
iter:   5  01:05:49  -4.60  -4.15  -611.216515    2      1      
iter:   6  01:07:46  -4.59  -4.15  -611.207197    3      1      
iter:   7  01:09:43  -5.04  -3.90  -611.209850    2      1      
iter:   8  01:11:40  -5.28  -4.08  -611.213503    2      1      
iter:   9  01:13:36  -5.24  -4.56  -611.214111    2      1      
iter:  10  01:15:33  -5.64  -4.63  -611.213888    2      1      
iter:  11  01:17:30  -5.78  -4.69  -611.213989    2      1      
iter:  12  01:19:26  -5.85  -4.74  -611.214007    2      1      
iter:  13  01:21:14  -6.40  -4.81  -611.213830    2      1      
iter:  14  01:23:02  -6.48  -5.10  -611.213656    2      1      
iter:  15  01:24:47  -6.86  -5.18  -611.213935    2      1      
iter:  16  01:26:32  -7.05  -5.17  -611.213662    2      1      
iter:  17  01:28:16  -7.02  -5.39  -611.213690    2      1      
iter:  18  01:30:00  -7.66  -5.38  -611.213690    2      1      

Converged after 18 iterations.

Dipole moment: (-53.288443, -25.160619, -0.499278) |e|*Ang

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

Kinetic:       +657.468538
Potential:     -810.941240
External:        +0.000000
XC:            -488.645889
Entropy (-ST):   -0.420728
Local:          +31.115265
--------------------------
Free energy:   -611.424054
Extrapolated:  -611.213690

Fermi level: -7.16233

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.47313    0.21272
  0   296     -7.39824    0.20303
  0   297     -7.06625    0.06149
  0   298     -7.01848    0.04261

  1   295     -7.44527    0.41966
  1   296     -7.44102    0.41865
  1   297     -7.07776    0.13348
  1   298     -7.04298    0.10339



Forces in eV/Ang:
  0 O    -0.00000    0.00447    2.13744
  1 Ti    0.00000   -0.04585   -3.34475
  2 Ti    0.00000   -0.00277    3.08517
  3 O    -2.41533    0.00201   -0.97660
  4 O     2.41533    0.00201   -0.97660
  5 O     0.00000   -0.00345    1.16086
  6 O    -0.00000    0.00525   -1.68881
  7 Ti    0.00000   -0.00435    2.08361
  8 Ti   -0.00000    0.02680   -0.97158
  9 O    -0.77813    0.06788    0.06480
 10 O     0.77813    0.06788    0.06480
 11 O     0.00000   -0.01264   -1.04107
 12 O    -0.00000    0.01699    0.10676
 13 Ti    0.00000   -0.09012   -0.11137
 14 Ti    0.00000   -0.02873   -0.05376
 15 O     0.02368    0.00066    0.02564
 16 O    -0.02368    0.00066    0.02564
 17 O    -0.00000    0.07186   -0.01740
 18 O    -0.00000    0.01128    0.04548
 19 Ti   -0.00000    0.20442    0.14404
 20 Ir    0.00000   -0.36691   -0.88044
 21 O    -0.18461    0.12014    0.16140
 22 O     0.18461    0.12014    0.16140
 23 O    -0.00000    0.10744   -0.21465
 24 O     0.00000   -0.00957    2.12606
 25 Ti   -0.00000    0.02424   -3.35497
 26 Ti   -0.00000    0.00315    3.08276
 27 O    -2.41289   -0.00054   -0.97506
 28 O     2.41289   -0.00054   -0.97506
 29 O     0.00000   -0.01661    1.06275
 30 O     0.00000   -0.00675   -1.68649
 31 Ti   -0.00000    0.02563    2.11149
 32 Ti   -0.00000    0.09530   -1.15412
 33 O    -0.83563   -0.04525    0.10607
 34 O     0.83563   -0.04525    0.10607
 35 O     0.00000   -0.02204   -1.02341
 36 O     0.00000   -0.03056    0.09891
 37 Ti   -0.00000    0.03687   -0.10699
 38 Ti   -0.00000    0.01005   -0.05326
 39 O     0.01739    0.01307    0.01378
 40 O    -0.01739    0.01307    0.01378
 41 O     0.00000   -0.00760    0.15755
 42 O    -0.00000    0.04490    0.08056
 43 Ti    0.00000   -0.26473    0.17694
 44 Ti    0.00000   -1.57464    3.50884
 45 O    -0.47977    0.19626    0.25072
 46 O     0.47977    0.19626    0.25072
 47 O    -0.00000    0.09844    0.00883
 48 O    -0.00000    0.00435    2.12228
 49 Ti   -0.00000    0.02236   -3.30850
 50 Ti    0.00000    0.00000    3.08521
 51 O    -2.41669   -0.00158   -0.97668
 52 O     2.41669   -0.00158   -0.97668
 53 O    -0.00000    0.01657    0.99341
 54 O    -0.00000    0.00288   -1.68516
 55 Ti    0.00000   -0.01833    2.10680
 56 Ti    0.00000   -0.13031   -1.03789
 57 O    -0.79973   -0.03794    0.06664
 58 O     0.79973   -0.03794    0.06664
 59 O    -0.00000    0.05058   -1.01008
 60 O    -0.00000    0.02066    0.08501
 61 Ti    0.00000   -0.00108   -0.11012
 62 Ti   -0.00000    0.02568   -0.05779
 63 O     0.02000   -0.01387    0.02644
 64 O    -0.02000   -0.01387    0.02644
 65 O     0.00000   -0.03732    0.17660
 66 O     0.00000   -0.05600    0.02007
 67 Ti   -0.00000    0.07064    0.00514
 68 Ti   -0.00000    0.57464   -0.12662
 69 O    -0.28576   -0.45969    0.29709
 70 O     0.28576   -0.45969    0.29709
 71 O     0.00000   -0.16609   -0.04199
 72 N     0.00000   -0.70182    0.88976
 73 N    -0.00000    0.06569   -0.37602
 74 O    -0.00000    2.30630   -4.36596

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.204511   24.897412    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.255575   24.322560    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.105046   23.801410    ( 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  01:34:24  -2.19   +inf  -611.131702    3      1      
iter:   2  01:36:23  -2.62  -2.76  -611.297731    4      1      
iter:   3  01:38:23  -3.09  -2.89  -611.205560    4      1      
iter:   4  01:40:23  -3.30  -3.10  -611.134371    4      1      
iter:   5  01:42:22  -3.55  -3.53  -611.147291    3      1      
iter:   6  01:44:21  -3.57  -3.60  -611.188911    3      1      
iter:   7  01:46:19  -3.18  -3.20  -611.120636    4      1      
iter:   8  01:48:17  -3.88  -3.32  -611.151719    3      1      
iter:   9  01:50:15  -4.29  -3.67  -611.139323    3      1      
iter:  10  01:52:14  -4.57  -4.00  -611.139240    2      1      
iter:  11  01:54:11  -4.71  -4.09  -611.147128    3      1      
iter:  12  01:56:09  -4.62  -3.88  -611.139829    3      1      
iter:  13  01:58:05  -5.10  -4.29  -611.140170    2      1      
iter:  14  02:00:02  -5.44  -4.36  -611.140428    2      1      
iter:  15  02:01:59  -5.71  -4.50  -611.140356    2      1      
iter:  16  02:03:57  -5.86  -4.69  -611.140846    2      1      
iter:  17  02:05:54  -6.02  -4.65  -611.140339    2      1      
iter:  18  02:07:45  -6.22  -4.76  -611.140361    2      1      
iter:  19  02:09:30  -6.55  -4.80  -611.140133    2      1      
iter:  20  02:11:17  -7.03  -4.89  -611.140383    2      1      
iter:  21  02:13:05  -7.14  -5.05  -611.140449    2      1      
iter:  22  02:14:49  -7.16  -5.14  -611.140516    2      1      
iter:  23  02:16:33  -7.35  -5.31  -611.140380    2      1      
iter:  24  02:18:18  -7.52  -5.40  -611.140482    2      1      

Converged after 24 iterations.

Dipole moment: (-53.288522, -25.151764, -0.504349) |e|*Ang

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

Kinetic:       +657.074171
Potential:     -810.604769
External:        +0.000000
XC:            -488.504626
Entropy (-ST):   -0.423424
Local:          +31.106453
--------------------------
Free energy:   -611.352194
Extrapolated:  -611.140482

Fermi level: -7.16659

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.47947    0.21290
  0   296     -7.40300    0.20312
  0   297     -7.07052    0.06150
  0   298     -7.02439    0.04319

  1   295     -7.45036    0.41986
  1   296     -7.44569    0.41875
  1   297     -7.08242    0.13385
  1   298     -7.04864    0.10451



Forces in eV/Ang:
  0 O    -0.00000    0.00447    2.13878
  1 Ti    0.00000   -0.04592   -3.34581
  2 Ti    0.00000   -0.00277    3.08394
  3 O    -2.41536    0.00201   -0.97636
  4 O     2.41536    0.00201   -0.97636
  5 O     0.00000   -0.00343    1.16208
  6 O    -0.00000    0.00526   -1.68742
  7 Ti    0.00000   -0.00430    2.08228
  8 Ti   -0.00000    0.02674   -0.97495
  9 O    -0.77832    0.06795    0.06520
 10 O     0.77832    0.06795    0.06520
 11 O     0.00000   -0.01263   -1.03932
 12 O    -0.00000    0.01701    0.10985
 13 Ti    0.00000   -0.08594   -0.11193
 14 Ti    0.00000   -0.02865   -0.05635
 15 O     0.02316    0.00009    0.02650
 16 O    -0.02316    0.00009    0.02650
 17 O    -0.00000    0.07089   -0.02556
 18 O    -0.00000    0.01225    0.04948
 19 Ti   -0.00000    0.20983    0.14345
 20 Ir    0.00000   -0.37227   -0.91201
 21 O    -0.18655    0.11382    0.16988
 22 O     0.18655    0.11382    0.16988
 23 O    -0.00000    0.10970   -0.21856
 24 O     0.00000   -0.00956    2.12739
 25 Ti   -0.00000    0.02425   -3.35606
 26 Ti   -0.00000    0.00316    3.08153
 27 O    -2.41293   -0.00055   -0.97481
 28 O     2.41293   -0.00055   -0.97481
 29 O     0.00000   -0.01661    1.06403
 30 O     0.00000   -0.00677   -1.68512
 31 Ti   -0.00000    0.02557    2.11015
 32 Ti   -0.00000    0.09521   -1.15766
 33 O    -0.83581   -0.04526    0.10647
 34 O     0.83581   -0.04526    0.10647
 35 O     0.00000   -0.02199   -1.02172
 36 O     0.00000   -0.03007    0.10209
 37 Ti   -0.00000    0.03336   -0.10766
 38 Ti   -0.00000    0.00869   -0.05637
 39 O     0.01681    0.01348    0.01441
 40 O    -0.01681    0.01348    0.01441
 41 O     0.00000   -0.00537    0.16350
 42 O    -0.00000    0.04742    0.08489
 43 Ti    0.00000   -0.27302    0.17478
 44 Ti    0.00000   -1.58071    3.59039
 45 O    -0.49155    0.22659    0.26643
 46 O     0.49155    0.22659    0.26643
 47 O    -0.00000    0.10335    0.00989
 48 O    -0.00000    0.00434    2.12361
 49 Ti   -0.00000    0.02241   -3.30961
 50 Ti    0.00000    0.00000    3.08399
 51 O    -2.41672   -0.00158   -0.97645
 52 O     2.41672   -0.00158   -0.97645
 53 O    -0.00000    0.01659    0.99463
 54 O    -0.00000    0.00289   -1.68380
 55 Ti    0.00000   -0.01831    2.10537
 56 Ti    0.00000   -0.13022   -1.04120
 57 O    -0.79990   -0.03797    0.06696
 58 O     0.79990   -0.03797    0.06696
 59 O    -0.00000    0.05054   -1.00842
 60 O    -0.00000    0.02032    0.08773
 61 Ti    0.00000   -0.00249   -0.11573
 62 Ti   -0.00000    0.02707   -0.06121
 63 O     0.02067   -0.01371    0.02740
 64 O    -0.02067   -0.01371    0.02740
 65 O     0.00000   -0.03922    0.18659
 66 O     0.00000   -0.05887    0.02417
 67 Ti   -0.00000    0.07218    0.00448
 68 Ti   -0.00000    0.60485   -0.13686
 69 O    -0.30229   -0.48785    0.30536
 70 O     0.30229   -0.48785    0.30536
 71 O     0.00000   -0.17427   -0.04383
 72 N     0.00000   -0.87768    0.85343
 73 N    -0.00000    0.14769   -0.34934
 74 O    -0.00000    2.35588   -4.55786

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.204761   24.888891    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.256566   24.315504    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.102087   23.804458    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:22:42  -3.51   +inf  -611.116185    3      1      
iter:   2  02:24:42  -4.31  -4.08  -611.113196    2      1      
iter:   3  02:26:41  -4.75  -4.09  -611.115964    3      1      
iter:   4  02:28:39  -5.05  -4.16  -611.113905    2      1      
iter:   5  02:30:37  -4.81  -4.27  -611.115031    3      1      
iter:   6  02:32:33  -5.46  -4.38  -611.114417    2      1      
iter:   7  02:34:28  -5.33  -4.54  -611.114203    2      1      
iter:   8  02:36:23  -5.51  -4.67  -611.114184    2      1      
iter:   9  02:38:17  -5.88  -4.78  -611.114235    2      1      
iter:  10  02:40:12  -6.03  -4.89  -611.114289    2      1      
iter:  11  02:42:09  -6.28  -4.98  -611.114130    2      1      
iter:  12  02:44:04  -6.51  -5.08  -611.114396    2      1      
iter:  13  02:45:58  -6.77  -5.17  -611.114231    2      1      
iter:  14  02:47:50  -7.11  -5.32  -611.114276    2      1      
iter:  15  02:49:42  -6.99  -5.39  -611.114311    2      1      
iter:  16  02:51:33  -7.41  -5.42  -611.114296    2      1      

Converged after 16 iterations.

Dipole moment: (-53.288532, -25.149064, -0.501853) |e|*Ang

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

Kinetic:       +657.214230
Potential:     -810.695701
External:        +0.000000
XC:            -488.528280
Entropy (-ST):   -0.423883
Local:          +31.107396
--------------------------
Free energy:   -611.326237
Extrapolated:  -611.114296

Fermi level: -7.16414

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.47739    0.21294
  0   296     -7.40068    0.20314
  0   297     -7.06803    0.06148
  0   298     -7.02226    0.04330

  1   295     -7.44809    0.41990
  1   296     -7.44336    0.41878
  1   297     -7.08005    0.13394
  1   298     -7.04641    0.10469



Forces in eV/Ang:
  0 O    -0.00000    0.00448    2.13854
  1 Ti    0.00000   -0.04590   -3.34626
  2 Ti    0.00000   -0.00277    3.08405
  3 O    -2.41556    0.00201   -0.97632
  4 O     2.41556    0.00201   -0.97632
  5 O     0.00000   -0.00342    1.16235
  6 O    -0.00000    0.00526   -1.68744
  7 Ti    0.00000   -0.00438    2.08218
  8 Ti   -0.00000    0.02675   -0.97496
  9 O    -0.77831    0.06792    0.06536
 10 O     0.77831    0.06792    0.06536
 11 O     0.00000   -0.01264   -1.03890
 12 O    -0.00000    0.01691    0.10964
 13 Ti    0.00000   -0.08403   -0.11317
 14 Ti    0.00000   -0.02856   -0.05866
 15 O     0.02290   -0.00024    0.02670
 16 O    -0.02290   -0.00024    0.02670
 17 O    -0.00000    0.07362   -0.02994
 18 O    -0.00000    0.01268    0.05083
 19 Ti   -0.00000    0.21172    0.14205
 20 Ir    0.00000   -0.38424   -0.89949
 21 O    -0.18656    0.11022    0.16924
 22 O     0.18656    0.11022    0.16924
 23 O    -0.00000    0.11039   -0.21718
 24 O     0.00000   -0.00957    2.12718
 25 Ti   -0.00000    0.02425   -3.35650
 26 Ti   -0.00000    0.00316    3.08166
 27 O    -2.41313   -0.00055   -0.97478
 28 O     2.41313   -0.00055   -0.97478
 29 O     0.00000   -0.01660    1.06436
 30 O     0.00000   -0.00677   -1.68516
 31 Ti   -0.00000    0.02565    2.11004
 32 Ti   -0.00000    0.09529   -1.15769
 33 O    -0.83580   -0.04523    0.10665
 34 O     0.83580   -0.04523    0.10665
 35 O     0.00000   -0.02196   -1.02120
 36 O     0.00000   -0.02958    0.10226
 37 Ti   -0.00000    0.03134   -0.10807
 38 Ti   -0.00000    0.00841   -0.05903
 39 O     0.01642    0.01375    0.01452
 40 O    -0.01642    0.01375    0.01452
 41 O     0.00000   -0.00405    0.16486
 42 O    -0.00000    0.04864    0.08662
 43 Ti    0.00000   -0.27522    0.17394
 44 Ti    0.00000   -1.59689    3.60509
 45 O    -0.49503    0.23771    0.26995
 46 O     0.49503    0.23771    0.26995
 47 O    -0.00000    0.10490    0.01214
 48 O    -0.00000    0.00434    2.12340
 49 Ti   -0.00000    0.02239   -3.31004
 50 Ti    0.00000   -0.00001    3.08412
 51 O    -2.41692   -0.00158   -0.97641
 52 O     2.41692   -0.00158   -0.97641
 53 O    -0.00000    0.01658    0.99501
 54 O    -0.00000    0.00289   -1.68384
 55 Ti    0.00000   -0.01831    2.10532
 56 Ti    0.00000   -0.13032   -1.04137
 57 O    -0.79990   -0.03794    0.06715
 58 O     0.79990   -0.03794    0.06715
 59 O    -0.00000    0.05054   -1.00791
 60 O    -0.00000    0.02008    0.08834
 61 Ti    0.00000   -0.00299   -0.11883
 62 Ti   -0.00000    0.02733   -0.06379
 63 O     0.02082   -0.01364    0.02765
 64 O    -0.02082   -0.01364    0.02765
 65 O     0.00000   -0.04012    0.18984
 66 O     0.00000   -0.06007    0.02564
 67 Ti   -0.00000    0.07233    0.00294
 68 Ti   -0.00000    0.61657   -0.14183
 69 O    -0.30669   -0.49677    0.30936
 70 O     0.30669   -0.49677    0.30936
 71 O     0.00000   -0.17699   -0.04282
 72 N     0.00000   -0.70847    0.97119
 73 N     0.00000   -0.05799   -0.45785
 74 O    -0.00000    2.37047   -4.61077

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.213107   24.882854    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.257136   24.328331    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.094497   23.822302    ( 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  03:04:31  -2.60   +inf  -610.980865    3      1      
iter:   2  03:06:28  -2.99  -2.88  -611.102963    3      1      
iter:   3  03:08:26  -3.49  -2.99  -611.022189    3      1      
iter:   4  03:10:24  -3.65  -3.31  -610.984255    3      1      
iter:   5  03:12:22  -3.82  -3.61  -610.999579    3      1      
iter:   6  03:14:19  -4.00  -3.64  -611.018392    3      1      
iter:   7  03:16:17  -3.98  -3.41  -610.983478    3      1      
iter:   8  03:18:16  -4.22  -3.71  -610.995165    3      1      
iter:   9  03:20:14  -4.42  -3.98  -610.990230    3      1      
iter:  10  03:22:13  -4.87  -4.22  -610.991454    2      1      
iter:  11  03:24:12  -5.08  -4.26  -610.990957    2      1      
iter:  12  03:26:13  -5.19  -4.42  -610.991412    2      1      
iter:  13  03:27:57  -5.42  -4.48  -610.991246    2      1      
iter:  14  03:29:41  -5.70  -4.63  -610.990949    2      1      
iter:  15  03:31:26  -6.01  -4.77  -610.990537    2      1      
iter:  16  03:33:10  -6.29  -4.79  -610.991337    2      1      
iter:  17  03:34:54  -6.47  -4.87  -610.990872    2      1      
iter:  18  03:36:38  -6.67  -5.10  -610.991046    2      1      
iter:  19  03:38:22  -6.88  -5.23  -610.990923    2      1      
iter:  20  03:40:07  -7.09  -5.27  -610.990986    2      1      
iter:  21  03:41:52  -7.27  -5.39  -610.990982    2      1      
iter:  22  03:43:36  -7.40  -5.41  -610.990898    2      1      

Converged after 22 iterations.

Dipole moment: (-53.288593, -25.139446, -0.497809) |e|*Ang

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

Kinetic:       +657.351990
Potential:     -810.749491
External:        +0.000000
XC:            -488.487260
Entropy (-ST):   -0.427492
Local:          +31.107609
--------------------------
Free energy:   -611.204645
Extrapolated:  -610.990898

Fermi level: -7.16001

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.47662    0.21323
  0   296     -7.39701    0.20322
  0   297     -7.06402    0.06153
  0   298     -7.02043    0.04411

  1   295     -7.44506    0.42015
  1   296     -7.43952    0.41885
  1   297     -7.07659    0.13456
  1   298     -7.04414    0.10618



Forces in eV/Ang:
  0 O    -0.00000    0.00448    2.13886
  1 Ti    0.00000   -0.04594   -3.34918
  2 Ti    0.00000   -0.00277    3.08243
  3 O    -2.41633    0.00202   -0.97623
  4 O     2.41633    0.00202   -0.97623
  5 O     0.00000   -0.00339    1.16472
  6 O    -0.00000    0.00527   -1.68519
  7 Ti    0.00000   -0.00452    2.07984
  8 Ti   -0.00000    0.02667   -0.97891
  9 O    -0.77828    0.06789    0.06610
 10 O     0.77828    0.06789    0.06610
 11 O     0.00000   -0.01266   -1.03603
 12 O    -0.00000    0.01661    0.11214
 13 Ti    0.00000   -0.07599   -0.11514
 14 Ti    0.00000   -0.02809   -0.06499
 15 O     0.02162   -0.00150    0.02797
 16 O    -0.02162   -0.00150    0.02797
 17 O    -0.00000    0.07862   -0.04452
 18 O    -0.00000    0.01451    0.05791
 19 Ti   -0.00000    0.22078    0.13617
 20 Ir    0.00000   -0.41520   -0.89929
 21 O    -0.18620    0.09459    0.17084
 22 O     0.18620    0.09459    0.17084
 23 O    -0.00000    0.11294   -0.21962
 24 O     0.00000   -0.00957    2.12750
 25 Ti   -0.00000    0.02426   -3.35942
 26 Ti   -0.00000    0.00319    3.08007
 27 O    -2.41389   -0.00055   -0.97468
 28 O     2.41389   -0.00055   -0.97468
 29 O     0.00000   -0.01657    1.06685
 30 O     0.00000   -0.00679   -1.68295
 31 Ti   -0.00000    0.02573    2.10767
 32 Ti   -0.00000    0.09541   -1.16189
 33 O    -0.83575   -0.04517    0.10740
 34 O     0.83575   -0.04517    0.10740
 35 O     0.00000   -0.02180   -1.01830
 36 O     0.00000   -0.02798    0.10583
 37 Ti   -0.00000    0.02387   -0.10759
 38 Ti   -0.00000    0.00663   -0.06623
 39 O     0.01475    0.01474    0.01548
 40 O    -0.01475    0.01474    0.01548
 41 O     0.00000    0.00067    0.17394
 42 O    -0.00000    0.05327    0.09508
 43 Ti    0.00000   -0.28610    0.16706
 44 Ti    0.00000   -1.63923    3.67033
 45 O    -0.50907    0.28697    0.28246
 46 O     0.50907    0.28697    0.28246
 47 O    -0.00000    0.11391    0.01626
 48 O    -0.00000    0.00435    2.12370
 49 Ti   -0.00000    0.02241   -3.31298
 50 Ti    0.00000   -0.00002    3.08255
 51 O    -2.41768   -0.00159   -0.97630
 52 O     2.41768   -0.00159   -0.97630
 53 O    -0.00000    0.01658    0.99757
 54 O    -0.00000    0.00291   -1.68165
 55 Ti    0.00000   -0.01826    2.10307
 56 Ti    0.00000   -0.13045   -1.04557
 57 O    -0.79984   -0.03792    0.06789
 58 O     0.79984   -0.03792    0.06789
 59 O    -0.00000    0.05043   -1.00499
 60 O    -0.00000    0.01918    0.09245
 61 Ti    0.00000   -0.00576   -0.12877
 62 Ti   -0.00000    0.02890   -0.07127
 63 O     0.02149   -0.01338    0.02919
 64 O    -0.02149   -0.01338    0.02919
 65 O     0.00000   -0.04386    0.20564
 66 O     0.00000   -0.06509    0.03297
 67 Ti   -0.00000    0.07321   -0.00227
 68 Ti   -0.00000    0.66974   -0.16294
 69 O    -0.32934   -0.53925    0.32625
 70 O     0.32934   -0.53925    0.32625
 71 O     0.00000   -0.19072   -0.04246
 72 N     0.00000   -0.37517    1.27319
 73 N     0.00000   -0.42160   -0.71659
 74 O    -0.00000    2.44916   -4.81690

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.216816   24.879967    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.255876   24.330450    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.090095   23.829387    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:47:58  -3.32   +inf  -610.924713    3      1      
iter:   2  03:49:58  -3.45  -3.02  -611.013273    3      1      
iter:   3  03:51:58  -4.07  -3.13  -610.952681    3      1      
iter:   4  03:53:58  -4.26  -3.56  -610.938722    3      1      
iter:   5  03:55:58  -4.48  -3.95  -610.940244    3      1      
iter:   6  03:57:58  -4.71  -4.06  -610.943581    2      1      
iter:   7  03:59:57  -4.64  -3.97  -610.930146    3      1      
iter:   8  04:01:55  -5.05  -3.76  -610.940668    3      1      
iter:   9  04:03:52  -5.44  -4.24  -610.938827    2      1      
iter:  10  04:05:47  -5.56  -4.43  -610.939098    2      1      
iter:  11  04:07:41  -5.75  -4.55  -610.939297    2      1      
iter:  12  04:09:35  -5.90  -4.56  -610.938769    2      1      
iter:  13  04:11:24  -6.23  -4.81  -610.938637    2      1      
iter:  14  04:13:12  -6.50  -4.89  -610.938810    2      1      
iter:  15  04:15:00  -6.72  -5.06  -610.938653    2      1      
iter:  16  04:16:47  -6.97  -5.12  -610.938861    2      1      
iter:  17  04:18:36  -6.99  -5.20  -610.938802    2      1      
iter:  18  04:20:21  -7.33  -5.43  -610.938763    2      1      
iter:  19  04:22:06  -7.50  -5.59  -610.938740    2      1      

Converged after 19 iterations.

Dipole moment: (-53.288597, -25.135699, -0.496349) |e|*Ang

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

Kinetic:       +656.907404
Potential:     -810.367669
External:        +0.000000
XC:            -488.373688
Entropy (-ST):   -0.428865
Local:          +31.109646
--------------------------
Free energy:   -611.153173
Extrapolated:  -610.938740

Fermi level: -7.15837

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.47626    0.21334
  0   296     -7.39568    0.20328
  0   297     -7.06248    0.06158
  0   298     -7.01965    0.04441

  1   295     -7.44392    0.42027
  1   296     -7.43815    0.41891
  1   297     -7.07528    0.13487
  1   298     -7.04316    0.10672



Forces in eV/Ang:
  0 O    -0.00000    0.00449    2.13970
  1 Ti    0.00000   -0.04593   -3.34935
  2 Ti    0.00000   -0.00278    3.08212
  3 O    -2.41662    0.00203   -0.97602
  4 O     2.41662    0.00203   -0.97602
  5 O     0.00000   -0.00338    1.16552
  6 O    -0.00000    0.00528   -1.68438
  7 Ti    0.00000   -0.00445    2.07898
  8 Ti   -0.00000    0.02665   -0.98055
  9 O    -0.77828    0.06790    0.06643
 10 O     0.77828    0.06790    0.06643
 11 O     0.00000   -0.01266   -1.03494
 12 O    -0.00000    0.01640    0.11284
 13 Ti    0.00000   -0.07201   -0.11622
 14 Ti    0.00000   -0.02789   -0.06775
 15 O     0.02118   -0.00202    0.02838
 16 O    -0.02118   -0.00202    0.02838
 17 O    -0.00000    0.08142   -0.05133
 18 O    -0.00000    0.01518    0.06063
 19 Ti   -0.00000    0.22534    0.13317
 20 Ir    0.00000   -0.43020   -0.89395
 21 O    -0.18585    0.08746    0.17007
 22 O     0.18585    0.08746    0.17007
 23 O    -0.00000    0.11393   -0.22239
 24 O     0.00000   -0.00957    2.12831
 25 Ti   -0.00000    0.02424   -3.35960
 26 Ti   -0.00000    0.00318    3.07975
 27 O    -2.41418   -0.00055   -0.97447
 28 O     2.41418   -0.00055   -0.97447
 29 O     0.00000   -0.01656    1.06772
 30 O     0.00000   -0.00681   -1.68216
 31 Ti   -0.00000    0.02567    2.10681
 32 Ti   -0.00000    0.09534   -1.16375
 33 O    -0.83573   -0.04517    0.10773
 34 O     0.83573   -0.04517    0.10773
 35 O     0.00000   -0.02180   -1.01719
 36 O     0.00000   -0.02738    0.10711
 37 Ti   -0.00000    0.02003   -0.10735
 38 Ti   -0.00000    0.00566   -0.06956
 39 O     0.01410    0.01514    0.01574
 40 O    -0.01410    0.01514    0.01574
 41 O     0.00000    0.00286    0.17772
 42 O    -0.00000    0.05546    0.09841
 43 Ti    0.00000   -0.29182    0.16365
 44 Ti    0.00000   -1.66169    3.69036
 45 O    -0.51475    0.30885    0.28684
 46 O     0.51475    0.30885    0.28684
 47 O    -0.00000    0.11828    0.01748
 48 O    -0.00000    0.00435    2.12452
 49 Ti   -0.00000    0.02241   -3.31321
 50 Ti    0.00000   -0.00002    3.08223
 51 O    -2.41797   -0.00159   -0.97611
 52 O     2.41797   -0.00159   -0.97611
 53 O    -0.00000    0.01658    0.99846
 54 O    -0.00000    0.00292   -1.68086
 55 Ti    0.00000   -0.01826    2.10214
 56 Ti    0.00000   -0.13039   -1.04750
 57 O    -0.79982   -0.03790    0.06816
 58 O     0.79982   -0.03790    0.06816
 59 O    -0.00000    0.05046   -1.00389
 60 O    -0.00000    0.01896    0.09408
 61 Ti    0.00000   -0.00691   -0.13326
 62 Ti   -0.00000    0.02979   -0.07467
 63 O     0.02182   -0.01326    0.02981
 64 O    -0.02182   -0.01326    0.02981
 65 O     0.00000   -0.04548    0.21236
 66 O     0.00000   -0.06737    0.03603
 67 Ti   -0.00000    0.07411   -0.00513
 68 Ti   -0.00000    0.69256   -0.17273
 69 O    -0.33867   -0.55728    0.33388
 70 O     0.33867   -0.55728    0.33388
 71 O     0.00000   -0.19718   -0.04312
 72 N     0.00000   -0.62408    1.19992
 73 N     0.00000   -0.22241   -0.61524
 74 O    -0.00000    2.49569   -4.83612

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.214967   24.884972    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.252829   24.333456    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.084388   23.840521    ( 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  04:26:38  -3.13   +inf  -610.868140    3      1      
iter:   2  04:28:37  -3.21  -2.86  -610.992863    3      1      
iter:   3  04:30:36  -3.97  -3.01  -610.911934    3      1      
iter:   4  04:32:38  -4.03  -3.29  -610.874825    3      1      
iter:   5  04:34:38  -4.21  -3.83  -610.868927    3      1      
iter:   6  04:36:39  -4.72  -3.79  -610.894227    3      1      
iter:   7  04:38:40  -4.57  -3.54  -610.872780    3      1      
iter:   8  04:40:41  -5.00  -4.03  -610.879241    3      1      
iter:   9  04:42:42  -5.05  -4.05  -610.874336    3      1      
iter:  10  04:44:44  -5.64  -4.34  -610.876075    2      1      
iter:  11  04:46:45  -5.72  -4.36  -610.875241    2      1      
iter:  12  04:48:47  -5.83  -4.55  -610.875300    2      1      
iter:  13  04:50:47  -6.17  -4.69  -610.875052    2      1      
iter:  14  04:52:48  -6.36  -4.73  -610.875023    2      1      
iter:  15  04:54:50  -6.60  -4.83  -610.875087    2      1      
iter:  16  04:56:53  -6.91  -5.04  -610.875280    2      1      
iter:  17  04:58:53  -7.10  -5.14  -610.875040    2      1      
iter:  18  05:00:54  -7.38  -5.16  -610.875139    2      1      
iter:  19  05:02:56  -7.51  -5.31  -610.875176    2      1      

Converged after 19 iterations.

Dipole moment: (-53.288628, -25.134593, -0.494625) |e|*Ang

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

Kinetic:       +656.257397
Potential:     -809.822353
External:        +0.000000
XC:            -488.206018
Entropy (-ST):   -0.430706
Local:          +31.111152
--------------------------
Free energy:   -611.090529
Extrapolated:  -610.875176

Fermi level: -7.15644

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.47617    0.21350
  0   296     -7.39414    0.20335
  0   297     -7.06092    0.06174
  0   298     -7.01877    0.04479

  1   295     -7.44267    0.42042
  1   296     -7.43654    0.41899
  1   297     -7.07385    0.13534
  1   298     -7.04204    0.10737



Forces in eV/Ang:
  0 O    -0.00000    0.00449    2.14110
  1 Ti    0.00000   -0.04594   -3.34984
  2 Ti    0.00000   -0.00278    3.08163
  3 O    -2.41686    0.00203   -0.97555
  4 O     2.41686    0.00203   -0.97555
  5 O     0.00000   -0.00338    1.16692
  6 O    -0.00000    0.00529   -1.68326
  7 Ti    0.00000   -0.00454    2.07777
  8 Ti   -0.00000    0.02657   -0.98269
  9 O    -0.77843    0.06789    0.06682
 10 O     0.77843    0.06789    0.06682
 11 O     0.00000   -0.01265   -1.03304
 12 O    -0.00000    0.01637    0.11451
 13 Ti    0.00000   -0.06689   -0.11742
 14 Ti    0.00000   -0.02794   -0.07160
 15 O     0.02033   -0.00281    0.02904
 16 O    -0.02033   -0.00281    0.02904
 17 O    -0.00000    0.08334   -0.05932
 18 O    -0.00000    0.01627    0.06482
 19 Ti   -0.00000    0.23158    0.13024
 20 Ir    0.00000   -0.44608   -0.88619
 21 O    -0.18525    0.07706    0.16993
 22 O     0.18525    0.07706    0.16993
 23 O    -0.00000    0.11538   -0.22390
 24 O     0.00000   -0.00957    2.12975
 25 Ti   -0.00000    0.02424   -3.36011
 26 Ti   -0.00000    0.00319    3.07928
 27 O    -2.41441   -0.00056   -0.97400
 28 O     2.41441   -0.00056   -0.97400
 29 O     0.00000   -0.01655    1.06929
 30 O     0.00000   -0.00684   -1.68105
 31 Ti   -0.00000    0.02570    2.10555
 32 Ti   -0.00000    0.09543   -1.16618
 33 O    -0.83587   -0.04514    0.10812
 34 O     0.83587   -0.04514    0.10812
 35 O     0.00000   -0.02172   -1.01521
 36 O     0.00000   -0.02634    0.10975
 37 Ti   -0.00000    0.01456   -0.10811
 38 Ti   -0.00000    0.00464   -0.07435
 39 O     0.01319    0.01583    0.01623
 40 O    -0.01319    0.01583    0.01623
 41 O    -0.00000    0.00553    0.18445
 42 O    -0.00000    0.05837    0.10354
 43 Ti    0.00000   -0.29895    0.16107
 44 Ti    0.00000   -1.68774    3.72569
 45 O    -0.52300    0.33843    0.29490
 46 O     0.52300    0.33843    0.29490
 47 O    -0.00000    0.12394    0.02014
 48 O    -0.00000    0.00435    2.12595
 49 Ti   -0.00000    0.02243   -3.31372
 50 Ti    0.00000   -0.00002    3.08177
 51 O    -2.41821   -0.00159   -0.97563
 52 O     2.41821   -0.00159   -0.97563
 53 O    -0.00000    0.01659    1.00001
 54 O    -0.00000    0.00294   -1.67976
 55 Ti    0.00000   -0.01821    2.10097
 56 Ti    0.00000   -0.13042   -1.04972
 57 O    -0.79997   -0.03792    0.06855
 58 O     0.79997   -0.03792    0.06855
 59 O    -0.00000    0.05039   -1.00197
 60 O    -0.00000    0.01814    0.09663
 61 Ti    0.00000   -0.00753   -0.14004
 62 Ti   -0.00000    0.03105   -0.07915
 63 O     0.02235   -0.01321    0.03067
 64 O    -0.02235   -0.01321    0.03067
 65 O     0.00000   -0.04798    0.22150
 66 O     0.00000   -0.07065    0.04023
 67 Ti   -0.00000    0.07460   -0.00769
 68 Ti   -0.00000    0.72625   -0.18500
 69 O    -0.35234   -0.58356    0.34476
 70 O     0.35234   -0.58356    0.34476
 71 O     0.00000   -0.20562   -0.04244
 72 N     0.00000   -0.82740    1.02860
 73 N    -0.00000    0.01579   -0.50440
 74 O    -0.00000    2.49020   -4.85872

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.215018   24.881058    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.253205   24.328322    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.077180   23.850534    ( 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  05:09:02  -3.25   +inf  -610.795346    3      1      
iter:   2  05:10:56  -3.52  -3.07  -610.867739    3      1      
iter:   3  05:12:51  -4.15  -3.18  -610.811762    3      1      
iter:   4  05:14:47  -4.49  -3.74  -610.807126    3      1      
iter:   5  05:16:41  -4.46  -3.94  -610.802807    3      1      
iter:   6  05:18:35  -4.70  -3.97  -610.818319    3      1      
iter:   7  05:20:30  -4.57  -3.71  -610.796705    3      1      
iter:   8  05:22:24  -4.95  -3.72  -610.807015    3      1      
iter:   9  05:24:20  -5.27  -4.36  -610.805737    2      1      
iter:  10  05:26:20  -5.54  -4.47  -610.806253    2      1      
iter:  11  05:28:24  -5.78  -4.59  -610.806329    2      1      
iter:  12  05:30:26  -6.01  -4.64  -610.805860    2      1      
iter:  13  05:32:25  -6.27  -4.89  -610.805968    2      1      
iter:  14  05:34:26  -6.51  -5.04  -610.805954    2      1      
iter:  15  05:36:28  -6.85  -5.13  -610.805980    2      1      
iter:  16  05:38:30  -7.03  -5.15  -610.805960    2      1      
iter:  17  05:40:23  -7.31  -5.20  -610.806012    2      1      
iter:  18  05:42:17  -7.42  -5.32  -610.805885    2      1      

Converged after 18 iterations.

Dipole moment: (-53.288678, -25.129126, -0.490380) |e|*Ang

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

Kinetic:       +655.973516
Potential:     -809.554196
External:        +0.000000
XC:            -488.119176
Entropy (-ST):   -0.432641
Local:          +31.110293
--------------------------
Free energy:   -611.022205
Extrapolated:  -610.805885

Fermi level: -7.15229

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.47419    0.21368
  0   296     -7.39025    0.20339
  0   297     -7.05710    0.06189
  0   298     -7.01580    0.04521

  1   295     -7.43919    0.42057
  1   296     -7.43251    0.41902
  1   297     -7.07026    0.13586
  1   298     -7.03879    0.10810



Forces in eV/Ang:
  0 O    -0.00000    0.00449    2.14079
  1 Ti    0.00000   -0.04594   -3.35270
  2 Ti    0.00000   -0.00279    3.08034
  3 O    -2.41732    0.00204   -0.97570
  4 O     2.41732    0.00204   -0.97570
  5 O     0.00000   -0.00336    1.16811
  6 O    -0.00000    0.00530   -1.68205
  7 Ti    0.00000   -0.00447    2.07605
  8 Ti   -0.00000    0.02657   -0.98520
  9 O    -0.77838    0.06788    0.06718
 10 O     0.77838    0.06788    0.06718
 11 O     0.00000   -0.01266   -1.03155
 12 O    -0.00000    0.01621    0.11535
 13 Ti    0.00000   -0.06099   -0.11846
 14 Ti    0.00000   -0.02768   -0.07520
 15 O     0.01962   -0.00352    0.02987
 16 O    -0.01962   -0.00352    0.02987
 17 O    -0.00000    0.08745   -0.06867
 18 O    -0.00000    0.01734    0.06896
 19 Ti   -0.00000    0.23803    0.12619
 20 Ir    0.00000   -0.46782   -0.86938
 21 O    -0.18437    0.06640    0.16859
 22 O     0.18437    0.06640    0.16859
 23 O    -0.00000    0.11677   -0.22441
 24 O     0.00000   -0.00957    2.12942
 25 Ti   -0.00000    0.02421   -3.36296
 26 Ti   -0.00000    0.00319    3.07797
 27 O    -2.41487   -0.00056   -0.97415
 28 O     2.41487   -0.00056   -0.97415
 29 O     0.00000   -0.01653    1.07059
 30 O     0.00000   -0.00685   -1.67987
 31 Ti   -0.00000    0.02562    2.10383
 32 Ti   -0.00000    0.09536   -1.16914
 33 O    -0.83581   -0.04511    0.10851
 34 O     0.83581   -0.04511    0.10851
 35 O     0.00000   -0.02166   -1.01368
 36 O     0.00000   -0.02535    0.11168
 37 Ti   -0.00000    0.00875   -0.10730
 38 Ti   -0.00000    0.00322   -0.07878
 39 O     0.01229    0.01645    0.01692
 40 O    -0.01229    0.01645    0.01692
 41 O    -0.00000    0.00855    0.19053
 42 O    -0.00000    0.06144    0.10863
 43 Ti    0.00000   -0.30630    0.15698
 44 Ti    0.00000   -1.72077    3.74574
 45 O    -0.53066    0.36819    0.30138
 46 O     0.53066    0.36819    0.30138
 47 O    -0.00000    0.12957    0.02382
 48 O    -0.00000    0.00435    2.12561
 49 Ti   -0.00000    0.02245   -3.31666
 50 Ti    0.00000   -0.00002    3.08047
 51 O    -2.41867   -0.00159   -0.97579
 52 O     2.41867   -0.00159   -0.97579
 53 O    -0.00000    0.01658    1.00135
 54 O    -0.00000    0.00295   -1.67859
 55 Ti    0.00000   -0.01820    2.09917
 56 Ti    0.00000   -0.13038   -1.05273
 57 O    -0.79990   -0.03791    0.06886
 58 O     0.79990   -0.03791    0.06886
 59 O    -0.00000    0.05036   -1.00047
 60 O    -0.00000    0.01756    0.09897
 61 Ti    0.00000   -0.00916   -0.14604
 62 Ti   -0.00000    0.03239   -0.08360
 63 O     0.02292   -0.01313    0.03176
 64 O    -0.02292   -0.01313    0.03176
 65 O     0.00000   -0.05051    0.23091
 66 O     0.00000   -0.07399    0.04462
 67 Ti   -0.00000    0.07531   -0.01166
 68 Ti   -0.00000    0.76026   -0.19865
 69 O    -0.36511   -0.60889    0.35584
 70 O     0.36511   -0.60889    0.35584
 71 O     0.00000   -0.21414   -0.04089
 72 N     0.00000   -0.87182    1.07621
 73 N     0.00000   -0.00732   -0.49522
 74 O    -0.00000    2.51594   -4.89400

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.215361   24.871441    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.253947   24.316206    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.054350   23.883378    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:04:43  -2.26   +inf  -610.691923    4      1      
iter:   2  06:06:42  -2.38  -2.48  -610.935100    33     1      
iter:   3  06:08:41  -2.96  -2.67  -610.748869    33     1      
iter:   4  06:10:40  -3.36  -2.88  -610.664920    4      1      
iter:   5  06:12:39  -3.20  -3.00  -610.577005    4      1      
iter:   6  06:14:37  -3.41  -3.44  -610.589537    2      1      
iter:   7  06:16:36  -3.51  -3.30  -610.582167    3      1      
iter:   8  06:18:33  -3.83  -3.54  -610.581295    3      1      
iter:   9  06:20:31  -3.93  -3.68  -610.571743    3      1      
iter:  10  06:22:29  -4.38  -3.82  -610.575048    3      1      
iter:  11  06:24:26  -4.55  -3.94  -610.575108    2      1      
iter:  12  06:26:22  -4.80  -4.02  -610.576167    2      1      
iter:  13  06:28:18  -5.12  -4.14  -610.575930    2      1      
iter:  14  06:30:15  -5.30  -4.18  -610.575664    2      1      
iter:  15  06:32:09  -5.23  -4.30  -610.574160    2      1      
iter:  16  06:34:02  -5.82  -4.39  -610.575499    2      1      
iter:  17  06:35:55  -5.95  -4.42  -610.574963    2      1      
iter:  18  06:37:50  -6.16  -4.57  -610.575071    2      1      
iter:  19  06:39:42  -6.26  -4.77  -610.574689    2      1      
iter:  20  06:41:36  -6.58  -4.79  -610.574646    2      1      
iter:  21  06:43:30  -6.95  -4.79  -610.575051    2      1      
iter:  22  06:45:22  -6.59  -4.91  -610.574991    2      1      
iter:  23  06:47:15  -7.07  -5.05  -610.575066    2      1      
iter:  24  06:49:07  -7.10  -5.14  -610.574934    2      1      
iter:  25  06:50:56  -7.53  -5.40  -610.574952    2      1      

Converged after 25 iterations.

Dipole moment: (-53.288731, -25.113387, -0.475228) |e|*Ang

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

Kinetic:       +655.215919
Potential:     -808.818949
External:        +0.000000
XC:            -487.863638
Entropy (-ST):   -0.439153
Local:          +31.111293
--------------------------
Free energy:   -610.794528
Extrapolated:  -610.574952

Fermi level: -7.13675

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.45553    0.21342
  0   296     -7.37631    0.20366
  0   297     -7.04287    0.06247
  0   298     -7.00435    0.04670

  1   295     -7.42613    0.42113
  1   296     -7.41835    0.41935
  1   297     -7.05684    0.13787
  1   298     -7.02641    0.11071



Forces in eV/Ang:
  0 O    -0.00000    0.00450    2.14324
  1 Ti    0.00000   -0.04594   -3.35572
  2 Ti    0.00000   -0.00279    3.07891
  3 O    -2.41864    0.00206   -0.97481
  4 O     2.41864    0.00206   -0.97481
  5 O     0.00000   -0.00332    1.17181
  6 O    -0.00000    0.00532   -1.67817
  7 Ti    0.00000   -0.00456    2.07208
  8 Ti   -0.00000    0.02646   -0.99180
  9 O    -0.77824    0.06777    0.06860
 10 O     0.77824    0.06777    0.06860
 11 O     0.00000   -0.01267   -1.02627
 12 O    -0.00000    0.01563    0.11838
 13 Ti    0.00000   -0.04335   -0.12239
 14 Ti    0.00000   -0.02696   -0.08759
 15 O     0.01709   -0.00610    0.03239
 16 O    -0.01709   -0.00610    0.03239
 17 O    -0.00000    0.10040   -0.09728
 18 O    -0.00000    0.02047    0.08309
 19 Ti   -0.00000    0.25865    0.11110
 20 Ir    0.00000   -0.53828   -0.82434
 21 O    -0.18167    0.03224    0.16434
 22 O     0.18167    0.03224    0.16434
 23 O    -0.00000    0.12021   -0.22785
 24 O     0.00000   -0.00955    2.13191
 25 Ti   -0.00000    0.02415   -3.36597
 26 Ti   -0.00000    0.00321    3.07659
 27 O    -2.41619   -0.00057   -0.97325
 28 O     2.41619   -0.00057   -0.97325
 29 O     0.00000   -0.01645    1.07472
 30 O     0.00000   -0.00688   -1.67607
 31 Ti   -0.00000    0.02567    2.09983
 32 Ti   -0.00000    0.09546   -1.17678
 33 O    -0.83564   -0.04496    0.10997
 34 O     0.83564   -0.04496    0.10997
 35 O     0.00000   -0.02139   -1.00814
 36 O     0.00000   -0.02180    0.11811
 37 Ti    0.00000   -0.00904   -0.10601
 38 Ti    0.00000   -0.00061   -0.09424
 39 O     0.00906    0.01856    0.01872
 40 O    -0.00906    0.01856    0.01872
 41 O    -0.00000    0.01816    0.20870
 42 O    -0.00000    0.07141    0.12583
 43 Ti    0.00000   -0.32968    0.14060
 44 Ti    0.00000   -1.80740    3.73637
 45 O    -0.55160    0.46286    0.31864
 46 O     0.55160    0.46286    0.31864
 47 O    -0.00000    0.14813    0.03407
 48 O    -0.00000    0.00433    2.12810
 49 Ti   -0.00000    0.02250   -3.31977
 50 Ti    0.00000   -0.00003    3.07911
 51 O    -2.41999   -0.00160   -0.97488
 52 O     2.41999   -0.00160   -0.97488
 53 O    -0.00000    0.01654    1.00560
 54 O    -0.00000    0.00298   -1.67482
 55 Ti    0.00000   -0.01817    2.09527
 56 Ti    0.00000   -0.13047   -1.06036
 57 O    -0.79973   -0.03788    0.07026
 58 O     0.79973   -0.03788    0.07026
 59 O    -0.00000    0.05019   -0.99499
 60 O    -0.00000    0.01540    0.10661
 61 Ti    0.00000   -0.01358   -0.16673
 62 Ti   -0.00000    0.03611   -0.09892
 63 O     0.02422   -0.01270    0.03478
 64 O    -0.02422   -0.01270    0.03478
 65 O     0.00000   -0.05806    0.26105
 66 O     0.00000   -0.08441    0.05955
 67 Ti   -0.00000    0.07813   -0.02640
 68 Ti   -0.00000    0.86945   -0.24322
 69 O    -0.40464   -0.68872    0.39170
 70 O     0.40464   -0.68872    0.39170
 71 O     0.00000   -0.24178   -0.03726
 72 N     0.00000   -0.93793    1.11514
 73 N     0.00000   -0.02313   -0.52607
 74 O    -0.00000    2.72693   -5.00840

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.217593   24.858397    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.255548   24.302914    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.035263   23.918531    ( 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  06:55:18  -2.27   +inf  -610.459428    4      1      
iter:   2  06:57:15  -2.34  -2.47  -610.696593    32     1      
iter:   3  06:59:11  -2.94  -2.67  -610.508464    33     1      
iter:   4  07:01:06  -3.43  -2.87  -610.450951    3      1      
iter:   5  07:03:02  -3.25  -2.94  -610.349777    4      1      
iter:   6  07:04:59  -3.20  -3.28  -610.324473    3      1      
iter:   7  07:06:56  -3.45  -3.30  -610.323872    3      1      
iter:   8  07:08:53  -3.88  -3.50  -610.362403    3      1      
iter:   9  07:10:50  -3.67  -3.35  -610.310468    4      1      
iter:  10  07:12:46  -4.02  -3.25  -610.343243    3      1      
iter:  11  07:14:43  -4.42  -3.65  -610.330580    3      1      
iter:  12  07:16:40  -4.63  -4.01  -610.335061    2      1      
iter:  13  07:18:38  -4.90  -4.00  -610.333050    3      1      
iter:  14  07:20:35  -5.16  -4.17  -610.332704    2      1      
iter:  15  07:22:32  -5.29  -4.31  -610.331330    2      1      
iter:  16  07:24:24  -5.56  -4.38  -610.331437    2      1      
iter:  17  07:26:19  -5.75  -4.44  -610.331485    2      1      
iter:  18  07:28:12  -6.11  -4.56  -610.331533    2      1      
iter:  19  07:30:05  -6.26  -4.67  -610.331937    2      1      
iter:  20  07:31:56  -6.55  -4.79  -610.331752    2      1      
iter:  21  07:33:50  -6.46  -4.85  -610.332190    2      1      
iter:  22  07:35:43  -7.03  -4.88  -610.331914    2      1      
iter:  23  07:37:35  -7.22  -4.97  -610.331897    2      1      
iter:  24  07:39:27  -7.30  -5.00  -610.331817    2      1      
iter:  25  07:41:20  -7.45  -5.08  -610.331684    2      1      

Converged after 25 iterations.

Dipole moment: (-53.288796, -25.099701, -0.454567) |e|*Ang

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

Kinetic:       +654.589791
Potential:     -808.171976
External:        +0.000000
XC:            -487.639506
Entropy (-ST):   -0.447544
Local:          +31.113779
--------------------------
Free energy:   -610.555456
Extrapolated:  -610.331684

Fermi level: -7.11660

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -7.40014    0.20990
  0   296     -7.35726    0.20385
  0   297     -7.02489    0.06345
  0   298     -6.98939    0.04864

  1   295     -7.39897    0.41953
  1   296     -7.38968    0.41725
  1   297     -7.03993    0.14097
  1   298     -7.01045    0.11423



Forces in eV/Ang:
  0 O    -0.00000    0.00451    2.14422
  1 Ti    0.00000   -0.04595   -3.36100
  2 Ti    0.00000   -0.00280    3.07668
  3 O    -2.41962    0.00207   -0.97444
  4 O     2.41962    0.00207   -0.97444
  5 O     0.00000   -0.00329    1.17625
  6 O    -0.00000    0.00533   -1.67428
  7 Ti    0.00000   -0.00456    2.06762
  8 Ti   -0.00000    0.02635   -0.99872
  9 O    -0.77827    0.06771    0.07004
 10 O     0.77827    0.06771    0.07004
 11 O     0.00000   -0.01272   -1.02029
 12 O    -0.00000    0.01493    0.12166
 13 Ti    0.00000   -0.02453   -0.12707
 14 Ti    0.00000   -0.02594   -0.10105
 15 O     0.01449   -0.00861    0.03469
 16 O    -0.01449   -0.00861    0.03469
 17 O    -0.00000    0.11491   -0.13023
 18 O    -0.00000    0.02328    0.09751
 19 Ti   -0.00000    0.27954    0.09459
 20 Ir    0.00000   -0.61270   -0.77473
 21 O    -0.17760   -0.00354    0.16008
 22 O     0.17760   -0.00354    0.16008
 23 O    -0.00000    0.12304   -0.22827
 24 O     0.00000   -0.00955    2.13291
 25 Ti   -0.00000    0.02409   -3.37126
 26 Ti   -0.00000    0.00323    3.07439
 27 O    -2.41716   -0.00057   -0.97288
 28 O     2.41716   -0.00057   -0.97288
 29 O     0.00000   -0.01638    1.07957
 30 O     0.00000   -0.00693   -1.67226
 31 Ti   -0.00000    0.02562    2.09534
 32 Ti   -0.00000    0.09543   -1.18480
 33 O    -0.83564   -0.04486    0.11143
 34 O     0.83564   -0.04486    0.11143
 35 O     0.00000   -0.02114   -1.00201
 36 O     0.00000   -0.01815    0.12459
 37 Ti    0.00000   -0.02790   -0.10445
 38 Ti    0.00000   -0.00498   -0.11032
 39 O     0.00567    0.02053    0.02030
 40 O    -0.00567    0.02053    0.02030
 41 O    -0.00000    0.02840    0.22673
 42 O    -0.00000    0.08212    0.14351
 43 Ti    0.00000   -0.35106    0.12232
 44 Ti    0.00000   -1.86739    3.66547
 45 O    -0.56904    0.56254    0.33883
 46 O     0.56904    0.56254    0.33883
 47 O    -0.00000    0.16674    0.04713
 48 O    -0.00000    0.00433    2.12907
 49 Ti   -0.00000    0.02256   -3.32520
 50 Ti    0.00000   -0.00004    3.07694
 51 O    -2.42096   -0.00161   -0.97451
 52 O     2.42096   -0.00161   -0.97451
 53 O    -0.00000    0.01651    1.01060
 54 O    -0.00000    0.00303   -1.67103
 55 Ti    0.00000   -0.01813    2.09072
 56 Ti    0.00000   -0.13043   -1.06850
 57 O    -0.79970   -0.03783    0.07160
 58 O     0.79970   -0.03783    0.07160
 59 O    -0.00000    0.05010   -0.98878
 60 O    -0.00000    0.01336    0.11445
 61 Ti    0.00000   -0.01836   -0.18811
 62 Ti   -0.00000    0.04000   -0.11582
 63 O     0.02550   -0.01218    0.03767
 64 O    -0.02550   -0.01218    0.03767
 65 O     0.00000   -0.06573    0.29132
 66 O     0.00000   -0.09496    0.07508
 67 Ti   -0.00000    0.07934   -0.04141
 68 Ti   -0.00000    0.97829   -0.28808
 69 O    -0.44388   -0.76880    0.42723
 70 O     0.44388   -0.76880    0.42723
 71 O     0.00000   -0.26997   -0.03151
 72 N     0.00000   -0.92990    1.12151
 73 N     0.00000   -0.06264   -0.60002
 74 O    -0.00000    2.78928   -5.02242

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    2.220110   24.843481    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.257349   24.287438    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.017115   23.954177    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:48:48  -2.28   +inf  -610.189905    4      1      
iter:   2  07:50:48  -2.42  -2.52  -610.368066    31     1      
iter:   3  07:52:48  -3.03  -2.75  -610.222502    4      1      
