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

User:   hao@node063.cluster
Date:   Sun Jan 23 05:52:57 2022
Arch:   x86_64
Pid:    61259
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: 140.31 MiB
  Calculator: 956.78 MiB
    Density: 70.63 MiB
      Arrays: 15.24 MiB
      Localized functions: 49.59 MiB
      Mixer: 5.80 MiB
    Hamiltonian: 13.62 MiB
      Arrays: 9.97 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.65 MiB
    Wavefunctions: 872.53 MiB
      Arrays psit_nG: 418.82 MiB
      Eigensolver: 444.51 MiB
      Projections: 1.51 MiB
      Projectors: 7.69 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    O                
                 N                
          O         Ti            
           Ti   N Ti  O           
        OTi O O     O             
          O         O             
       Ti   Oi  IrO               
        O     O    Ti   O         
          Ti    O   O             
        Ti  O    Ti   O           
          O         Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.924860   24.525293    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.474315   23.480528    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.394657   25.593503    ( 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  05:55:45  +0.74   +inf  -726.303186    4      1      
iter:   2  05:57:39  -0.12  -0.89  -686.958078    33     1      
iter:   3  05:59:35  +0.86  -0.94  -621.989029    4      1      
iter:   4  06:01:30  +0.23  -1.24  -612.472040    34     1      
iter:   5  06:03:26  -0.25  -1.33  -610.250517    5      1      
iter:   6  06:05:23  -0.18  -1.33  -632.620681    4      1      
iter:   7  06:07:20  -0.18  -1.20  -643.940186    38     1      
iter:   8  06:09:16  -0.53  -1.31  -615.019735    32     1      
iter:   9  06:11:11  -0.48  -1.39  -613.468845    6      1      
iter:  10  06:13:05  -1.09  -1.50  -614.077939    34     1      
iter:  11  06:14:56  -0.77  -1.55  -612.823247    36     1      
iter:  12  06:16:50  -0.68  -1.94  -610.410747    33     1      
iter:  13  06:18:45  -0.65  -2.01  -610.957450    4      1      
iter:  14  06:20:40  -1.36  -1.87  -610.634212    4      1      
iter:  15  06:22:35  -1.69  -2.03  -610.458050    3      1      
iter:  16  06:24:30  -1.37  -2.05  -609.732165    4      1      
iter:  17  06:26:24  -1.28  -2.12  -609.522792    34     1      
iter:  18  06:28:19  -1.57  -2.13  -609.653562    4      1      
iter:  19  06:30:14  -1.85  -2.13  -609.535422    4      1      
iter:  20  06:32:09  -1.26  -2.19  -610.709390    35     1      
iter:  21  06:34:04  -1.77  -1.94  -609.444595    4      1      
iter:  22  06:36:00  -2.32  -2.23  -609.442241    3      1      
iter:  23  06:37:56  -1.93  -2.25  -609.549195    3      1      
iter:  24  06:39:52  -2.45  -2.45  -609.476257    4      1      
iter:  25  06:41:47  -2.41  -2.51  -609.377760    5      1      
iter:  26  06:43:43  -2.74  -2.59  -609.412577    3      1      
iter:  27  06:45:39  -2.71  -2.65  -609.519299    4      1      
iter:  28  06:47:36  -2.76  -2.69  -609.548198    3      1      
iter:  29  06:49:31  -2.87  -2.78  -609.486677    3      1      
iter:  30  06:51:26  -3.29  -2.94  -609.481398    3      1      
iter:  31  06:53:21  -3.10  -2.98  -609.455026    3      1      
iter:  32  06:55:16  -2.98  -2.90  -609.388743    4      1      
iter:  33  06:57:11  -3.33  -3.01  -609.444567    3      1      
iter:  34  06:59:08  -3.70  -3.16  -609.440515    3      1      
iter:  35  07:01:04  -3.59  -3.19  -609.412298    4      1      
iter:  36  07:03:01  -3.72  -3.31  -609.402239    3      1      
iter:  37  07:04:58  -3.92  -3.44  -609.411693    3      1      
iter:  38  07:06:55  -4.18  -3.64  -609.413701    3      1      
iter:  39  07:08:51  -4.31  -3.64  -609.410764    3      1      
iter:  40  07:10:46  -4.48  -3.70  -609.412388    3      1      
iter:  41  07:12:42  -4.58  -3.76  -609.411045    3      1      
iter:  42  07:14:38  -4.70  -3.88  -609.412344    3      1      
iter:  43  07:16:34  -4.85  -3.98  -609.412308    3      1      
iter:  44  07:18:28  -4.92  -4.08  -609.412235    2      1      
iter:  45  07:20:23  -5.05  -4.15  -609.412466    3      1      
iter:  46  07:22:18  -5.23  -4.30  -609.412609    2      1      
iter:  47  07:24:14  -5.30  -4.39  -609.412425    2      1      
iter:  48  07:26:10  -5.42  -4.51  -609.412753    2      1      
iter:  49  07:28:06  -5.58  -4.73  -609.412690    2      1      
iter:  50  07:30:03  -5.67  -4.80  -609.412787    2      1      
iter:  51  07:31:57  -5.82  -4.86  -609.412741    2      1      
iter:  52  07:33:52  -5.92  -4.89  -609.412732    2      1      
iter:  53  07:35:46  -6.04  -4.92  -609.412733    2      1      
iter:  54  07:37:42  -6.15  -4.95  -609.412678    2      1      
iter:  55  07:39:37  -6.26  -5.07  -609.412761    2      1      
iter:  56  07:41:34  -6.38  -5.32  -609.412746    2      1      
iter:  57  07:43:28  -6.45  -5.38  -609.412741    2      1      
iter:  58  07:45:23  -6.59  -5.50  -609.412750    2      1      
iter:  59  07:47:18  -6.66  -5.65  -609.412762    2      1      
iter:  60  07:49:14  -6.79  -5.73  -609.412761    2      1      
iter:  61  07:51:08  -6.87  -5.91  -609.412762    2      1      
iter:  62  07:53:03  -7.00  -6.04  -609.412770    2      1      
iter:  63  07:54:58  -7.06  -6.14  -609.412768    2      1      
iter:  64  07:56:54  -7.19  -6.20  -609.412769    2      1      
iter:  65  07:58:50  -7.28  -6.24  -609.412769    2      1      
iter:  66  08:00:46  -7.43  -6.28  -609.412772    2      1      

Converged after 66 iterations.

Dipole moment: (-53.284096, -25.213592, 1.272020) |e|*Ang

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

Kinetic:       +668.215688
Potential:     -814.287001
External:        +0.000000
XC:            -494.204326
Entropy (-ST):   -0.382186
Local:          +31.053960
--------------------------
Free energy:   -609.603865
Extrapolated:  -609.412772

Fermi level: -5.46014

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.76542    0.21220
  0   296     -5.56127    0.16295
  0   297     -5.49927    0.13257
  0   298     -5.25908    0.02624

  1   295     -5.79978    0.43004
  1   296     -5.55816    0.32318
  1   297     -5.49701    0.26273
  1   298     -5.28515    0.06581



Forces in eV/Ang:
  0 O    -0.00000    0.00518    2.16673
  1 Ti    0.00000   -0.04553   -3.45991
  2 Ti    0.00000   -0.00315    3.07024
  3 O    -2.45907    0.00266   -0.96906
  4 O     2.45907    0.00266   -0.96906
  5 O     0.00000   -0.00187    1.25197
  6 O    -0.00000    0.00665   -1.59282
  7 Ti    0.00000   -0.01038    1.96650
  8 Ti   -0.00000    0.02015   -1.11083
  9 O    -0.76683    0.06668    0.09391
 10 O     0.76683    0.06668    0.09391
 11 O     0.00000   -0.00998   -0.88774
 12 O    -0.00000    0.03588    0.12360
 13 Ti   -0.00000    0.49914    0.02658
 14 Ti    0.00000   -0.04013   -0.53861
 15 O    -0.14281   -0.07399    0.07916
 16 O     0.14281   -0.07399    0.07916
 17 O    -0.00000    0.21519   -1.16969
 18 O    -0.00000    0.15370    0.67025
 19 Ti   -0.00000    0.39503   -0.81730
 20 Ir    0.00000   -1.34648    1.11565
 21 O     0.27613   -0.98296   -0.03628
 22 O    -0.27613   -0.98296   -0.03628
 23 O    -0.00000    0.32353    0.26321
 24 O     0.00000   -0.00945    2.15762
 25 Ti   -0.00000    0.02003   -3.47210
 26 Ti   -0.00000    0.00388    3.06949
 27 O    -2.45632   -0.00087   -0.96739
 28 O     2.45632   -0.00087   -0.96739
 29 O     0.00000   -0.01509    1.16894
 30 O     0.00000   -0.00924   -1.59383
 31 Ti   -0.00000    0.02549    1.98971
 32 Ti   -0.00000    0.10004   -1.33928
 33 O    -0.82415   -0.04003    0.13739
 34 O     0.82415   -0.04003    0.13739
 35 O     0.00000   -0.01507   -0.86286
 36 O    -0.00000    0.07542    0.24799
 37 Ti    0.00000   -0.65198    0.02040
 38 Ti    0.00000   -0.10233   -0.63029
 39 O    -0.14970    0.09296    0.06152
 40 O     0.14970    0.09296    0.06152
 41 O    -0.00000    0.20097    0.63865
 42 O    -0.00000    0.24701    0.76419
 43 Ti    0.00000   -0.81336   -0.99828
 44 Ti    0.00000   -0.87220   -3.36072
 45 O    -0.40550    2.35427    0.84824
 46 O     0.40550    2.35427    0.84824
 47 O    -0.00000    0.28183    0.94410
 48 O    -0.00000    0.00365    2.15282
 49 Ti   -0.00000    0.02615   -3.42878
 50 Ti    0.00000   -0.00034    3.07247
 51 O    -2.46015   -0.00190   -0.96900
 52 O     2.46015   -0.00190   -0.96900
 53 O    -0.00000    0.01488    1.09636
 54 O    -0.00000    0.00406   -1.59341
 55 Ti    0.00000   -0.01190    1.98954
 56 Ti    0.00000   -0.13037   -1.19627
 57 O    -0.78780   -0.04112    0.09397
 58 O     0.78780   -0.04112    0.09397
 59 O    -0.00000    0.04194   -0.86349
 60 O     0.00000   -0.10333    0.21423
 61 Ti   -0.00000    0.01509   -0.57909
 62 Ti   -0.00000    0.18391   -0.53482
 63 O     0.00557   -0.03125    0.10769
 64 O    -0.00557   -0.03125    0.10769
 65 O     0.00000   -0.26387    0.70692
 66 O     0.00000   -0.30981    0.57003
 67 Ti   -0.00000    0.48610   -1.00395
 68 Ti   -0.00000    2.82231   -1.22275
 69 O    -0.56440   -1.70067    1.08468
 70 O     0.56440   -1.70067    1.08468
 71 O     0.00000   -0.77346    0.40153
 72 N     0.00000   -0.69099   -1.51006
 73 N     0.00000   -0.07403   -0.13855
 74 O    -0.00000    0.65227    1.72884

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.915970   24.503158    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.473310   23.478556    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.406057   25.617013    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:06:49  -1.54   +inf  -609.621304    5      1      
iter:   2  08:08:45  -2.02  -2.50  -609.797711    5      1      
iter:   3  08:10:43  -2.43  -2.63  -609.643319    4      1      
iter:   4  08:12:42  -2.74  -2.76  -609.456504    33     1      
iter:   5  08:14:40  -1.93  -3.07  -609.526804    33     1      
iter:   6  08:16:39  -2.30  -2.33  -609.375912    3      1      
iter:   7  08:18:38  -2.76  -2.71  -609.468239    34     1      
iter:   8  08:20:37  -3.33  -3.02  -609.472792    3      1      
iter:   9  08:22:37  -3.05  -3.01  -609.420788    4      1      
iter:  10  08:24:35  -3.22  -3.20  -609.445254    3      1      
iter:  11  08:26:35  -3.96  -3.21  -609.424641    3      1      
iter:  12  08:28:33  -3.47  -3.27  -609.375426    4      1      
iter:  13  08:30:32  -4.15  -3.41  -609.381230    3      1      
iter:  14  08:32:31  -4.14  -3.51  -609.376290    3      1      
iter:  15  08:34:30  -4.62  -3.54  -609.389268    3      1      
iter:  16  08:36:26  -4.58  -3.55  -609.378085    3      1      
iter:  17  08:38:22  -4.74  -3.77  -609.380711    3      1      
iter:  18  08:40:16  -5.08  -3.85  -609.379919    3      1      
iter:  19  08:42:09  -5.40  -3.87  -609.380000    3      1      
iter:  20  08:44:04  -5.39  -3.93  -609.378882    3      1      
iter:  21  08:45:59  -5.60  -4.20  -609.380079    2      1      
iter:  22  08:47:53  -5.75  -4.33  -609.379863    2      1      
iter:  23  08:49:47  -6.24  -4.37  -609.380103    2      1      
iter:  24  08:51:41  -6.20  -4.43  -609.380075    2      1      
iter:  25  08:53:34  -6.40  -4.68  -609.380055    2      1      
iter:  26  08:55:29  -6.77  -4.75  -609.380094    2      1      
iter:  27  08:57:24  -6.97  -4.91  -609.379993    2      1      
iter:  28  08:59:20  -7.14  -4.95  -609.380124    2      1      
iter:  29  09:01:08  -7.03  -5.06  -609.380055    2      1      
iter:  30  09:02:53  -7.44  -5.28  -609.380052    2      1      

Converged after 30 iterations.

Dipole moment: (-53.284244, -25.206420, 1.167059) |e|*Ang

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

Kinetic:       +666.628976
Potential:     -813.152436
External:        +0.000000
XC:            -493.716045
Entropy (-ST):   -0.380559
Local:          +31.049733
--------------------------
Free energy:   -609.570332
Extrapolated:  -609.380052

Fermi level: -5.55952

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.86206    0.21193
  0   296     -5.66238    0.16370
  0   297     -5.60097    0.13381
  0   298     -5.35346    0.02511

  1   295     -5.89656    0.42967
  1   296     -5.65915    0.32459
  1   297     -5.59862    0.26512
  1   298     -5.37943    0.06299



Forces in eV/Ang:
  0 O    -0.00000    0.00522    2.16886
  1 Ti    0.00000   -0.04542   -3.45922
  2 Ti    0.00000   -0.00314    3.06792
  3 O    -2.45846    0.00267   -0.96790
  4 O     2.45846    0.00267   -0.96790
  5 O     0.00000   -0.00188    1.25288
  6 O    -0.00000    0.00666   -1.59178
  7 Ti    0.00000   -0.01048    1.96655
  8 Ti   -0.00000    0.02016   -1.11091
  9 O    -0.76708    0.06660    0.09461
 10 O     0.76708    0.06660    0.09461
 11 O     0.00000   -0.00997   -0.88710
 12 O    -0.00000    0.03613    0.12454
 13 Ti   -0.00000    0.50080    0.02878
 14 Ti    0.00000   -0.04039   -0.53781
 15 O    -0.14249   -0.07431    0.07950
 16 O     0.14249   -0.07431    0.07950
 17 O    -0.00000    0.22919   -1.17844
 18 O    -0.00000    0.15424    0.66898
 19 Ti   -0.00000    0.38599   -0.81356
 20 Ir    0.00000   -1.39694    1.12183
 21 O     0.27908   -0.99010   -0.03538
 22 O    -0.27908   -0.99010   -0.03538
 23 O    -0.00000    0.32291    0.25890
 24 O     0.00000   -0.00949    2.15975
 25 Ti   -0.00000    0.01990   -3.47138
 26 Ti   -0.00000    0.00386    3.06721
 27 O    -2.45570   -0.00087   -0.96623
 28 O     2.45570   -0.00087   -0.96623
 29 O     0.00000   -0.01505    1.16991
 30 O     0.00000   -0.00924   -1.59278
 31 Ti   -0.00000    0.02563    1.98970
 32 Ti   -0.00000    0.10009   -1.33964
 33 O    -0.82438   -0.03992    0.13804
 34 O     0.82438   -0.03992    0.13804
 35 O     0.00000   -0.01499   -0.86222
 36 O    -0.00000    0.07631    0.24969
 37 Ti    0.00000   -0.65837    0.02175
 38 Ti    0.00000   -0.10323   -0.62906
 39 O    -0.14951    0.09351    0.06190
 40 O     0.14951    0.09351    0.06190
 41 O    -0.00000    0.20116    0.64588
 42 O    -0.00000    0.24501    0.76155
 43 Ti    0.00000   -0.80077   -0.98763
 44 Ti    0.00000   -0.85376   -3.35292
 45 O    -0.41075    2.36206    0.86174
 46 O     0.41075    2.36206    0.86174
 47 O    -0.00000    0.28010    0.92580
 48 O    -0.00000    0.00365    2.15493
 49 Ti   -0.00000    0.02616   -3.42806
 50 Ti    0.00000   -0.00034    3.07016
 51 O    -2.45954   -0.00190   -0.96782
 52 O     2.45954   -0.00190   -0.96782
 53 O    -0.00000    0.01486    1.09734
 54 O    -0.00000    0.00405   -1.59235
 55 Ti    0.00000   -0.01195    1.98961
 56 Ti    0.00000   -0.13044   -1.19661
 57 O    -0.78808   -0.04112    0.09465
 58 O     0.78808   -0.04112    0.09465
 59 O    -0.00000    0.04186   -0.86293
 60 O     0.00000   -0.10322    0.21595
 61 Ti   -0.00000    0.01731   -0.58134
 62 Ti   -0.00000    0.18507   -0.53266
 63 O     0.00705   -0.03135    0.10816
 64 O    -0.00705   -0.03135    0.10816
 65 O     0.00000   -0.26478    0.70894
 66 O     0.00000   -0.30899    0.56715
 67 Ti   -0.00000    0.48038   -0.98932
 68 Ti   -0.00000    2.82019   -1.22420
 69 O    -0.56956   -1.70378    1.08387
 70 O     0.56956   -1.70378    1.08387
 71 O     0.00000   -0.76854    0.39182
 72 N    -0.00000    1.64520    4.09170
 73 N     0.00000   -0.97640   -2.38935
 74 O     0.00000   -0.75395   -1.65019

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.921871   24.518387    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.465390   23.459525    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.407887   25.621122    ( 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  09:08:04  -1.88   +inf  -610.096174    4      1      
iter:   2  09:10:00  -1.63  -2.13  -611.710372    35     1      
iter:   3  09:11:56  -2.10  -2.04  -610.002965    32     1      
iter:   4  09:13:52  -2.86  -2.47  -609.781654    4      1      
iter:   5  09:15:48  -2.38  -2.58  -609.581447    4      1      
iter:   6  09:17:43  -2.79  -2.65  -609.611111    2      1      
iter:   7  09:19:39  -2.19  -2.58  -609.548183    3      1      
iter:   8  09:21:35  -2.70  -2.72  -609.495629    4      1      
iter:   9  09:23:30  -2.96  -2.94  -609.412222    3      1      
iter:  10  09:25:26  -3.38  -2.92  -609.414871    3      1      
iter:  11  09:27:22  -3.22  -3.15  -609.397918    4      1      
iter:  12  09:29:17  -3.60  -3.35  -609.425619    3      1      
iter:  13  09:31:12  -3.85  -3.39  -609.422213    3      1      
iter:  14  09:33:08  -3.99  -3.45  -609.412888    3      1      
iter:  15  09:35:01  -4.27  -3.55  -609.413037    2      1      
iter:  16  09:36:55  -4.24  -3.68  -609.414180    2      1      
iter:  17  09:38:50  -4.47  -3.72  -609.414414    3      1      
iter:  18  09:40:46  -4.62  -3.79  -609.412611    3      1      
iter:  19  09:42:42  -4.85  -4.04  -609.411510    3      1      
iter:  20  09:44:36  -5.32  -4.17  -609.411815    2      1      
iter:  21  09:46:22  -5.59  -4.23  -609.411443    2      1      
iter:  22  09:48:06  -5.79  -4.32  -609.411817    2      1      
iter:  23  09:49:51  -6.00  -4.42  -609.411769    2      1      
iter:  24  09:51:36  -6.20  -4.48  -609.411627    2      1      
iter:  25  09:53:21  -6.20  -4.62  -609.411760    2      1      
iter:  26  09:55:06  -6.54  -4.79  -609.411660    2      1      
iter:  27  09:56:50  -6.78  -4.85  -609.411729    2      1      
iter:  28  09:58:35  -6.94  -5.01  -609.411841    2      1      
iter:  29  10:00:20  -7.25  -5.09  -609.411744    2      1      
iter:  30  10:02:05  -7.23  -5.12  -609.411788    2      1      
iter:  31  10:03:50  -7.33  -5.41  -609.411762    2      1      
iter:  32  10:05:35  -7.64  -5.48  -609.411780    2      1      

Converged after 32 iterations.

Dipole moment: (-53.284212, -25.195384, 1.199470) |e|*Ang

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

Kinetic:       +662.339914
Potential:     -809.708864
External:        +0.000000
XC:            -492.898758
Entropy (-ST):   -0.379608
Local:          +31.045732
--------------------------
Free energy:   -609.601584
Extrapolated:  -609.411780

Fermi level: -5.52996

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.83227    0.21191
  0   296     -5.63319    0.16386
  0   297     -5.57219    0.13423
  0   298     -5.32203    0.02469

  1   295     -5.86687    0.42965
  1   296     -5.62975    0.32473
  1   297     -5.56972    0.26583
  1   298     -5.34797    0.06197



Forces in eV/Ang:
  0 O    -0.00000    0.00518    2.16609
  1 Ti    0.00000   -0.04538   -3.45639
  2 Ti    0.00000   -0.00315    3.06970
  3 O    -2.45767    0.00265   -0.96912
  4 O     2.45767    0.00265   -0.96912
  5 O     0.00000   -0.00187    1.24967
  6 O    -0.00000    0.00663   -1.59450
  7 Ti    0.00000   -0.01028    1.96932
  8 Ti   -0.00000    0.02017   -1.10629
  9 O    -0.76718    0.06655    0.09339
 10 O     0.76718    0.06655    0.09339
 11 O     0.00000   -0.01001   -0.89070
 12 O    -0.00000    0.03618    0.11933
 13 Ti   -0.00000    0.50149    0.03111
 14 Ti    0.00000   -0.04004   -0.53082
 15 O    -0.14163   -0.07463    0.07772
 16 O     0.14163   -0.07463    0.07772
 17 O    -0.00000    0.23698   -1.18528
 18 O    -0.00000    0.15314    0.66233
 19 Ti   -0.00000    0.39763   -0.80492
 20 Ir    0.00000   -1.39254    1.19826
 21 O     0.28605   -1.00487   -0.05704
 22 O    -0.28605   -1.00487   -0.05704
 23 O    -0.00000    0.32384    0.24450
 24 O     0.00000   -0.00941    2.15700
 25 Ti   -0.00000    0.01988   -3.46851
 26 Ti   -0.00000    0.00386    3.06893
 27 O    -2.45491   -0.00086   -0.96746
 28 O     2.45491   -0.00086   -0.96746
 29 O     0.00000   -0.01500    1.16678
 30 O     0.00000   -0.00920   -1.59551
 31 Ti   -0.00000    0.02542    1.99252
 32 Ti   -0.00000    0.09988   -1.33516
 33 O    -0.82448   -0.03995    0.13682
 34 O     0.82448   -0.03995    0.13682
 35 O     0.00000   -0.01492   -0.86572
 36 O    -0.00000    0.07692    0.24564
 37 Ti    0.00000   -0.66146    0.02515
 38 Ti    0.00000   -0.10391   -0.62323
 39 O    -0.14898    0.09404    0.06022
 40 O     0.14898    0.09404    0.06022
 41 O    -0.00000    0.20207    0.64516
 42 O    -0.00000    0.24718    0.75638
 43 Ti    0.00000   -0.81300   -0.97980
 44 Ti    0.00000   -0.88369   -3.35203
 45 O    -0.40229    2.38074    0.83597
 46 O     0.40229    2.38074    0.83597
 47 O    -0.00000    0.28541    0.92923
 48 O    -0.00000    0.00362    2.15220
 49 Ti   -0.00000    0.02613   -3.42530
 50 Ti    0.00000   -0.00031    3.07191
 51 O    -2.45871   -0.00190   -0.96907
 52 O     2.45871   -0.00190   -0.96907
 53 O    -0.00000    0.01480    1.09428
 54 O    -0.00000    0.00405   -1.59508
 55 Ti    0.00000   -0.01196    1.99229
 56 Ti    0.00000   -0.13026   -1.19271
 57 O    -0.78816   -0.04102    0.09342
 58 O     0.78816   -0.04102    0.09342
 59 O    -0.00000    0.04182   -0.86631
 60 O     0.00000   -0.10308    0.21270
 61 Ti   -0.00000    0.01829   -0.57910
 62 Ti   -0.00000    0.18522   -0.52704
 63 O     0.00747   -0.03135    0.10673
 64 O    -0.00747   -0.03135    0.10673
 65 O     0.00000   -0.26558    0.70452
 66 O     0.00000   -0.31104    0.56190
 67 Ti   -0.00000    0.48245   -0.98850
 68 Ti   -0.00000    2.83131   -1.21974
 69 O    -0.57050   -1.70703    1.08391
 70 O     0.57050   -1.70703    1.08391
 71 O     0.00000   -0.77470    0.39157
 72 N     0.00000   -0.18694   -0.37211
 73 N    -0.00000    0.60601    1.52322
 74 O     0.00000   -0.56446   -1.06688

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.921871   24.521710    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.470405   23.472427    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.398801   25.607253    ( 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  10:10:03  -2.27   +inf  -609.715460    4      1      
iter:   2  10:11:59  -3.09  -2.75  -609.568798    3      1      
iter:   3  10:13:56  -3.45  -2.88  -609.527119    3      1      
iter:   4  10:15:54  -2.89  -3.06  -609.419161    4      1      
iter:   5  10:17:53  -3.23  -2.77  -609.435953    2      1      
iter:   6  10:19:51  -3.13  -2.62  -609.473382    4      1      
iter:   7  10:21:50  -3.73  -3.24  -609.471172    3      1      
iter:   8  10:23:49  -3.86  -3.29  -609.469239    3      1      
iter:   9  10:25:48  -3.87  -3.33  -609.451469    3      1      
iter:  10  10:27:47  -3.98  -3.51  -609.432041    3      1      
iter:  11  10:29:46  -4.61  -3.69  -609.434913    3      1      
iter:  12  10:31:43  -4.47  -3.74  -609.427900    3      1      
iter:  13  10:33:43  -4.70  -3.72  -609.432057    3      1      
iter:  14  10:35:42  -4.77  -3.94  -609.433422    3      1      
iter:  15  10:37:41  -5.21  -4.00  -609.432248    2      1      
iter:  16  10:39:40  -5.29  -4.08  -609.433023    2      1      
iter:  17  10:41:38  -5.62  -4.33  -609.432316    2      1      
iter:  18  10:43:37  -5.86  -4.37  -609.432422    2      1      
iter:  19  10:45:36  -5.98  -4.53  -609.432276    2      1      
iter:  20  10:47:35  -6.35  -4.65  -609.432303    2      1      
iter:  21  10:49:20  -6.35  -4.66  -609.432257    2      1      
iter:  22  10:51:06  -6.58  -4.76  -609.432346    2      1      
iter:  23  10:52:51  -6.78  -4.82  -609.432226    2      1      
iter:  24  10:54:35  -6.95  -4.89  -609.432329    2      1      
iter:  25  10:56:21  -6.79  -4.99  -609.432239    2      1      
iter:  26  10:58:06  -7.06  -5.23  -609.432304    2      1      
iter:  27  10:59:51  -7.29  -5.41  -609.432304    2      1      
iter:  28  11:01:36  -7.39  -5.50  -609.432298    2      1      
iter:  29  11:03:21  -7.62  -5.61  -609.432310    2      1      

Converged after 29 iterations.

Dipole moment: (-53.284130, -25.206648, 1.236093) |e|*Ang

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

Kinetic:       +665.642544
Potential:     -812.301014
External:        +0.000000
XC:            -493.633545
Entropy (-ST):   -0.381034
Local:          +31.050221
--------------------------
Free energy:   -609.622826
Extrapolated:  -609.432310

Fermi level: -5.49452

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79850    0.21208
  0   296     -5.59660    0.16336
  0   297     -5.53503    0.13331
  0   298     -5.29036    0.02553

  1   295     -5.83296    0.42987
  1   296     -5.59333    0.32387
  1   297     -5.53268    0.26412
  1   298     -5.31643    0.06409



Forces in eV/Ang:
  0 O    -0.00000    0.00518    2.16698
  1 Ti    0.00000   -0.04547   -3.45874
  2 Ti    0.00000   -0.00315    3.06971
  3 O    -2.45842    0.00266   -0.96907
  4 O     2.45842    0.00266   -0.96907
  5 O     0.00000   -0.00188    1.25097
  6 O    -0.00000    0.00664   -1.59355
  7 Ti    0.00000   -0.01037    1.96751
  8 Ti   -0.00000    0.02018   -1.10909
  9 O    -0.76699    0.06663    0.09369
 10 O     0.76699    0.06663    0.09369
 11 O     0.00000   -0.00999   -0.88900
 12 O    -0.00000    0.03603    0.12188
 13 Ti   -0.00000    0.50009    0.02833
 14 Ti    0.00000   -0.04004   -0.53585
 15 O    -0.14227   -0.07421    0.07861
 16 O     0.14227   -0.07421    0.07861
 17 O    -0.00000    0.22489   -1.17583
 18 O    -0.00000    0.15350    0.66700
 19 Ti   -0.00000    0.39515   -0.81284
 20 Ir    0.00000   -1.36701    1.14420
 21 O     0.27999   -0.99181   -0.04442
 22 O    -0.27999   -0.99181   -0.04442
 23 O    -0.00000    0.32341    0.25605
 24 O     0.00000   -0.00944    2.15788
 25 Ti   -0.00000    0.01997   -3.47091
 26 Ti   -0.00000    0.00387    3.06897
 27 O    -2.45567   -0.00087   -0.96741
 28 O     2.45567   -0.00087   -0.96741
 29 O     0.00000   -0.01506    1.16799
 30 O     0.00000   -0.00923   -1.59456
 31 Ti   -0.00000    0.02551    1.99074
 32 Ti   -0.00000    0.10000   -1.33766
 33 O    -0.82432   -0.04000    0.13716
 34 O     0.82432   -0.04000    0.13716
 35 O     0.00000   -0.01501   -0.86407
 36 O    -0.00000    0.07608    0.24698
 37 Ti    0.00000   -0.65639    0.02229
 38 Ti    0.00000   -0.10302   -0.62781
 39 O    -0.14939    0.09340    0.06095
 40 O     0.14939    0.09340    0.06095
 41 O    -0.00000    0.20144    0.64158
 42 O    -0.00000    0.24686    0.76094
 43 Ti    0.00000   -0.81211   -0.99091
 44 Ti    0.00000   -0.87547   -3.35613
 45 O    -0.40478    2.36475    0.84409
 46 O     0.40478    2.36475    0.84409
 47 O    -0.00000    0.28316    0.93618
 48 O    -0.00000    0.00365    2.15309
 49 Ti   -0.00000    0.02614   -3.42762
 50 Ti    0.00000   -0.00033    3.07194
 51 O    -2.45949   -0.00190   -0.96901
 52 O     2.45949   -0.00190   -0.96901
 53 O    -0.00000    0.01487    1.09543
 54 O    -0.00000    0.00406   -1.59413
 55 Ti    0.00000   -0.01194    1.99056
 56 Ti    0.00000   -0.13037   -1.19492
 57 O    -0.78800   -0.04108    0.09375
 58 O     0.78800   -0.04108    0.09375
 59 O    -0.00000    0.04189   -0.86471
 60 O     0.00000   -0.10318    0.21345
 61 Ti   -0.00000    0.01649   -0.57937
 62 Ti   -0.00000    0.18443   -0.53193
 63 O     0.00638   -0.03131    0.10725
 64 O    -0.00638   -0.03131    0.10725
 65 O     0.00000   -0.26451    0.70619
 66 O     0.00000   -0.31014    0.56660
 67 Ti   -0.00000    0.48421   -0.99759
 68 Ti   -0.00000    2.82546   -1.22247
 69 O    -0.56710   -1.70321    1.08310
 70 O     0.56710   -1.70321    1.08310
 71 O     0.00000   -0.77348    0.39649
 72 N     0.00000   -0.30717   -0.58502
 73 N    -0.00000    0.16425    0.45015
 74 O    -0.00000    0.08837    0.28536

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.921454   24.525693    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.472629   23.479213    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.393425   25.600530    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:07:47  -2.83   +inf  -609.531146    4      1      
iter:   2  11:09:43  -3.57  -2.99  -609.458340    3      1      
iter:   3  11:11:39  -3.94  -3.14  -609.450008    3      1      
iter:   4  11:13:34  -3.81  -3.33  -609.425347    3      1      
iter:   5  11:15:31  -3.64  -3.51  -609.452834    4      1      
iter:   6  11:17:28  -4.22  -3.42  -609.448612    3      1      
iter:   7  11:19:25  -4.25  -3.45  -609.424880    3      1      
iter:   8  11:21:21  -4.47  -3.72  -609.426350    3      1      
iter:   9  11:23:19  -4.30  -3.79  -609.432385    3      1      
iter:  10  11:25:17  -4.62  -3.76  -609.427251    3      1      
iter:  11  11:27:15  -4.97  -3.90  -609.424834    3      1      
iter:  12  11:29:12  -5.11  -4.12  -609.424226    2      1      
iter:  13  11:31:04  -5.23  -4.20  -609.424427    3      1      
iter:  14  11:32:58  -5.57  -4.45  -609.424098    2      1      
iter:  15  11:34:53  -5.97  -4.53  -609.424376    2      1      
iter:  16  11:36:48  -6.19  -4.63  -609.424035    2      1      
iter:  17  11:38:42  -6.25  -4.76  -609.424202    2      1      
iter:  18  11:40:37  -6.53  -4.85  -609.424254    2      1      
iter:  19  11:42:25  -6.61  -4.93  -609.424186    2      1      
iter:  20  11:44:08  -6.87  -5.06  -609.424216    2      1      
iter:  21  11:45:52  -7.06  -5.13  -609.424226    2      1      
iter:  22  11:47:37  -7.24  -5.22  -609.424237    2      1      
iter:  23  11:49:22  -7.33  -5.39  -609.424196    2      1      
iter:  24  11:51:07  -7.64  -5.54  -609.424235    2      1      

Converged after 24 iterations.

Dipole moment: (-53.284121, -25.212058, 1.258876) |e|*Ang

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

Kinetic:       +667.324304
Potential:     -813.602674
External:        +0.000000
XC:            -494.007704
Entropy (-ST):   -0.381748
Local:          +31.052714
--------------------------
Free energy:   -609.615109
Extrapolated:  -609.424235

Fermi level: -5.47269

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.77757    0.21216
  0   296     -5.57418    0.16310
  0   297     -5.51231    0.13284
  0   298     -5.27043    0.02597

  1   295     -5.81195    0.42999
  1   296     -5.57095    0.32339
  1   297     -5.51003    0.26323
  1   298     -5.29663    0.06521



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16683
  1 Ti    0.00000   -0.04552   -3.45965
  2 Ti    0.00000   -0.00315    3.06979
  3 O    -2.45885    0.00266   -0.96899
  4 O     2.45885    0.00266   -0.96899
  5 O     0.00000   -0.00187    1.25184
  6 O    -0.00000    0.00664   -1.59280
  7 Ti    0.00000   -0.01038    1.96673
  8 Ti   -0.00000    0.02016   -1.11056
  9 O    -0.76693    0.06666    0.09390
 10 O     0.76693    0.06666    0.09390
 11 O     0.00000   -0.00999   -0.88793
 12 O    -0.00000    0.03591    0.12372
 13 Ti   -0.00000    0.49883    0.02685
 14 Ti    0.00000   -0.04007   -0.53768
 15 O    -0.14255   -0.07402    0.07907
 16 O     0.14255   -0.07402    0.07907
 17 O    -0.00000    0.21760   -1.17048
 18 O    -0.00000    0.15366    0.66925
 19 Ti   -0.00000    0.39519   -0.81522
 20 Ir    0.00000   -1.35275    1.12358
 21 O     0.27659   -0.98477   -0.03776
 22 O    -0.27659   -0.98477   -0.03776
 23 O    -0.00000    0.32343    0.26251
 24 O     0.00000   -0.00945    2.15772
 25 Ti   -0.00000    0.02002   -3.47183
 26 Ti   -0.00000    0.00388    3.06904
 27 O    -2.45609   -0.00087   -0.96732
 28 O     2.45609   -0.00087   -0.96732
 29 O     0.00000   -0.01509    1.16882
 30 O     0.00000   -0.00924   -1.59381
 31 Ti   -0.00000    0.02551    1.98994
 32 Ti   -0.00000    0.10004   -1.33895
 33 O    -0.82425   -0.04003    0.13738
 34 O     0.82425   -0.04003    0.13738
 35 O     0.00000   -0.01504   -0.86303
 36 O    -0.00000    0.07552    0.24810
 37 Ti    0.00000   -0.65301    0.02096
 38 Ti    0.00000   -0.10255   -0.62948
 39 O    -0.14958    0.09305    0.06143
 40 O     0.14958    0.09305    0.06143
 41 O    -0.00000    0.20104    0.63969
 42 O    -0.00000    0.24689    0.76319
 43 Ti    0.00000   -0.81284   -0.99485
 44 Ti    0.00000   -0.87383   -3.35627
 45 O    -0.40624    2.35656    0.84855
 46 O     0.40624    2.35656    0.84855
 47 O    -0.00000    0.28185    0.94211
 48 O    -0.00000    0.00364    2.15292
 49 Ti   -0.00000    0.02614   -3.42852
 50 Ti    0.00000   -0.00034    3.07201
 51 O    -2.45992   -0.00190   -0.96893
 52 O     2.45992   -0.00190   -0.96893
 53 O    -0.00000    0.01488    1.09624
 54 O    -0.00000    0.00406   -1.59338
 55 Ti    0.00000   -0.01192    1.98978
 56 Ti    0.00000   -0.13038   -1.19608
 57 O    -0.78792   -0.04110    0.09395
 58 O     0.78792   -0.04110    0.09395
 59 O    -0.00000    0.04191   -0.86367
 60 O     0.00000   -0.10314    0.21440
 61 Ti   -0.00000    0.01548   -0.57900
 62 Ti   -0.00000    0.18405   -0.53385
 63 O     0.00581   -0.03126    0.10762
 64 O    -0.00581   -0.03126    0.10762
 65 O     0.00000   -0.26392    0.70698
 66 O     0.00000   -0.30982    0.56893
 67 Ti   -0.00000    0.48526   -1.00141
 68 Ti   -0.00000    2.82316   -1.22234
 69 O    -0.56544   -1.70143    1.08392
 70 O     0.56544   -1.70143    1.08392
 71 O     0.00000   -0.77298    0.40062
 72 N     0.00000   -0.52356   -1.07433
 73 N     0.00000   -0.02251   -0.01449
 74 O    -0.00000    0.41919    1.17071

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.918269   24.523480    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.473307   23.482627    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.392563   25.603404    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:12:14  -3.48   +inf  -609.446234    3      1      
iter:   2  12:14:08  -4.07  -3.48  -609.428995    3      1      
iter:   3  12:16:03  -4.12  -3.66  -609.432047    3      1      
iter:   4  12:17:57  -3.94  -3.84  -609.426529    3      1      
iter:   5  12:19:51  -4.84  -4.00  -609.429152    3      1      
iter:   6  12:21:45  -5.07  -4.04  -609.429318    3      1      
iter:   7  12:23:41  -4.89  -4.11  -609.427469    2      1      
iter:   8  12:25:37  -5.29  -4.22  -609.427818    2      1      
iter:   9  12:27:34  -5.38  -4.36  -609.427278    2      1      
iter:  10  12:29:30  -5.64  -4.49  -609.427507    2      1      
iter:  11  12:31:26  -6.11  -4.67  -609.427547    2      1      
iter:  12  12:33:21  -6.38  -4.78  -609.427315    2      1      
iter:  13  12:35:06  -6.61  -4.87  -609.427586    2      1      
iter:  14  12:36:51  -6.81  -4.93  -609.427460    2      1      
iter:  15  12:38:36  -7.07  -5.11  -609.427550    2      1      
iter:  16  12:40:19  -7.53  -5.24  -609.427473    2      1      

Converged after 16 iterations.

Dipole moment: (-53.284154, -25.212853, 1.245037) |e|*Ang

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

Kinetic:       +667.670454
Potential:     -813.892466
External:        +0.000000
XC:            -494.064771
Entropy (-ST):   -0.381828
Local:          +31.050224
--------------------------
Free energy:   -609.618387
Extrapolated:  -609.427473

Fermi level: -5.48588

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79037    0.21213
  0   296     -5.58752    0.16317
  0   297     -5.52562    0.13290
  0   298     -5.28337    0.02591

  1   295     -5.82475    0.42993
  1   296     -5.58424    0.32348
  1   297     -5.52335    0.26337
  1   298     -5.30968    0.06513



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16684
  1 Ti    0.00000   -0.04553   -3.46060
  2 Ti    0.00000   -0.00315    3.06886
  3 O    -2.45875    0.00266   -0.96909
  4 O     2.45875    0.00266   -0.96909
  5 O     0.00000   -0.00187    1.25231
  6 O    -0.00000    0.00665   -1.59241
  7 Ti    0.00000   -0.01043    1.96610
  8 Ti   -0.00000    0.02014   -1.11150
  9 O    -0.76689    0.06668    0.09399
 10 O     0.76689    0.06668    0.09399
 11 O     0.00000   -0.00998   -0.88754
 12 O    -0.00000    0.03593    0.12436
 13 Ti   -0.00000    0.49828    0.02653
 14 Ti    0.00000   -0.04016   -0.53820
 15 O    -0.14267   -0.07401    0.07914
 16 O     0.14267   -0.07401    0.07914
 17 O    -0.00000    0.21772   -1.16966
 18 O    -0.00000    0.15372    0.66958
 19 Ti   -0.00000    0.39313   -0.81490
 20 Ir    0.00000   -1.35837    1.11639
 21 O     0.27601   -0.98316   -0.03395
 22 O    -0.27601   -0.98316   -0.03395
 23 O    -0.00000    0.32312    0.26302
 24 O     0.00000   -0.00945    2.15771
 25 Ti   -0.00000    0.02002   -3.47279
 26 Ti   -0.00000    0.00388    3.06812
 27 O    -2.45599   -0.00087   -0.96742
 28 O     2.45599   -0.00087   -0.96742
 29 O     0.00000   -0.01509    1.16924
 30 O     0.00000   -0.00925   -1.59341
 31 Ti   -0.00000    0.02553    1.98929
 32 Ti   -0.00000    0.10007   -1.33984
 33 O    -0.82421   -0.04003    0.13746
 34 O     0.82421   -0.04003    0.13746
 35 O     0.00000   -0.01505   -0.86271
 36 O    -0.00000    0.07537    0.24854
 37 Ti    0.00000   -0.65213    0.02017
 38 Ti    0.00000   -0.10242   -0.62976
 39 O    -0.14963    0.09304    0.06155
 40 O     0.14963    0.09304    0.06155
 41 O    -0.00000    0.20092    0.63991
 42 O    -0.00000    0.24643    0.76327
 43 Ti    0.00000   -0.81025   -0.99364
 44 Ti    0.00000   -0.86895   -3.35403
 45 O    -0.40823    2.35405    0.85412
 46 O     0.40823    2.35405    0.85412
 47 O    -0.00000    0.28101    0.93978
 48 O    -0.00000    0.00365    2.15290
 49 Ti   -0.00000    0.02615   -3.42947
 50 Ti    0.00000   -0.00034    3.07109
 51 O    -2.45983   -0.00190   -0.96903
 52 O     2.45983   -0.00190   -0.96903
 53 O    -0.00000    0.01488    1.09666
 54 O    -0.00000    0.00407   -1.59298
 55 Ti    0.00000   -0.01190    1.98919
 56 Ti    0.00000   -0.13040   -1.19686
 57 O    -0.78788   -0.04111    0.09405
 58 O     0.78788   -0.04111    0.09405
 59 O    -0.00000    0.04192   -0.86335
 60 O     0.00000   -0.10308    0.21483
 61 Ti   -0.00000    0.01552   -0.57948
 62 Ti   -0.00000    0.18403   -0.53405
 63 O     0.00586   -0.03129    0.10771
 64 O    -0.00586   -0.03129    0.10771
 65 O     0.00000   -0.26392    0.70713
 66 O     0.00000   -0.30948    0.56899
 67 Ti   -0.00000    0.48443   -0.99922
 68 Ti   -0.00000    2.82140   -1.22222
 69 O    -0.56577   -1.70100    1.08448
 70 O     0.56577   -1.70100    1.08448
 71 O     0.00000   -0.77162    0.39984
 72 N     0.00000   -0.08665    0.01506
 73 N     0.00000   -0.31498   -0.72317
 74 O    -0.00000    0.24150    0.75457

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.915913   24.522993    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.472833   23.483305    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.392252   25.606644    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:15:29  -3.91   +inf  -609.423989    3      1      
iter:   2  13:17:26  -4.55  -3.61  -609.435030    2      1      
iter:   3  13:19:23  -4.81  -3.72  -609.428022    3      1      
iter:   4  13:21:22  -4.51  -3.93  -609.427988    3      1      
iter:   5  13:23:21  -5.19  -4.18  -609.429213    3      1      
iter:   6  13:25:19  -5.48  -4.29  -609.429609    3      1      
iter:   7  13:27:18  -5.28  -4.33  -609.429078    3      1      
iter:   8  13:29:17  -5.69  -4.42  -609.429213    2      1      
iter:   9  13:31:16  -5.97  -4.55  -609.428774    2      1      
iter:  10  13:33:15  -6.13  -4.70  -609.429018    2      1      
iter:  11  13:35:14  -6.53  -4.83  -609.428993    2      1      
iter:  12  13:37:13  -6.77  -4.92  -609.428945    2      1      
iter:  13  13:39:12  -7.02  -5.11  -609.429047    2      1      
iter:  14  13:40:57  -7.19  -5.29  -609.428900    2      1      
iter:  15  13:42:41  -7.48  -5.44  -609.428980    2      1      

Converged after 15 iterations.

Dipole moment: (-53.284115, -25.213056, 1.236519) |e|*Ang

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

Kinetic:       +667.542145
Potential:     -813.809819
External:        +0.000000
XC:            -494.019749
Entropy (-ST):   -0.381604
Local:          +31.049245
--------------------------
Free energy:   -609.619782
Extrapolated:  -609.428980

Fermi level: -5.49360

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79816    0.21213
  0   296     -5.59534    0.16321
  0   297     -5.53351    0.13299
  0   298     -5.29064    0.02581

  1   295     -5.83257    0.42995
  1   296     -5.59198    0.32349
  1   297     -5.53124    0.26355
  1   298     -5.31705    0.06493



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16777
  1 Ti    0.00000   -0.04552   -3.45931
  2 Ti    0.00000   -0.00315    3.06942
  3 O    -2.45884    0.00266   -0.96855
  4 O     2.45884    0.00266   -0.96855
  5 O     0.00000   -0.00187    1.25256
  6 O    -0.00000    0.00665   -1.59239
  7 Ti    0.00000   -0.01042    1.96632
  8 Ti   -0.00000    0.02017   -1.11138
  9 O    -0.76695    0.06668    0.09406
 10 O     0.76695    0.06668    0.09406
 11 O     0.00000   -0.00998   -0.88764
 12 O    -0.00000    0.03604    0.12435
 13 Ti   -0.00000    0.49844    0.02653
 14 Ti    0.00000   -0.04024   -0.53879
 15 O    -0.14267   -0.07403    0.07907
 16 O     0.14267   -0.07403    0.07907
 17 O    -0.00000    0.22007   -1.16846
 18 O    -0.00000    0.15382    0.66938
 19 Ti   -0.00000    0.39193   -0.81703
 20 Ir    0.00000   -1.36369    1.10931
 21 O     0.27601   -0.98362   -0.03561
 22 O    -0.27601   -0.98362   -0.03561
 23 O    -0.00000    0.32280    0.26013
 24 O     0.00000   -0.00945    2.15866
 25 Ti   -0.00000    0.02001   -3.47149
 26 Ti   -0.00000    0.00388    3.06867
 27 O    -2.45608   -0.00087   -0.96688
 28 O     2.45608   -0.00087   -0.96688
 29 O     0.00000   -0.01508    1.16951
 30 O     0.00000   -0.00924   -1.59341
 31 Ti   -0.00000    0.02552    1.98952
 32 Ti   -0.00000    0.10004   -1.33972
 33 O    -0.82428   -0.04003    0.13754
 34 O     0.82428   -0.04003    0.13754
 35 O     0.00000   -0.01505   -0.86280
 36 O    -0.00000    0.07540    0.24846
 37 Ti    0.00000   -0.65229    0.01968
 38 Ti    0.00000   -0.10250   -0.63029
 39 O    -0.14956    0.09310    0.06143
 40 O     0.14956    0.09310    0.06143
 41 O    -0.00000    0.20087    0.64025
 42 O    -0.00000    0.24626    0.76291
 43 Ti    0.00000   -0.80892   -0.99547
 44 Ti    0.00000   -0.86733   -3.35585
 45 O    -0.40876    2.35463    0.85255
 46 O     0.40876    2.35463    0.85255
 47 O    -0.00000    0.28161    0.93603
 48 O    -0.00000    0.00365    2.15385
 49 Ti   -0.00000    0.02615   -3.42818
 50 Ti    0.00000   -0.00034    3.07165
 51 O    -2.45991   -0.00190   -0.96849
 52 O     2.45991   -0.00190   -0.96849
 53 O    -0.00000    0.01488    1.09693
 54 O    -0.00000    0.00407   -1.59298
 55 Ti    0.00000   -0.01191    1.98938
 56 Ti    0.00000   -0.13041   -1.19682
 57 O    -0.78795   -0.04111    0.09413
 58 O     0.78795   -0.04111    0.09413
 59 O    -0.00000    0.04192   -0.86346
 60 O     0.00000   -0.10302    0.21475
 61 Ti   -0.00000    0.01568   -0.57994
 62 Ti   -0.00000    0.18420   -0.53445
 63 O     0.00601   -0.03131    0.10762
 64 O    -0.00601   -0.03131    0.10762
 65 O     0.00000   -0.26402    0.70748
 66 O     0.00000   -0.30932    0.56867
 67 Ti   -0.00000    0.48386   -0.99983
 68 Ti   -0.00000    2.82057   -1.22430
 69 O    -0.56626   -1.70157    1.08283
 70 O     0.56626   -1.70157    1.08283
 71 O     0.00000   -0.77169    0.39721
 72 N    -0.00000    0.11958    0.49799
 73 N     0.00000   -0.38322   -0.90369
 74 O    -0.00000    0.11106    0.46459

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.914012   24.523414    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.472286   23.483732    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.391707   25.609318    ( 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  14:13:49  -4.18   +inf  -609.421519    3      1      
iter:   2  14:15:44  -4.79  -3.67  -609.436042    3      1      
iter:   3  14:17:38  -5.19  -3.81  -609.429828    3      1      
iter:   4  14:19:33  -4.93  -4.07  -609.428851    3      1      
iter:   5  14:21:29  -5.16  -4.21  -609.429413    2      1      
iter:   6  14:23:24  -5.81  -4.41  -609.430951    3      1      
iter:   7  14:25:19  -5.67  -4.43  -609.429751    3      1      
iter:   8  14:27:13  -5.96  -4.60  -609.429894    2      1      
iter:   9  14:29:08  -6.07  -4.66  -609.429661    2      1      
iter:  10  14:31:02  -6.35  -4.86  -609.429749    2      1      
iter:  11  14:32:56  -6.81  -4.89  -609.429773    2      1      
iter:  12  14:34:51  -7.03  -4.98  -609.429694    2      1      
iter:  13  14:36:37  -7.27  -5.06  -609.429821    2      1      
iter:  14  14:38:20  -7.39  -5.29  -609.429740    2      1      
iter:  15  14:40:05  -7.64  -5.42  -609.429763    2      1      

Converged after 15 iterations.

Dipole moment: (-53.284136, -25.212930, 1.231369) |e|*Ang

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

Kinetic:       +667.347267
Potential:     -813.663178
External:        +0.000000
XC:            -493.972007
Entropy (-ST):   -0.381497
Local:          +31.048903
--------------------------
Free energy:   -609.620512
Extrapolated:  -609.429763

Fermi level: -5.49842

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80287    0.21212
  0   296     -5.60029    0.16327
  0   297     -5.53845    0.13305
  0   298     -5.29511    0.02573

  1   295     -5.83729    0.42993
  1   296     -5.59687    0.32355
  1   297     -5.53617    0.26367
  1   298     -5.32161    0.06479



Forces in eV/Ang:
  0 O    -0.00000    0.00518    2.16794
  1 Ti    0.00000   -0.04552   -3.45913
  2 Ti    0.00000   -0.00316    3.06961
  3 O    -2.45874    0.00266   -0.96842
  4 O     2.45874    0.00266   -0.96842
  5 O     0.00000   -0.00187    1.25253
  6 O    -0.00000    0.00665   -1.59256
  7 Ti    0.00000   -0.01042    1.96646
  8 Ti   -0.00000    0.02017   -1.11123
  9 O    -0.76700    0.06668    0.09407
 10 O     0.76700    0.06668    0.09407
 11 O     0.00000   -0.00998   -0.88770
 12 O    -0.00000    0.03603    0.12447
 13 Ti   -0.00000    0.49820    0.02628
 14 Ti    0.00000   -0.04023   -0.53887
 15 O    -0.14252   -0.07401    0.07897
 16 O     0.14252   -0.07401    0.07897
 17 O    -0.00000    0.22067   -1.16872
 18 O    -0.00000    0.15385    0.66895
 19 Ti   -0.00000    0.39166   -0.81679
 20 Ir    0.00000   -1.36612    1.10970
 21 O     0.27577   -0.98347   -0.03542
 22 O    -0.27577   -0.98347   -0.03542
 23 O    -0.00000    0.32269    0.25987
 24 O     0.00000   -0.00945    2.15883
 25 Ti   -0.00000    0.02002   -3.47131
 26 Ti   -0.00000    0.00388    3.06886
 27 O    -2.45598   -0.00087   -0.96675
 28 O     2.45598   -0.00087   -0.96675
 29 O     0.00000   -0.01508    1.16948
 30 O     0.00000   -0.00923   -1.59358
 31 Ti   -0.00000    0.02552    1.98966
 32 Ti   -0.00000    0.10002   -1.33957
 33 O    -0.82432   -0.04003    0.13755
 34 O     0.82432   -0.04003    0.13755
 35 O     0.00000   -0.01505   -0.86286
 36 O    -0.00000    0.07538    0.24849
 37 Ti    0.00000   -0.65229    0.01943
 38 Ti    0.00000   -0.10251   -0.63030
 39 O    -0.14946    0.09311    0.06134
 40 O     0.14946    0.09311    0.06134
 41 O    -0.00000    0.20087    0.64034
 42 O    -0.00000    0.24619    0.76252
 43 Ti    0.00000   -0.80835   -0.99473
 44 Ti    0.00000   -0.86764   -3.35375
 45 O    -0.40945    2.35453    0.85349
 46 O     0.40945    2.35453    0.85349
 47 O    -0.00000    0.28153    0.93518
 48 O    -0.00000    0.00365    2.15402
 49 Ti   -0.00000    0.02615   -3.42800
 50 Ti    0.00000   -0.00033    3.07184
 51 O    -2.45981   -0.00190   -0.96836
 52 O     2.45981   -0.00190   -0.96836
 53 O    -0.00000    0.01488    1.09690
 54 O    -0.00000    0.00406   -1.59315
 55 Ti    0.00000   -0.01190    1.98952
 56 Ti    0.00000   -0.13039   -1.19669
 57 O    -0.78799   -0.04110    0.09413
 58 O     0.78799   -0.04110    0.09413
 59 O    -0.00000    0.04192   -0.86353
 60 O     0.00000   -0.10290    0.21479
 61 Ti   -0.00000    0.01579   -0.58017
 62 Ti   -0.00000    0.18419   -0.53442
 63 O     0.00611   -0.03131    0.10753
 64 O    -0.00611   -0.03131    0.10753
 65 O     0.00000   -0.26404    0.70735
 66 O     0.00000   -0.30933    0.56825
 67 Ti   -0.00000    0.48354   -0.99936
 68 Ti   -0.00000    2.82028   -1.22442
 69 O    -0.56663   -1.70178    1.08257
 70 O     0.56663   -1.70178    1.08257
 71 O     0.00000   -0.77139    0.39677
 72 N    -0.00000    0.22901    0.72791
 73 N     0.00000   -0.40077   -0.94775
 74 O    -0.00000    0.02133    0.28867

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.913466   24.523643    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.472250   23.485012    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.390895   25.610869    ( 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  15:10:02  -4.65   +inf  -609.429487    3      1      
iter:   2  15:11:57  -5.34  -4.25  -609.429083    3      1      
iter:   3  15:13:52  -5.20  -4.32  -609.428674    2      1      
iter:   4  15:15:48  -5.14  -4.41  -609.429259    3      1      
iter:   5  15:17:43  -6.10  -4.68  -609.428787    2      1      
iter:   6  15:19:39  -6.60  -4.79  -609.428945    2      1      
iter:   7  15:21:34  -6.31  -4.88  -609.428820    2      1      
iter:   8  15:23:29  -6.37  -4.94  -609.428870    2      1      
iter:   9  15:25:25  -6.76  -5.11  -609.428900    2      1      
iter:  10  15:27:20  -7.37  -5.35  -609.428924    2      1      
iter:  11  15:29:17  -7.67  -5.45  -609.428888    2      1      

Converged after 11 iterations.

Dipole moment: (-53.284142, -25.212952, 1.229132) |e|*Ang

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

Kinetic:       +667.382227
Potential:     -813.693093
External:        +0.000000
XC:            -493.977415
Entropy (-ST):   -0.381595
Local:          +31.050190
--------------------------
Free energy:   -609.619685
Extrapolated:  -609.428888

Fermi level: -5.50056

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80491    0.21211
  0   296     -5.60243    0.16327
  0   297     -5.54058    0.13305
  0   298     -5.29730    0.02574

  1   295     -5.83932    0.42992
  1   296     -5.59899    0.32354
  1   297     -5.53830    0.26367
  1   298     -5.32383    0.06483



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16762
  1 Ti    0.00000   -0.04553   -3.45992
  2 Ti    0.00000   -0.00315    3.06910
  3 O    -2.45877    0.00266   -0.96867
  4 O     2.45877    0.00266   -0.96867
  5 O     0.00000   -0.00186    1.25249
  6 O    -0.00000    0.00665   -1.59240
  7 Ti    0.00000   -0.01040    1.96635
  8 Ti   -0.00000    0.02016   -1.11152
  9 O    -0.76695    0.06668    0.09415
 10 O     0.76695    0.06668    0.09415
 11 O     0.00000   -0.00998   -0.88741
 12 O    -0.00000    0.03602    0.12498
 13 Ti   -0.00000    0.49794    0.02629
 14 Ti    0.00000   -0.04022   -0.53876
 15 O    -0.14252   -0.07396    0.07913
 16 O     0.14252   -0.07396    0.07913
 17 O    -0.00000    0.22033   -1.16784
 18 O    -0.00000    0.15388    0.66957
 19 Ti   -0.00000    0.39165   -0.81615
 20 Ir    0.00000   -1.36662    1.10897
 21 O     0.27528   -0.98244   -0.03349
 22 O    -0.27528   -0.98244   -0.03349
 23 O    -0.00000    0.32284    0.26051
 24 O     0.00000   -0.00945    2.15851
 25 Ti   -0.00000    0.02001   -3.47210
 26 Ti   -0.00000    0.00387    3.06835
 27 O    -2.45601   -0.00087   -0.96701
 28 O     2.45601   -0.00087   -0.96701
 29 O     0.00000   -0.01508    1.16943
 30 O     0.00000   -0.00923   -1.59342
 31 Ti   -0.00000    0.02551    1.98955
 32 Ti   -0.00000    0.09999   -1.33989
 33 O    -0.82427   -0.04003    0.13762
 34 O     0.82427   -0.04003    0.13762
 35 O     0.00000   -0.01506   -0.86260
 36 O    -0.00000    0.07522    0.24889
 37 Ti    0.00000   -0.65211    0.01940
 38 Ti    0.00000   -0.10253   -0.63013
 39 O    -0.14948    0.09305    0.06153
 40 O     0.14948    0.09305    0.06153
 41 O    -0.00000    0.20090    0.64040
 42 O    -0.00000    0.24612    0.76304
 43 Ti    0.00000   -0.80837   -0.99373
 44 Ti    0.00000   -0.86657   -3.35431
 45 O    -0.41001    2.35310    0.85618
 46 O     0.41001    2.35310    0.85618
 47 O    -0.00000    0.28120    0.93572
 48 O    -0.00000    0.00365    2.15370
 49 Ti   -0.00000    0.02615   -3.42878
 50 Ti    0.00000   -0.00033    3.07132
 51 O    -2.45984   -0.00190   -0.96862
 52 O     2.45984   -0.00190   -0.96862
 53 O    -0.00000    0.01489    1.09685
 54 O    -0.00000    0.00406   -1.59299
 55 Ti    0.00000   -0.01190    1.98939
 56 Ti    0.00000   -0.13035   -1.19700
 57 O    -0.78794   -0.04110    0.09419
 58 O     0.78794   -0.04110    0.09419
 59 O    -0.00000    0.04192   -0.86327
 60 O     0.00000   -0.10270    0.21515
 61 Ti   -0.00000    0.01575   -0.57991
 62 Ti   -0.00000    0.18421   -0.53424
 63 O     0.00605   -0.03131    0.10772
 64 O    -0.00605   -0.03131    0.10772
 65 O     0.00000   -0.26399    0.70761
 66 O     0.00000   -0.30933    0.56875
 67 Ti   -0.00000    0.48357   -0.99843
 68 Ti   -0.00000    2.81996   -1.22398
 69 O    -0.56653   -1.70148    1.08323
 70 O     0.56653   -1.70148    1.08323
 71 O     0.00000   -0.77124    0.39728
 72 N    -0.00000    0.31241    0.92964
 73 N     0.00000   -0.45375   -1.06801
 74 O     0.00000   -0.01613    0.21634

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.912141   24.523679    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.470549   23.482562    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.392119   25.615974    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:14:42  -3.38   +inf  -609.410039    4      1      
iter:   2  16:16:40  -3.65  -3.06  -609.479051    4      1      
iter:   3  16:18:38  -4.44  -3.22  -609.449489    3      1      
iter:   4  16:20:37  -4.51  -3.41  -609.438074    3      1      
iter:   5  16:22:34  -3.93  -3.65  -609.418517    4      1      
iter:   6  16:24:33  -4.13  -3.50  -609.451160    3      1      
iter:   7  16:26:31  -4.83  -3.53  -609.444906    3      1      
iter:   8  16:28:29  -4.32  -3.63  -609.420513    4      1      
iter:   9  16:30:28  -4.58  -3.62  -609.436383    3      1      
iter:  10  16:32:26  -5.41  -3.94  -609.433578    3      1      
iter:  11  16:34:24  -5.48  -4.15  -609.431223    3      1      
iter:  12  16:36:23  -5.47  -4.32  -609.431272    3      1      
iter:  13  16:38:22  -5.75  -4.40  -609.431505    2      1      
iter:  14  16:40:21  -5.89  -4.46  -609.431449    3      1      
iter:  15  16:42:19  -6.17  -4.63  -609.431500    2      1      
iter:  16  16:44:04  -6.54  -4.73  -609.431641    2      1      
iter:  17  16:45:48  -6.90  -4.91  -609.431514    2      1      
iter:  18  16:47:33  -7.02  -5.00  -609.431647    2      1      
iter:  19  16:49:17  -7.15  -5.07  -609.431566    2      1      
iter:  20  16:51:02  -7.50  -5.16  -609.431578    2      1      

Converged after 20 iterations.

Dipole moment: (-53.284133, -25.211514, 1.219644) |e|*Ang

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

Kinetic:       +666.494104
Potential:     -813.005825
External:        +0.000000
XC:            -493.773806
Entropy (-ST):   -0.381178
Local:          +31.044538
--------------------------
Free energy:   -609.622167
Extrapolated:  -609.431578

Fermi level: -5.50976

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.81375    0.21208
  0   296     -5.61193    0.16340
  0   297     -5.55023    0.13329
  0   298     -5.30547    0.02550

  1   295     -5.84820    0.42987
  1   296     -5.60841    0.32373
  1   297     -5.54794    0.26413
  1   298     -5.33203    0.06428



Forces in eV/Ang:
  0 O    -0.00000    0.00518    2.16778
  1 Ti    0.00000   -0.04551   -3.45885
  2 Ti    0.00000   -0.00316    3.06905
  3 O    -2.45871    0.00266   -0.96851
  4 O     2.45871    0.00266   -0.96851
  5 O     0.00000   -0.00186    1.25256
  6 O    -0.00000    0.00664   -1.59273
  7 Ti    0.00000   -0.01042    1.96678
  8 Ti   -0.00000    0.02017   -1.11049
  9 O    -0.76694    0.06667    0.09403
 10 O     0.76694    0.06667    0.09403
 11 O     0.00000   -0.00998   -0.88771
 12 O    -0.00000    0.03623    0.12468
 13 Ti   -0.00000    0.49793    0.02678
 14 Ti    0.00000   -0.04021   -0.53772
 15 O    -0.14247   -0.07405    0.07886
 16 O     0.14247   -0.07405    0.07886
 17 O    -0.00000    0.22417   -1.16991
 18 O    -0.00000    0.15375    0.66840
 19 Ti   -0.00000    0.39192   -0.81449
 20 Ir    0.00000   -1.37327    1.11602
 21 O     0.27674   -0.98572   -0.03724
 22 O    -0.27674   -0.98572   -0.03724
 23 O    -0.00000    0.32266    0.25726
 24 O     0.00000   -0.00945    2.15867
 25 Ti   -0.00000    0.02001   -3.47101
 26 Ti   -0.00000    0.00388    3.06829
 27 O    -2.45595   -0.00087   -0.96685
 28 O     2.45595   -0.00087   -0.96685
 29 O     0.00000   -0.01508    1.16952
 30 O     0.00000   -0.00924   -1.59374
 31 Ti   -0.00000    0.02553    1.98999
 32 Ti   -0.00000    0.10000   -1.33875
 33 O    -0.82426   -0.04002    0.13753
 34 O     0.82426   -0.04002    0.13753
 35 O     0.00000   -0.01504   -0.86288
 36 O    -0.00000    0.07547    0.24867
 37 Ti    0.00000   -0.65288    0.01961
 38 Ti    0.00000   -0.10268   -0.62926
 39 O    -0.14939    0.09326    0.06123
 40 O     0.14939    0.09326    0.06123
 41 O    -0.00000    0.20094    0.64106
 42 O    -0.00000    0.24610    0.76178
 43 Ti    0.00000   -0.80797   -0.99127
 44 Ti    0.00000   -0.86899   -3.34965
 45 O    -0.40969    2.35693    0.85312
 46 O     0.40969    2.35693    0.85312
 47 O    -0.00000    0.28211    0.93230
 48 O    -0.00000    0.00365    2.15386
 49 Ti   -0.00000    0.02614   -3.42769
 50 Ti    0.00000   -0.00033    3.07127
 51 O    -2.45978   -0.00190   -0.96845
 52 O     2.45978   -0.00190   -0.96845
 53 O    -0.00000    0.01489    1.09695
 54 O    -0.00000    0.00407   -1.59331
 55 Ti    0.00000   -0.01191    1.98985
 56 Ti    0.00000   -0.13038   -1.19597
 57 O    -0.78794   -0.04109    0.09411
 58 O     0.78794   -0.04109    0.09411
 59 O    -0.00000    0.04191   -0.86355
 60 O     0.00000   -0.10286    0.21506
 61 Ti   -0.00000    0.01638   -0.58009
 62 Ti   -0.00000    0.18432   -0.53323
 63 O     0.00631   -0.03136    0.10749
 64 O    -0.00631   -0.03136    0.10749
 65 O     0.00000   -0.26420    0.70734
 66 O     0.00000   -0.30940    0.56750
 67 Ti   -0.00000    0.48284   -0.99655
 68 Ti   -0.00000    2.82080   -1.22380
 69 O    -0.56747   -1.70250    1.08241
 70 O     0.56747   -1.70250    1.08241
 71 O     0.00000   -0.77148    0.39505
 72 N    -0.00000    0.36627    1.03277
 73 N     0.00000   -0.32286   -0.79139
 74 O     0.00000   -0.18989   -0.16989

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.911375   24.524936    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.469517   23.481402    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.391886   25.618335    ( 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  17:05:40  -4.02   +inf  -609.416490    3      1      
iter:   2  17:07:36  -4.37  -3.43  -609.449064    3      1      
iter:   3  17:09:31  -5.14  -3.59  -609.436924    3      1      
iter:   4  17:11:27  -5.29  -3.84  -609.434728    3      1      
iter:   5  17:13:22  -4.73  -4.01  -609.430381    3      1      
iter:   6  17:15:17  -5.02  -4.08  -609.438161    3      1      
iter:   7  17:17:11  -4.96  -4.02  -609.430587    3      1      
iter:   8  17:19:05  -5.70  -4.25  -609.433331    3      1      
iter:   9  17:21:00  -5.97  -4.53  -609.432941    2      1      
iter:  10  17:22:55  -6.08  -4.72  -609.433146    2      1      
iter:  11  17:24:51  -6.38  -4.76  -609.433291    2      1      
iter:  12  17:26:47  -6.49  -4.77  -609.433187    2      1      
iter:  13  17:28:40  -6.76  -4.85  -609.433213    2      1      
iter:  14  17:30:24  -6.86  -4.91  -609.433121    2      1      
iter:  15  17:32:09  -7.21  -5.30  -609.433162    2      1      
iter:  16  17:33:53  -7.25  -5.35  -609.433142    2      1      
iter:  17  17:35:39  -7.63  -5.43  -609.433169    2      1      

Converged after 17 iterations.

Dipole moment: (-53.284144, -25.210103, 1.217694) |e|*Ang

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

Kinetic:       +666.030861
Potential:     -812.643714
External:        +0.000000
XC:            -493.677381
Entropy (-ST):   -0.381005
Local:          +31.047568
--------------------------
Free energy:   -609.623672
Extrapolated:  -609.433169

Fermi level: -5.51159

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.81550    0.21207
  0   296     -5.61386    0.16344
  0   297     -5.55223    0.13338
  0   298     -5.30687    0.02541

  1   295     -5.84993    0.42986
  1   296     -5.61028    0.32376
  1   297     -5.54992    0.26430
  1   298     -5.33349    0.06408



Forces in eV/Ang:
  0 O    -0.00000    0.00518    2.16756
  1 Ti    0.00000   -0.04551   -3.45943
  2 Ti    0.00000   -0.00316    3.06886
  3 O    -2.45863    0.00266   -0.96856
  4 O     2.45863    0.00266   -0.96856
  5 O     0.00000   -0.00186    1.25226
  6 O    -0.00000    0.00664   -1.59270
  7 Ti    0.00000   -0.01041    1.96677
  8 Ti   -0.00000    0.02017   -1.11069
  9 O    -0.76698    0.06666    0.09397
 10 O     0.76698    0.06666    0.09397
 11 O     0.00000   -0.00998   -0.88816
 12 O    -0.00000    0.03613    0.12420
 13 Ti   -0.00000    0.49789    0.02696
 14 Ti    0.00000   -0.04020   -0.53710
 15 O    -0.14224   -0.07410    0.07875
 16 O     0.14224   -0.07410    0.07875
 17 O    -0.00000    0.22475   -1.17001
 18 O    -0.00000    0.15368    0.66748
 19 Ti   -0.00000    0.39258   -0.81339
 20 Ir    0.00000   -1.37437    1.12199
 21 O     0.27712   -0.98680   -0.03871
 22 O    -0.27712   -0.98680   -0.03871
 23 O    -0.00000    0.32272    0.25615
 24 O     0.00000   -0.00945    2.15845
 25 Ti   -0.00000    0.02000   -3.47159
 26 Ti   -0.00000    0.00388    3.06811
 27 O    -2.45587   -0.00087   -0.96690
 28 O     2.45587   -0.00087   -0.96690
 29 O     0.00000   -0.01507    1.16921
 30 O     0.00000   -0.00923   -1.59371
 31 Ti   -0.00000    0.02553    1.98997
 32 Ti   -0.00000    0.09998   -1.33903
 33 O    -0.82430   -0.04002    0.13744
 34 O     0.82430   -0.04002    0.13744
 35 O     0.00000   -0.01502   -0.86332
 36 O    -0.00000    0.07548    0.24825
 37 Ti    0.00000   -0.65312    0.02023
 38 Ti    0.00000   -0.10277   -0.62867
 39 O    -0.14925    0.09331    0.06115
 40 O     0.14925    0.09331    0.06115
 41 O    -0.00000    0.20099    0.64148
 42 O    -0.00000    0.24621    0.76108
 43 Ti    0.00000   -0.80862   -0.98993
 44 Ti    0.00000   -0.87119   -3.34983
 45 O    -0.40955    2.35819    0.85207
 46 O     0.40955    2.35819    0.85207
 47 O    -0.00000    0.28247    0.93217
 48 O    -0.00000    0.00365    2.15364
 49 Ti   -0.00000    0.02615   -3.42829
 50 Ti    0.00000   -0.00033    3.07109
 51 O    -2.45970   -0.00190   -0.96851
 52 O     2.45970   -0.00190   -0.96851
 53 O    -0.00000    0.01488    1.09667
 54 O    -0.00000    0.00407   -1.59328
 55 Ti    0.00000   -0.01192    1.98983
 56 Ti    0.00000   -0.13037   -1.19629
 57 O    -0.78798   -0.04108    0.09404
 58 O     0.78798   -0.04108    0.09404
 59 O    -0.00000    0.04190   -0.86398
 60 O     0.00000   -0.10271    0.21471
 61 Ti   -0.00000    0.01632   -0.57973
 62 Ti   -0.00000    0.18435   -0.53267
 63 O     0.00648   -0.03135    0.10743
 64 O    -0.00648   -0.03135    0.10743
 65 O     0.00000   -0.26429    0.70691
 66 O     0.00000   -0.30956    0.56671
 67 Ti   -0.00000    0.48272   -0.99576
 68 Ti   -0.00000    2.82157   -1.22325
 69 O    -0.56777   -1.70280    1.08237
 70 O     0.56777   -1.70280    1.08237
 71 O     0.00000   -0.77179    0.39495
 72 N    -0.00000    0.31141    0.86714
 73 N     0.00000   -0.21099   -0.52637
 74 O     0.00000   -0.24096   -0.26193

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.910772   24.526097    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.469089   23.481622    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.390855   25.619651    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:59:47  -4.75   +inf  -609.428099    3      1      
iter:   2  18:01:44  -5.37  -3.99  -609.437081    3      1      
iter:   3  18:03:39  -6.01  -4.16  -609.434188    3      1      
iter:   4  18:05:36  -6.29  -4.41  -609.434033    3      1      
iter:   5  18:07:32  -5.82  -4.54  -609.433681    3      1      
iter:   6  18:09:27  -6.21  -4.77  -609.434126    2      1      
iter:   7  18:11:24  -6.21  -4.87  -609.433794    3      1      
iter:   8  18:13:20  -6.75  -5.02  -609.433866    2      1      
iter:   9  18:15:16  -6.90  -5.05  -609.433794    2      1      
iter:  10  18:17:11  -7.09  -5.25  -609.433865    2      1      
iter:  11  18:19:05  -7.48  -5.25  -609.433851    2      1      

Converged after 11 iterations.

Dipole moment: (-53.284175, -25.210252, 1.218431) |e|*Ang

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

Kinetic:       +665.888795
Potential:     -812.530231
External:        +0.000000
XC:            -493.649584
Entropy (-ST):   -0.380978
Local:          +31.047659
--------------------------
Free energy:   -609.624340
Extrapolated:  -609.433851

Fermi level: -5.51091

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.81487    0.21207
  0   296     -5.61318    0.16344
  0   297     -5.55157    0.13339
  0   298     -5.30612    0.02539

  1   295     -5.84930    0.42987
  1   296     -5.60956    0.32373
  1   297     -5.54926    0.26432
  1   298     -5.33278    0.06406



Forces in eV/Ang:
  0 O    -0.00000    0.00518    2.16758
  1 Ti    0.00000   -0.04551   -3.45942
  2 Ti    0.00000   -0.00316    3.06873
  3 O    -2.45830    0.00266   -0.96857
  4 O     2.45830    0.00266   -0.96857
  5 O     0.00000   -0.00186    1.25180
  6 O    -0.00000    0.00664   -1.59272
  7 Ti    0.00000   -0.01041    1.96649
  8 Ti   -0.00000    0.02016   -1.11103
  9 O    -0.76711    0.06667    0.09390
 10 O     0.76711    0.06667    0.09390
 11 O     0.00000   -0.00999   -0.88824
 12 O    -0.00000    0.03606    0.12425
 13 Ti   -0.00000    0.49731    0.02673
 14 Ti    0.00000   -0.04012   -0.53674
 15 O    -0.14206   -0.07407    0.07878
 16 O     0.14206   -0.07407    0.07878
 17 O    -0.00000    0.22426   -1.16975
 18 O    -0.00000    0.15358    0.66727
 19 Ti   -0.00000    0.39298   -0.81247
 20 Ir    0.00000   -1.37324    1.12621
 21 O     0.27662   -0.98618   -0.03746
 22 O    -0.27662   -0.98618   -0.03746
 23 O    -0.00000    0.32290    0.25760
 24 O     0.00000   -0.00944    2.15849
 25 Ti   -0.00000    0.02001   -3.47159
 26 Ti   -0.00000    0.00387    3.06798
 27 O    -2.45553   -0.00087   -0.96691
 28 O     2.45553   -0.00087   -0.96691
 29 O     0.00000   -0.01507    1.16873
 30 O     0.00000   -0.00924   -1.59374
 31 Ti   -0.00000    0.02553    1.98969
 32 Ti   -0.00000    0.10000   -1.33934
 33 O    -0.82442   -0.04003    0.13735
 34 O     0.82442   -0.04003    0.13735
 35 O     0.00000   -0.01502   -0.86342
 36 O    -0.00000    0.07538    0.24825
 37 Ti    0.00000   -0.65263    0.02040
 38 Ti    0.00000   -0.10273   -0.62830
 39 O    -0.14915    0.09326    0.06121
 40 O     0.14915    0.09326    0.06121
 41 O    -0.00000    0.20088    0.64162
 42 O    -0.00000    0.24626    0.76090
 43 Ti    0.00000   -0.80889   -0.98844
 44 Ti    0.00000   -0.87311   -3.34675
 45 O    -0.41043    2.35753    0.85422
 46 O     0.41043    2.35753    0.85422
 47 O    -0.00000    0.28200    0.93362
 48 O    -0.00000    0.00365    2.15366
 49 Ti   -0.00000    0.02614   -3.42828
 50 Ti    0.00000   -0.00033    3.07095
 51 O    -2.45936   -0.00190   -0.96851
 52 O     2.45936   -0.00190   -0.96851
 53 O    -0.00000    0.01488    1.09618
 54 O    -0.00000    0.00407   -1.59331
 55 Ti    0.00000   -0.01192    1.98956
 56 Ti    0.00000   -0.13038   -1.19660
 57 O    -0.78811   -0.04107    0.09395
 58 O     0.78811   -0.04107    0.09395
 59 O    -0.00000    0.04190   -0.86406
 60 O     0.00000   -0.10256    0.21476
 61 Ti   -0.00000    0.01621   -0.57942
 62 Ti   -0.00000    0.18424   -0.53232
 63 O     0.00650   -0.03132    0.10746
 64 O    -0.00650   -0.03132    0.10746
 65 O     0.00000   -0.26410    0.70682
 66 O     0.00000   -0.30959    0.56651
 67 Ti   -0.00000    0.48274   -0.99519
 68 Ti   -0.00000    2.82193   -1.22214
 69 O    -0.56786   -1.70268    1.08294
 70 O     0.56786   -1.70268    1.08294
 71 O     0.00000   -0.77147    0.39606
 72 N    -0.00000    0.27747    0.78578
 73 N     0.00000   -0.17951   -0.44606
 74 O     0.00000   -0.25470   -0.25767

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.910530   24.527539    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.468584   23.481762    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.389431   25.620660    ( 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  18:53:12  -4.66   +inf  -609.429748    2      1      
iter:   2  18:55:07  -5.24  -3.96  -609.437855    3      1      
iter:   3  18:57:03  -5.70  -4.15  -609.435014    3      1      
iter:   4  18:58:59  -5.56  -4.38  -609.434963    3      1      
iter:   5  19:00:55  -5.59  -4.55  -609.434692    2      1      
iter:   6  19:02:51  -6.27  -4.65  -609.435397    2      1      
iter:   7  19:04:47  -6.20  -4.70  -609.434877    3      1      
iter:   8  19:06:41  -6.63  -4.92  -609.434977    2      1      
iter:   9  19:08:36  -6.66  -4.95  -609.434830    2      1      
iter:  10  19:10:31  -6.99  -5.13  -609.434932    2      1      
iter:  11  19:12:27  -7.50  -5.16  -609.434889    2      1      

Converged after 11 iterations.

Dipole moment: (-53.284181, -25.209963, 1.220345) |e|*Ang

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

Kinetic:       +665.781636
Potential:     -812.445303
External:        +0.000000
XC:            -493.630026
Entropy (-ST):   -0.381039
Local:          +31.049323
--------------------------
Free energy:   -609.625409
Extrapolated:  -609.434889

Fermi level: -5.50917

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.81311    0.21207
  0   296     -5.61139    0.16343
  0   297     -5.54982    0.13339
  0   298     -5.30443    0.02540

  1   295     -5.84752    0.42986
  1   296     -5.60775    0.32367
  1   297     -5.54751    0.26431
  1   298     -5.33112    0.06411



Forces in eV/Ang:
  0 O    -0.00000    0.00518    2.16737
  1 Ti    0.00000   -0.04551   -3.46002
  2 Ti    0.00000   -0.00316    3.06832
  3 O    -2.45850    0.00266   -0.96873
  4 O     2.45850    0.00266   -0.96873
  5 O     0.00000   -0.00186    1.25207
  6 O    -0.00000    0.00664   -1.59261
  7 Ti    0.00000   -0.01043    1.96623
  8 Ti   -0.00000    0.02017   -1.11136
  9 O    -0.76708    0.06667    0.09384
 10 O     0.76708    0.06667    0.09384
 11 O     0.00000   -0.00999   -0.88831
 12 O    -0.00000    0.03606    0.12423
 13 Ti   -0.00000    0.49701    0.02676
 14 Ti    0.00000   -0.04011   -0.53631
 15 O    -0.14201   -0.07410    0.07877
 16 O     0.14201   -0.07410    0.07877
 17 O    -0.00000    0.22407   -1.16911
 18 O    -0.00000    0.15351    0.66696
 19 Ti   -0.00000    0.39358   -0.81204
 20 Ir    0.00000   -1.37150    1.12669
 21 O     0.27645   -0.98615   -0.03796
 22 O    -0.27645   -0.98615   -0.03796
 23 O    -0.00000    0.32287    0.25671
 24 O     0.00000   -0.00944    2.15827
 25 Ti   -0.00000    0.02001   -3.47218
 26 Ti   -0.00000    0.00388    3.06758
 27 O    -2.45574   -0.00087   -0.96707
 28 O     2.45574   -0.00087   -0.96707
 29 O     0.00000   -0.01507    1.16898
 30 O     0.00000   -0.00924   -1.59362
 31 Ti   -0.00000    0.02555    1.98944
 32 Ti   -0.00000    0.10002   -1.33962
 33 O    -0.82439   -0.04003    0.13730
 34 O     0.82439   -0.04003    0.13730
 35 O     0.00000   -0.01501   -0.86347
 36 O    -0.00000    0.07536    0.24824
 37 Ti    0.00000   -0.65223    0.02055
 38 Ti    0.00000   -0.10271   -0.62795
 39 O    -0.14907    0.09329    0.06121
 40 O     0.14907    0.09329    0.06121
 41 O    -0.00000    0.20083    0.64144
 42 O    -0.00000    0.24630    0.76068
 43 Ti    0.00000   -0.80954   -0.98807
 44 Ti    0.00000   -0.87486   -3.34709
 45 O    -0.41069    2.35725    0.85348
 46 O     0.41069    2.35725    0.85348
 47 O    -0.00000    0.28233    0.93364
 48 O    -0.00000    0.00365    2.15345
 49 Ti   -0.00000    0.02614   -3.42887
 50 Ti    0.00000   -0.00033    3.07055
 51 O    -2.45956   -0.00190   -0.96867
 52 O     2.45956   -0.00190   -0.96867
 53 O    -0.00000    0.01488    1.09643
 54 O    -0.00000    0.00407   -1.59320
 55 Ti    0.00000   -0.01193    1.98932
 56 Ti    0.00000   -0.13041   -1.19688
 57 O    -0.78808   -0.04107    0.09391
 58 O     0.78808   -0.04107    0.09391
 59 O    -0.00000    0.04189   -0.86411
 60 O     0.00000   -0.10254    0.21474
 61 Ti   -0.00000    0.01611   -0.57916
 62 Ti   -0.00000    0.18419   -0.53199
 63 O     0.00657   -0.03134    0.10746
 64 O    -0.00657   -0.03134    0.10746
 65 O     0.00000   -0.26411    0.70659
 66 O     0.00000   -0.30963    0.56630
 67 Ti   -0.00000    0.48284   -0.99516
 68 Ti   -0.00000    2.82237   -1.22176
 69 O    -0.56784   -1.70261    1.08293
 70 O     0.56784   -1.70261    1.08293
 71 O     0.00000   -0.77179    0.39598
 72 N    -0.00000    0.20529    0.59848
 73 N     0.00000   -0.11419   -0.30769
 74 O     0.00000   -0.23776   -0.20531

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.910808   24.529370    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.468158   23.481841    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.387688   25.621358    ( 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  19:47:23  -4.44   +inf  -609.433072    3      1      
iter:   2  19:49:19  -5.01  -3.95  -609.437885    3      1      
iter:   3  19:51:15  -5.25  -4.09  -609.435753    3      1      
iter:   4  19:53:10  -5.03  -4.31  -609.435986    2      1      
iter:   5  19:55:05  -5.85  -4.49  -609.435786    2      1      
iter:   6  19:57:00  -6.02  -4.54  -609.436374    2      1      
iter:   7  19:58:56  -5.94  -4.57  -609.435998    2      1      
iter:   8  20:00:51  -6.22  -4.74  -609.436170    2      1      
iter:   9  20:02:46  -6.43  -4.86  -609.435885    2      1      
iter:  10  20:04:40  -6.91  -5.04  -609.436005    2      1      
iter:  11  20:06:37  -7.30  -5.17  -609.436053    2      1      
iter:  12  20:08:32  -7.66  -5.27  -609.436000    2      1      

Converged after 12 iterations.

Dipole moment: (-53.284171, -25.209821, 1.224769) |e|*Ang

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

Kinetic:       +665.687063
Potential:     -812.366988
External:        +0.000000
XC:            -493.615963
Entropy (-ST):   -0.381067
Local:          +31.050421
--------------------------
Free energy:   -609.626533
Extrapolated:  -609.436000

Fermi level: -5.50480

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80895    0.21209
  0   296     -5.60696    0.16340
  0   297     -5.54533    0.13333
  0   298     -5.30027    0.02545

  1   295     -5.84338    0.42989
  1   296     -5.60333    0.32363
  1   297     -5.54302    0.26418
  1   298     -5.32693    0.06421



Forces in eV/Ang:
  0 O    -0.00000    0.00518    2.16764
  1 Ti    0.00000   -0.04552   -3.45918
  2 Ti    0.00000   -0.00316    3.06940
  3 O    -2.45852    0.00266   -0.96852
  4 O     2.45852    0.00266   -0.96852
  5 O     0.00000   -0.00186    1.25217
  6 O    -0.00000    0.00664   -1.59290
  7 Ti    0.00000   -0.01039    1.96690
  8 Ti   -0.00000    0.02017   -1.11069
  9 O    -0.76711    0.06669    0.09399
 10 O     0.76711    0.06669    0.09399
 11 O     0.00000   -0.00999   -0.88830
 12 O    -0.00000    0.03605    0.12428
 13 Ti   -0.00000    0.49712    0.02649
 14 Ti    0.00000   -0.04013   -0.53688
 15 O    -0.14192   -0.07401    0.07871
 16 O     0.14192   -0.07401    0.07871
 17 O    -0.00000    0.22383   -1.16823
 18 O    -0.00000    0.15350    0.66662
 19 Ti   -0.00000    0.39412   -0.81285
 20 Ir    0.00000   -1.36890    1.12381
 21 O     0.27664   -0.98621   -0.03902
 22 O    -0.27664   -0.98621   -0.03902
 23 O    -0.00000    0.32282    0.25594
 24 O     0.00000   -0.00945    2.15852
 25 Ti   -0.00000    0.02001   -3.47134
 26 Ti   -0.00000    0.00387    3.06865
 27 O    -2.45576   -0.00087   -0.96685
 28 O     2.45576   -0.00087   -0.96685
 29 O     0.00000   -0.01508    1.16910
 30 O     0.00000   -0.00924   -1.59392
 31 Ti   -0.00000    0.02551    1.99009
 32 Ti   -0.00000    0.09998   -1.33898
 33 O    -0.82442   -0.04005    0.13745
 34 O     0.82442   -0.04005    0.13745
 35 O     0.00000   -0.01503   -0.86346
 36 O    -0.00000    0.07531    0.24821
 37 Ti    0.00000   -0.65243    0.01994
 38 Ti    0.00000   -0.10275   -0.62862
 39 O    -0.14901    0.09317    0.06110
 40 O     0.14901    0.09317    0.06110
 41 O    -0.00000    0.20087    0.64084
 42 O    -0.00000    0.24651    0.76054
 43 Ti    0.00000   -0.81026   -0.98919
 44 Ti    0.00000   -0.87588   -3.34941
 45 O    -0.41027    2.35710    0.85205
 46 O     0.41027    2.35710    0.85205
 47 O    -0.00000    0.28269    0.93409
 48 O    -0.00000    0.00365    2.15371
 49 Ti   -0.00000    0.02614   -3.42804
 50 Ti    0.00000   -0.00033    3.07162
 51 O    -2.45958   -0.00190   -0.96846
 52 O     2.45958   -0.00190   -0.96846
 53 O    -0.00000    0.01489    1.09654
 54 O    -0.00000    0.00408   -1.59349
 55 Ti    0.00000   -0.01192    1.98994
 56 Ti    0.00000   -0.13036   -1.19628
 57 O    -0.78811   -0.04107    0.09404
 58 O     0.78811   -0.04107    0.09404
 59 O    -0.00000    0.04192   -0.86410
 60 O     0.00000   -0.10243    0.21468
 61 Ti   -0.00000    0.01622   -0.57966
 62 Ti   -0.00000    0.18427   -0.53268
 63 O     0.00650   -0.03129    0.10729
 64 O    -0.00650   -0.03129    0.10729
 65 O     0.00000   -0.26403    0.70648
 66 O     0.00000   -0.30972    0.56619
 67 Ti   -0.00000    0.48311   -0.99628
 68 Ti   -0.00000    2.82238   -1.22255
 69 O    -0.56770   -1.70266    1.08284
 70 O     0.56770   -1.70266    1.08284
 71 O     0.00000   -0.77223    0.39601
 72 N    -0.00000    0.07083    0.28102
 73 N     0.00000   -0.02527   -0.10679
 74 O     0.00000   -0.18718   -0.08257

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.911075   24.530485    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.468112   23.482369    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.386072   25.622309    ( 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  20:51:06  -4.75   +inf  -609.436261    3      1      
iter:   2  20:53:02  -5.37  -4.22  -609.436256    3      1      
iter:   3  20:54:57  -5.79  -4.38  -609.436669    2      1      
iter:   4  20:56:52  -5.84  -4.75  -609.436050    2      1      
iter:   5  20:58:48  -6.08  -4.80  -609.436498    2      1      
iter:   6  21:00:44  -6.72  -4.99  -609.436521    2      1      
iter:   7  21:02:38  -6.56  -5.04  -609.436465    2      1      
iter:   8  21:04:34  -7.14  -5.33  -609.436463    2      1      
iter:   9  21:06:30  -7.48  -5.40  -609.436488    2      1      

Converged after 9 iterations.

Dipole moment: (-53.284165, -25.209808, 1.226962) |e|*Ang

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

Kinetic:       +665.660074
Potential:     -812.342257
External:        +0.000000
XC:            -493.614313
Entropy (-ST):   -0.380986
Local:          +31.050501
--------------------------
Free energy:   -609.626981
Extrapolated:  -609.436488

Fermi level: -5.50280

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80696    0.21209
  0   296     -5.60495    0.16339
  0   297     -5.54335    0.13334
  0   298     -5.29822    0.02544

  1   295     -5.84138    0.42989
  1   296     -5.60136    0.32365
  1   297     -5.54104    0.26421
  1   298     -5.32483    0.06416



Forces in eV/Ang:
  0 O    -0.00000    0.00518    2.16730
  1 Ti    0.00000   -0.04553   -3.45989
  2 Ti    0.00000   -0.00315    3.06895
  3 O    -2.45859    0.00266   -0.96884
  4 O     2.45859    0.00266   -0.96884
  5 O     0.00000   -0.00186    1.25196
  6 O    -0.00000    0.00664   -1.59282
  7 Ti    0.00000   -0.01041    1.96675
  8 Ti   -0.00000    0.02017   -1.11096
  9 O    -0.76703    0.06667    0.09397
 10 O     0.76703    0.06667    0.09397
 11 O     0.00000   -0.00999   -0.88827
 12 O    -0.00000    0.03606    0.12442
 13 Ti   -0.00000    0.49679    0.02641
 14 Ti    0.00000   -0.04013   -0.53653
 15 O    -0.14203   -0.07405    0.07880
 16 O     0.14203   -0.07405    0.07880
 17 O    -0.00000    0.22306   -1.16799
 18 O    -0.00000    0.15344    0.66713
 19 Ti   -0.00000    0.39449   -0.81201
 20 Ir    0.00000   -1.36622    1.12755
 21 O     0.27682   -0.98604   -0.03837
 22 O    -0.27682   -0.98604   -0.03837
 23 O    -0.00000    0.32296    0.25639
 24 O     0.00000   -0.00944    2.15819
 25 Ti   -0.00000    0.02002   -3.47206
 26 Ti   -0.00000    0.00388    3.06820
 27 O    -2.45583   -0.00086   -0.96717
 28 O     2.45583   -0.00086   -0.96717
 29 O     0.00000   -0.01507    1.16890
 30 O     0.00000   -0.00923   -1.59383
 31 Ti   -0.00000    0.02553    1.98996
 32 Ti   -0.00000    0.10000   -1.33923
 33 O    -0.82434   -0.04003    0.13744
 34 O     0.82434   -0.04003    0.13744
 35 O     0.00000   -0.01501   -0.86343
 36 O    -0.00000    0.07531    0.24830
 37 Ti    0.00000   -0.65200    0.01985
 38 Ti    0.00000   -0.10266   -0.62824
 39 O    -0.14910    0.09323    0.06120
 40 O     0.14910    0.09323    0.06120
 41 O    -0.00000    0.20094    0.64112
 42 O    -0.00000    0.24650    0.76100
 43 Ti    0.00000   -0.81055   -0.98804
 44 Ti    0.00000   -0.87653   -3.34736
 45 O    -0.41019    2.35663    0.85296
 46 O     0.41019    2.35663    0.85296
 47 O    -0.00000    0.28259    0.93532
 48 O    -0.00000    0.00365    2.15337
 49 Ti   -0.00000    0.02615   -3.42874
 50 Ti    0.00000   -0.00033    3.07117
 51 O    -2.45966   -0.00190   -0.96878
 52 O     2.45966   -0.00190   -0.96878
 53 O    -0.00000    0.01488    1.09635
 54 O    -0.00000    0.00406   -1.59340
 55 Ti    0.00000   -0.01192    1.98982
 56 Ti    0.00000   -0.13038   -1.19651
 57 O    -0.78803   -0.04108    0.09403
 58 O     0.78803   -0.04108    0.09403
 59 O    -0.00000    0.04189   -0.86407
 60 O     0.00000   -0.10249    0.21473
 61 Ti   -0.00000    0.01618   -0.57935
 62 Ti   -0.00000    0.18416   -0.53232
 63 O     0.00645   -0.03132    0.10745
 64 O    -0.00645   -0.03132    0.10745
 65 O     0.00000   -0.26413    0.70658
 66 O     0.00000   -0.30972    0.56666
 67 Ti   -0.00000    0.48313   -0.99565
 68 Ti   -0.00000    2.82210   -1.22192
 69 O    -0.56754   -1.70249    1.08351
 70 O     0.56754   -1.70249    1.08351
 71 O     0.00000   -0.77236    0.39670
 72 N    -0.00000    0.01230    0.15747
 73 N     0.00000   -0.00300   -0.04731
 74 O     0.00000   -0.15961   -0.02984

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.912030   24.531399    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.468071   23.482083    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.384816   25.622857    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:41:50  -4.63   +inf  -609.431958    2      1      
iter:   2  21:43:49  -5.14  -3.98  -609.439567    3      1      
iter:   3  21:45:48  -5.48  -4.15  -609.436525    3      1      
iter:   4  21:47:48  -5.36  -4.35  -609.436419    3      1      
iter:   5  21:49:47  -5.57  -4.48  -609.436516    2      1      
iter:   6  21:51:46  -6.17  -4.65  -609.437062    2      1      
iter:   7  21:53:44  -6.10  -4.69  -609.436645    2      1      
iter:   8  21:55:42  -6.41  -4.85  -609.436770    2      1      
iter:   9  21:57:40  -6.67  -4.91  -609.436522    2      1      
iter:  10  21:59:39  -6.92  -5.11  -609.436629    2      1      
iter:  11  22:01:38  -7.52  -5.15  -609.436631    2      1      

Converged after 11 iterations.

Dipole moment: (-53.284170, -25.209302, 1.229786) |e|*Ang

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

Kinetic:       +665.575099
Potential:     -812.273673
External:        +0.000000
XC:            -493.597961
Entropy (-ST):   -0.381074
Local:          +31.050440
--------------------------
Free energy:   -609.627168
Extrapolated:  -609.436631

Fermi level: -5.50021

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80441    0.21210
  0   296     -5.60226    0.16335
  0   297     -5.54075    0.13333
  0   298     -5.29582    0.02548

  1   295     -5.83881    0.42989
  1   296     -5.59868    0.32357
  1   297     -5.53844    0.26418
  1   298     -5.32237    0.06422



Forces in eV/Ang:
  0 O    -0.00000    0.00518    2.16724
  1 Ti    0.00000   -0.04553   -3.46016
  2 Ti    0.00000   -0.00316    3.06861
  3 O    -2.45858    0.00266   -0.96880
  4 O     2.45858    0.00266   -0.96880
  5 O     0.00000   -0.00186    1.25201
  6 O    -0.00000    0.00664   -1.59267
  7 Ti    0.00000   -0.01043    1.96631
  8 Ti   -0.00000    0.02017   -1.11135
  9 O    -0.76706    0.06668    0.09389
 10 O     0.76706    0.06668    0.09389
 11 O     0.00000   -0.00999   -0.88841
 12 O    -0.00000    0.03605    0.12433
 13 Ti   -0.00000    0.49655    0.02654
 14 Ti    0.00000   -0.04011   -0.53589
 15 O    -0.14194   -0.07407    0.07878
 16 O     0.14194   -0.07407    0.07878
 17 O    -0.00000    0.22243   -1.16747
 18 O    -0.00000    0.15334    0.66670
 19 Ti   -0.00000    0.39524   -0.81141
 20 Ir    0.00000   -1.36350    1.12888
 21 O     0.27630   -0.98590   -0.03832
 22 O    -0.27630   -0.98590   -0.03832
 23 O    -0.00000    0.32289    0.25625
 24 O     0.00000   -0.00945    2.15813
 25 Ti   -0.00000    0.02002   -3.47232
 26 Ti   -0.00000    0.00388    3.06787
 27 O    -2.45582   -0.00087   -0.96714
 28 O     2.45582   -0.00087   -0.96714
 29 O     0.00000   -0.01508    1.16894
 30 O     0.00000   -0.00924   -1.59368
 31 Ti   -0.00000    0.02555    1.98951
 32 Ti   -0.00000    0.10003   -1.33958
 33 O    -0.82437   -0.04004    0.13735
 34 O     0.82437   -0.04004    0.13735
 35 O     0.00000   -0.01502   -0.86355
 36 O    -0.00000    0.07528    0.24825
 37 Ti    0.00000   -0.65157    0.02034
 38 Ti    0.00000   -0.10264   -0.62769
 39 O    -0.14898    0.09325    0.06120
 40 O     0.14898    0.09325    0.06120
 41 O    -0.00000    0.20077    0.64119
 42 O    -0.00000    0.24656    0.76066
 43 Ti    0.00000   -0.81142   -0.98802
 44 Ti    0.00000   -0.87822   -3.34790
 45 O    -0.41030    2.35669    0.85161
 46 O     0.41030    2.35669    0.85161
 47 O    -0.00000    0.28281    0.93545
 48 O    -0.00000    0.00365    2.15331
 49 Ti   -0.00000    0.02615   -3.42900
 50 Ti    0.00000   -0.00033    3.07084
 51 O    -2.45965   -0.00190   -0.96874
 52 O     2.45965   -0.00190   -0.96874
 53 O    -0.00000    0.01488    1.09639
 54 O    -0.00000    0.00407   -1.59325
 55 Ti    0.00000   -0.01192    1.98940
 56 Ti    0.00000   -0.13041   -1.19682
 57 O    -0.78806   -0.04108    0.09395
 58 O     0.78806   -0.04108    0.09395
 59 O    -0.00000    0.04190   -0.86418
 60 O     0.00000   -0.10256    0.21465
 61 Ti   -0.00000    0.01607   -0.57889
 62 Ti   -0.00000    0.18411   -0.53185
 63 O     0.00652   -0.03132    0.10743
 64 O    -0.00652   -0.03132    0.10743
 65 O     0.00000   -0.26403    0.70638
 66 O     0.00000   -0.30974    0.56632
 67 Ti   -0.00000    0.48331   -0.99599
 68 Ti   -0.00000    2.82300   -1.22121
 69 O    -0.56754   -1.70245    1.08325
 70 O     0.56754   -1.70245    1.08325
 71 O     0.00000   -0.77251    0.39681
 72 N     0.00000   -0.09612   -0.05365
 73 N    -0.00000    0.06216    0.09613
 74 O     0.00000   -0.13105    0.03960

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.912568   24.531507    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.468629   23.482544    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.383653   25.623382    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:40:16  -5.00   +inf  -609.439656    2      1      
iter:   2  22:42:15  -5.56  -4.33  -609.435596    3      1      
iter:   3  22:44:12  -5.97  -4.53  -609.436820    2      1      
iter:   4  22:46:10  -6.16  -4.80  -609.436791    2      1      
iter:   5  22:48:08  -6.15  -4.90  -609.436767    3      1      
iter:   6  22:50:07  -6.83  -5.03  -609.436830    2      1      
iter:   7  22:52:05  -6.76  -5.20  -609.436783    2      1      
iter:   8  22:54:04  -6.95  -5.22  -609.436826    2      1      
iter:   9  22:56:02  -7.31  -5.35  -609.436778    2      1      
iter:  10  22:58:01  -7.69  -5.43  -609.436796    2      1      

Converged after 10 iterations.

Dipole moment: (-53.284146, -25.209149, 1.230679) |e|*Ang

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

Kinetic:       +665.638925
Potential:     -812.320999
External:        +0.000000
XC:            -493.614614
Entropy (-ST):   -0.381094
Local:          +31.050438
--------------------------
Free energy:   -609.627343
Extrapolated:  -609.436796

Fermi level: -5.49924

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80347    0.21210
  0   296     -5.60129    0.16335
  0   297     -5.53970    0.13329
  0   298     -5.29500    0.02552

  1   295     -5.83791    0.42990
  1   296     -5.59778    0.32363
  1   297     -5.53739    0.26410
  1   298     -5.32147    0.06426



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16714
  1 Ti    0.00000   -0.04555   -3.45961
  2 Ti    0.00000   -0.00316    3.06936
  3 O    -2.45866    0.00266   -0.96891
  4 O     2.45866    0.00266   -0.96891
  5 O     0.00000   -0.00186    1.25211
  6 O    -0.00000    0.00664   -1.59290
  7 Ti    0.00000   -0.01041    1.96713
  8 Ti   -0.00000    0.02018   -1.11062
  9 O    -0.76705    0.06668    0.09406
 10 O     0.76705    0.06668    0.09406
 11 O     0.00000   -0.00999   -0.88809
 12 O    -0.00000    0.03606    0.12458
 13 Ti   -0.00000    0.49702    0.02630
 14 Ti    0.00000   -0.04016   -0.53692
 15 O    -0.14210   -0.07398    0.07881
 16 O     0.14210   -0.07398    0.07881
 17 O    -0.00000    0.22201   -1.16671
 18 O    -0.00000    0.15348    0.66732
 19 Ti   -0.00000    0.39521   -0.81182
 20 Ir    0.00000   -1.36292    1.12625
 21 O     0.27686   -0.98591   -0.03766
 22 O    -0.27686   -0.98591   -0.03766
 23 O    -0.00000    0.32283    0.25604
 24 O     0.00000   -0.00944    2.15803
 25 Ti   -0.00000    0.02003   -3.47179
 26 Ti   -0.00000    0.00388    3.06862
 27 O    -2.45591   -0.00086   -0.96724
 28 O     2.45591   -0.00086   -0.96724
 29 O     0.00000   -0.01508    1.16906
 30 O     0.00000   -0.00922   -1.59391
 31 Ti   -0.00000    0.02553    1.99034
 32 Ti   -0.00000    0.09999   -1.33895
 33 O    -0.82436   -0.04003    0.13753
 34 O     0.82436   -0.04003    0.13753
 35 O     0.00000   -0.01503   -0.86327
 36 O    -0.00000    0.07525    0.24848
 37 Ti    0.00000   -0.65229    0.01934
 38 Ti    0.00000   -0.10272   -0.62872
 39 O    -0.14915    0.09312    0.06119
 40 O     0.14915    0.09312    0.06119
 41 O    -0.00000    0.20099    0.64056
 42 O    -0.00000    0.24662    0.76122
 43 Ti    0.00000   -0.81158   -0.98883
 44 Ti    0.00000   -0.87573   -3.35112
 45 O    -0.40900    2.35651    0.85188
 46 O     0.40900    2.35651    0.85188
 47 O    -0.00000    0.28286    0.93602
 48 O    -0.00000    0.00365    2.15322
 49 Ti   -0.00000    0.02615   -3.42847
 50 Ti    0.00000   -0.00034    3.07159
 51 O    -2.45973   -0.00190   -0.96885
 52 O     2.45973   -0.00190   -0.96885
 53 O    -0.00000    0.01489    1.09649
 54 O    -0.00000    0.00406   -1.59349
 55 Ti    0.00000   -0.01192    1.99016
 56 Ti    0.00000   -0.13036   -1.19624
 57 O    -0.78804   -0.04109    0.09410
 58 O     0.78804   -0.04109    0.09410
 59 O    -0.00000    0.04191   -0.86391
 60 O     0.00000   -0.10244    0.21480
 61 Ti   -0.00000    0.01634   -0.57971
 62 Ti   -0.00000    0.18427   -0.53284
 63 O     0.00633   -0.03129    0.10741
 64 O    -0.00633   -0.03129    0.10741
 65 O     0.00000   -0.26409    0.70652
 66 O     0.00000   -0.30979    0.56692
 67 Ti   -0.00000    0.48352   -0.99609
 68 Ti   -0.00000    2.82226   -1.22197
 69 O    -0.56717   -1.70228    1.08391
 70 O     0.56717   -1.70228    1.08391
 71 O     0.00000   -0.77271    0.39704
 72 N     0.00000   -0.09977   -0.03791
 73 N    -0.00000    0.03840    0.05917
 74 O     0.00000   -0.11836    0.05376

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.913305   24.531335    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.469401   23.482395    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.382891   25.623331    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:32:34  -5.09   +inf  -609.439190    3      1      
iter:   2  23:34:32  -5.68  -4.30  -609.435878    3      1      
iter:   3  23:36:31  -6.10  -4.44  -609.436931    2      1      
iter:   4  23:38:29  -6.07  -4.66  -609.436867    3      1      
iter:   5  23:40:26  -6.22  -4.92  -609.436802    2      1      
iter:   6  23:42:24  -6.70  -5.00  -609.436861    2      1      
iter:   7  23:44:22  -6.81  -5.17  -609.436802    2      1      
iter:   8  23:46:20  -6.93  -5.21  -609.436878    2      1      
iter:   9  23:48:18  -7.31  -5.36  -609.436764    2      1      
iter:  10  23:50:16  -7.65  -5.42  -609.436811    2      1      

Converged after 10 iterations.

Dipole moment: (-53.284140, -25.208731, 1.231434) |e|*Ang

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

Kinetic:       +665.705389
Potential:     -812.373753
External:        +0.000000
XC:            -493.629147
Entropy (-ST):   -0.381127
Local:          +31.051262
--------------------------
Free energy:   -609.627375
Extrapolated:  -609.436811

Fermi level: -5.49853

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80275    0.21210
  0   296     -5.60052    0.16332
  0   297     -5.53899    0.13328
  0   298     -5.29439    0.02554

  1   295     -5.83718    0.42990
  1   296     -5.59706    0.32362
  1   297     -5.53668    0.26410
  1   298     -5.32079    0.06427



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16728
  1 Ti    0.00000   -0.04554   -3.45954
  2 Ti    0.00000   -0.00315    3.06947
  3 O    -2.45871    0.00266   -0.96887
  4 O     2.45871    0.00266   -0.96887
  5 O     0.00000   -0.00186    1.25210
  6 O    -0.00000    0.00664   -1.59286
  7 Ti    0.00000   -0.01039    1.96696
  8 Ti   -0.00000    0.02017   -1.11084
  9 O    -0.76696    0.06668    0.09404
 10 O     0.76696    0.06668    0.09404
 11 O     0.00000   -0.00999   -0.88814
 12 O    -0.00000    0.03604    0.12452
 13 Ti   -0.00000    0.49713    0.02639
 14 Ti    0.00000   -0.04017   -0.53672
 15 O    -0.14215   -0.07404    0.07883
 16 O     0.14215   -0.07404    0.07883
 17 O    -0.00000    0.22139   -1.16616
 18 O    -0.00000    0.15346    0.66744
 19 Ti   -0.00000    0.39501   -0.81288
 20 Ir    0.00000   -1.36052    1.12473
 21 O     0.27680   -0.98607   -0.03811
 22 O    -0.27680   -0.98607   -0.03811
 23 O    -0.00000    0.32265    0.25566
 24 O     0.00000   -0.00944    2.15815
 25 Ti   -0.00000    0.02002   -3.47173
 26 Ti   -0.00000    0.00387    3.06872
 27 O    -2.45595   -0.00086   -0.96721
 28 O     2.45595   -0.00086   -0.96721
 29 O     0.00000   -0.01508    1.16905
 30 O     0.00000   -0.00923   -1.59387
 31 Ti   -0.00000    0.02550    1.99017
 32 Ti   -0.00000    0.09999   -1.33918
 33 O    -0.82428   -0.04003    0.13750
 34 O     0.82428   -0.04003    0.13750
 35 O     0.00000   -0.01503   -0.86331
 36 O    -0.00000    0.07526    0.24852
 37 Ti    0.00000   -0.65221    0.01955
 38 Ti    0.00000   -0.10266   -0.62848
 39 O    -0.14917    0.09317    0.06122
 40 O     0.14917    0.09317    0.06122
 41 O    -0.00000    0.20098    0.64098
 42 O    -0.00000    0.24663    0.76138
 43 Ti    0.00000   -0.81139   -0.99028
 44 Ti    0.00000   -0.87540   -3.35352
 45 O    -0.40864    2.35702    0.85026
 46 O     0.40864    2.35702    0.85026
 47 O    -0.00000    0.28307    0.93567
 48 O    -0.00000    0.00365    2.15336
 49 Ti   -0.00000    0.02615   -3.42842
 50 Ti    0.00000   -0.00033    3.07170
 51 O    -2.45979   -0.00190   -0.96882
 52 O     2.45979   -0.00190   -0.96882
 53 O    -0.00000    0.01489    1.09648
 54 O    -0.00000    0.00406   -1.59344
 55 Ti    0.00000   -0.01191    1.99001
 56 Ti    0.00000   -0.13036   -1.19640
 57 O    -0.78796   -0.04109    0.09409
 58 O     0.78796   -0.04109    0.09409
 59 O    -0.00000    0.04191   -0.86394
 60 O     0.00000   -0.10251    0.21478
 61 Ti   -0.00000    0.01623   -0.57957
 62 Ti   -0.00000    0.18424   -0.53265
 63 O     0.00633   -0.03131    0.10747
 64 O    -0.00633   -0.03131    0.10747
 65 O     0.00000   -0.26414    0.70672
 66 O     0.00000   -0.30980    0.56712
 67 Ti   -0.00000    0.48350   -0.99705
 68 Ti   -0.00000    2.82233   -1.22278
 69 O    -0.56719   -1.70238    1.08349
 70 O     0.56719   -1.70238    1.08349
 71 O     0.00000   -0.77283    0.39670
 72 N     0.00000   -0.11999   -0.05626
 73 N    -0.00000    0.03862    0.04930
 74 O     0.00000   -0.10529    0.08074

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.912952   24.531042    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.470007   23.482561    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.382976   25.622961    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:33:42  -5.14   +inf  -609.441110    3      1      
iter:   2  00:35:42  -5.67  -4.10  -609.435372    3      1      
iter:   3  00:37:41  -6.14  -4.29  -609.436959    3      1      
iter:   4  00:39:39  -6.11  -4.49  -609.436721    3      1      
iter:   5  00:41:38  -5.84  -4.69  -609.436810    2      1      
iter:   6  00:43:37  -6.32  -4.81  -609.436970    2      1      
iter:   7  00:45:35  -6.41  -5.08  -609.436822    2      1      
iter:   8  00:47:31  -6.85  -5.11  -609.436852    2      1      
iter:   9  00:49:28  -7.12  -5.15  -609.436818    2      1      
iter:  10  00:51:25  -7.29  -5.29  -609.436773    2      1      
iter:  11  00:53:23  -7.76  -5.32  -609.436825    2      1      

Converged after 11 iterations.

Dipole moment: (-53.284141, -25.208666, 1.230763) |e|*Ang

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

Kinetic:       +665.802883
Potential:     -812.449666
External:        +0.000000
XC:            -493.650381
Entropy (-ST):   -0.381128
Local:          +31.050902
--------------------------
Free energy:   -609.627390
Extrapolated:  -609.436825

Fermi level: -5.49916

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80336    0.21210
  0   296     -5.60117    0.16333
  0   297     -5.53959    0.13327
  0   298     -5.29501    0.02554

  1   295     -5.83778    0.42990
  1   296     -5.59772    0.32365
  1   297     -5.53728    0.26407
  1   298     -5.32143    0.06428



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16717
  1 Ti    0.00000   -0.04554   -3.46001
  2 Ti    0.00000   -0.00315    3.06930
  3 O    -2.45875    0.00266   -0.96894
  4 O     2.45875    0.00266   -0.96894
  5 O     0.00000   -0.00187    1.25222
  6 O    -0.00000    0.00664   -1.59285
  7 Ti    0.00000   -0.01039    1.96702
  8 Ti   -0.00000    0.02016   -1.11073
  9 O    -0.76697    0.06668    0.09408
 10 O     0.76697    0.06668    0.09408
 11 O     0.00000   -0.00998   -0.88806
 12 O    -0.00000    0.03607    0.12452
 13 Ti   -0.00000    0.49734    0.02649
 14 Ti    0.00000   -0.04020   -0.53688
 15 O    -0.14221   -0.07404    0.07881
 16 O     0.14221   -0.07404    0.07881
 17 O    -0.00000    0.22104   -1.16645
 18 O    -0.00000    0.15350    0.66761
 19 Ti   -0.00000    0.39495   -0.81255
 20 Ir    0.00000   -1.36034    1.12483
 21 O     0.27674   -0.98581   -0.03756
 22 O    -0.27674   -0.98581   -0.03756
 23 O    -0.00000    0.32269    0.25588
 24 O     0.00000   -0.00945    2.15804
 25 Ti   -0.00000    0.02002   -3.47220
 26 Ti   -0.00000    0.00387    3.06855
 27 O    -2.45599   -0.00086   -0.96727
 28 O     2.45599   -0.00086   -0.96727
 29 O     0.00000   -0.01508    1.16916
 30 O     0.00000   -0.00923   -1.59387
 31 Ti   -0.00000    0.02550    1.99023
 32 Ti   -0.00000    0.09998   -1.33909
 33 O    -0.82428   -0.04003    0.13755
 34 O     0.82428   -0.04003    0.13755
 35 O     0.00000   -0.01503   -0.86323
 36 O    -0.00000    0.07526    0.24851
 37 Ti    0.00000   -0.65236    0.01952
 38 Ti    0.00000   -0.10269   -0.62862
 39 O    -0.14920    0.09317    0.06120
 40 O     0.14920    0.09317    0.06120
 41 O    -0.00000    0.20106    0.64081
 42 O    -0.00000    0.24662    0.76146
 43 Ti    0.00000   -0.81137   -0.98993
 44 Ti    0.00000   -0.87489   -3.35292
 45 O    -0.40850    2.35690    0.85053
 46 O     0.40850    2.35690    0.85053
 47 O    -0.00000    0.28299    0.93567
 48 O    -0.00000    0.00365    2.15324
 49 Ti   -0.00000    0.02615   -3.42889
 50 Ti    0.00000   -0.00033    3.07153
 51 O    -2.45983   -0.00190   -0.96889
 52 O     2.45983   -0.00190   -0.96889
 53 O    -0.00000    0.01489    1.09659
 54 O    -0.00000    0.00406   -1.59344
 55 Ti    0.00000   -0.01191    1.99005
 56 Ti    0.00000   -0.13035   -1.19630
 57 O    -0.78796   -0.04109    0.09412
 58 O     0.78796   -0.04109    0.09412
 59 O    -0.00000    0.04190   -0.86387
 60 O     0.00000   -0.10258    0.21474
 61 Ti   -0.00000    0.01627   -0.57960
 62 Ti   -0.00000    0.18429   -0.53278
 63 O     0.00631   -0.03132    0.10746
 64 O    -0.00631   -0.03132    0.10746
 65 O     0.00000   -0.26418    0.70674
 66 O     0.00000   -0.30980    0.56721
 67 Ti   -0.00000    0.48353   -0.99668
 68 Ti   -0.00000    2.82207   -1.22258
 69 O    -0.56718   -1.70233    1.08355
 70 O     0.56718   -1.70233    1.08355
 71 O     0.00000   -0.77275    0.39678
 72 N     0.00000   -0.08117    0.01195
 73 N     0.00000   -0.00187   -0.02444
 74 O     0.00000   -0.10925    0.08135

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.912389   24.530354    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.470674   23.481899    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.383786   25.621995    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:16:18  -4.90   +inf  -609.438980    2      1      
iter:   2  01:18:16  -5.50  -4.32  -609.435887    3      1      
iter:   3  01:20:15  -5.91  -4.53  -609.436739    2      1      
iter:   4  01:22:14  -6.12  -4.71  -609.436601    2      1      
iter:   5  01:24:13  -6.23  -4.88  -609.436720    2      1      
iter:   6  01:26:13  -6.47  -5.00  -609.436753    2      1      
iter:   7  01:28:11  -6.49  -5.21  -609.436677    2      1      
iter:   8  01:30:10  -6.96  -5.24  -609.436707    2      1      
iter:   9  01:32:09  -7.32  -5.28  -609.436696    2      1      
iter:  10  01:34:07  -7.59  -5.38  -609.436633    2      1      

Converged after 10 iterations.

Dipole moment: (-53.284145, -25.208921, 1.229962) |e|*Ang

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

Kinetic:       +665.849781
Potential:     -812.485604
External:        +0.000000
XC:            -493.659813
Entropy (-ST):   -0.381239
Local:          +31.049623
--------------------------
Free energy:   -609.627253
Extrapolated:  -609.436633

Fermi level: -5.50007

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80418    0.21209
  0   296     -5.60210    0.16334
  0   297     -5.54049    0.13327
  0   298     -5.29596    0.02555

  1   295     -5.83859    0.42988
  1   296     -5.59860    0.32363
  1   297     -5.53818    0.26406
  1   298     -5.32246    0.06435



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16713
  1 Ti    0.00000   -0.04553   -3.46002
  2 Ti    0.00000   -0.00315    3.06895
  3 O    -2.45852    0.00266   -0.96904
  4 O     2.45852    0.00266   -0.96904
  5 O     0.00000   -0.00187    1.25183
  6 O    -0.00000    0.00664   -1.59285
  7 Ti    0.00000   -0.01040    1.96665
  8 Ti   -0.00000    0.02015   -1.11104
  9 O    -0.76698    0.06667    0.09394
 10 O     0.76698    0.06667    0.09394
 11 O     0.00000   -0.00999   -0.88816
 12 O    -0.00000    0.03604    0.12438
 13 Ti   -0.00000    0.49738    0.02660
 14 Ti    0.00000   -0.04017   -0.53664
 15 O    -0.14225   -0.07405    0.07890
 16 O     0.14225   -0.07405    0.07890
 17 O    -0.00000    0.22077   -1.16652
 18 O    -0.00000    0.15351    0.66785
 19 Ti   -0.00000    0.39496   -0.81205
 20 Ir    0.00000   -1.36097    1.12544
 21 O     0.27659   -0.98567   -0.03662
 22 O    -0.27659   -0.98567   -0.03662
 23 O    -0.00000    0.32274    0.25691
 24 O     0.00000   -0.00945    2.15801
 25 Ti   -0.00000    0.02001   -3.47220
 26 Ti   -0.00000    0.00387    3.06820
 27 O    -2.45576   -0.00086   -0.96738
 28 O     2.45576   -0.00086   -0.96738
 29 O     0.00000   -0.01508    1.16877
 30 O     0.00000   -0.00923   -1.59386
 31 Ti   -0.00000    0.02551    1.98985
 32 Ti   -0.00000    0.10000   -1.33939
 33 O    -0.82429   -0.04002    0.13740
 34 O     0.82429   -0.04002    0.13740
 35 O     0.00000   -0.01503   -0.86331
 36 O    -0.00000    0.07525    0.24841
 37 Ti    0.00000   -0.65245    0.01986
 38 Ti    0.00000   -0.10270   -0.62841
 39 O    -0.14927    0.09317    0.06130
 40 O     0.14927    0.09317    0.06130
 41 O    -0.00000    0.20101    0.64060
 42 O    -0.00000    0.24654    0.76160
 43 Ti    0.00000   -0.81116   -0.98928
 44 Ti    0.00000   -0.87509   -3.35234
 45 O    -0.40849    2.35721    0.85120
 46 O     0.40849    2.35721    0.85120
 47 O    -0.00000    0.28272    0.93600
 48 O    -0.00000    0.00365    2.15320
 49 Ti   -0.00000    0.02615   -3.42889
 50 Ti    0.00000   -0.00033    3.07117
 51 O    -2.45960   -0.00190   -0.96899
 52 O     2.45960   -0.00190   -0.96899
 53 O    -0.00000    0.01489    1.09621
 54 O    -0.00000    0.00406   -1.59343
 55 Ti    0.00000   -0.01191    1.98970
 56 Ti    0.00000   -0.13036   -1.19658
 57 O    -0.78797   -0.04109    0.09399
 58 O     0.78797   -0.04109    0.09399
 59 O    -0.00000    0.04190   -0.86395
 60 O     0.00000   -0.10262    0.21471
 61 Ti   -0.00000    0.01630   -0.57949
 62 Ti   -0.00000    0.18427   -0.53258
 63 O     0.00626   -0.03131    0.10753
 64 O    -0.00626   -0.03131    0.10753
 65 O     0.00000   -0.26410    0.70678
 66 O     0.00000   -0.30975    0.56730
 67 Ti   -0.00000    0.48336   -0.99619
 68 Ti   -0.00000    2.82243   -1.22193
 69 O    -0.56704   -1.70223    1.08388
 70 O     0.56704   -1.70223    1.08388
 71 O     0.00000   -0.77251    0.39717
 72 N     0.00000   -0.04075    0.07832
 73 N     0.00000   -0.03186   -0.07929
 74 O     0.00000   -0.12710    0.06772

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.911954   24.530545    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.470397   23.481216    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.383768   25.622349    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:12:31  -5.04   +inf  -609.433195    3      1      
iter:   2  02:14:30  -5.50  -4.05  -609.438413    3      1      
iter:   3  02:16:28  -6.10  -4.23  -609.436978    3      1      
iter:   4  02:18:27  -5.64  -4.42  -609.436657    3      1      
iter:   5  02:20:26  -6.10  -4.69  -609.436634    2      1      
iter:   6  02:22:25  -6.37  -4.77  -609.437042    2      1      
iter:   7  02:24:24  -6.38  -4.89  -609.436753    3      1      
iter:   8  02:26:22  -6.93  -5.05  -609.436826    2      1      
iter:   9  02:28:21  -6.92  -5.08  -609.436775    2      1      
iter:  10  02:30:19  -7.33  -5.21  -609.436769    2      1      
iter:  11  02:32:18  -7.55  -5.30  -609.436822    2      1      

Converged after 11 iterations.

Dipole moment: (-53.284161, -25.209209, 1.229805) |e|*Ang

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

Kinetic:       +665.716442
Potential:     -812.380378
External:        +0.000000
XC:            -493.630042
Entropy (-ST):   -0.381030
Local:          +31.047671
--------------------------
Free energy:   -609.627337
Extrapolated:  -609.436822

Fermi level: -5.50028

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80438    0.21209
  0   296     -5.60238    0.16337
  0   297     -5.54082    0.13333
  0   298     -5.29585    0.02547

  1   295     -5.83881    0.42989
  1   296     -5.59888    0.32369
  1   297     -5.53851    0.26419
  1   298     -5.32234    0.06417



Forces in eV/Ang:
  0 O    -0.00000    0.00518    2.16724
  1 Ti    0.00000   -0.04552   -3.45927
  2 Ti    0.00000   -0.00315    3.06914
  3 O    -2.45843    0.00266   -0.96871
  4 O     2.45843    0.00266   -0.96871
  5 O     0.00000   -0.00186    1.25177
  6 O    -0.00000    0.00664   -1.59285
  7 Ti    0.00000   -0.01038    1.96680
  8 Ti   -0.00000    0.02016   -1.11081
  9 O    -0.76707    0.06668    0.09391
 10 O     0.76707    0.06668    0.09391
 11 O     0.00000   -0.00999   -0.88836
 12 O    -0.00000    0.03605    0.12418
 13 Ti   -0.00000    0.49733    0.02642
 14 Ti    0.00000   -0.04014   -0.53664
 15 O    -0.14203   -0.07408    0.07869
 16 O     0.14203   -0.07408    0.07869
 17 O    -0.00000    0.22106   -1.16836
 18 O    -0.00000    0.15345    0.66690
 19 Ti   -0.00000    0.39460   -0.81234
 20 Ir    0.00000   -1.36100    1.13045
 21 O     0.27669   -0.98647   -0.03813
 22 O    -0.27669   -0.98647   -0.03813
 23 O    -0.00000    0.32270    0.25709
 24 O     0.00000   -0.00944    2.15814
 25 Ti   -0.00000    0.02001   -3.47144
 26 Ti   -0.00000    0.00387    3.06839
 27 O    -2.45567   -0.00086   -0.96705
 28 O     2.45567   -0.00086   -0.96705
 29 O     0.00000   -0.01508    1.16871
 30 O     0.00000   -0.00924   -1.59387
 31 Ti   -0.00000    0.02550    1.99000
 32 Ti   -0.00000    0.09999   -1.33917
 33 O    -0.82439   -0.04003    0.13738
 34 O     0.82439   -0.04003    0.13738
 35 O     0.00000   -0.01502   -0.86351
 36 O    -0.00000    0.07526    0.24826
 37 Ti    0.00000   -0.65218    0.02002
 38 Ti    0.00000   -0.10267   -0.62827
 39 O    -0.14903    0.09323    0.06110
 40 O     0.14903    0.09323    0.06110
 41 O    -0.00000    0.20092    0.64118
 42 O    -0.00000    0.24665    0.76087
 43 Ti    0.00000   -0.81074   -0.98932
 44 Ti    0.00000   -0.87685   -3.34795
 45 O    -0.40870    2.35836    0.84991
 46 O     0.40870    2.35836    0.84991
 47 O    -0.00000    0.28274    0.93559
 48 O    -0.00000    0.00364    2.15332
 49 Ti   -0.00000    0.02614   -3.42813
 50 Ti    0.00000   -0.00033    3.07136
 51 O    -2.45949   -0.00190   -0.96866
 52 O     2.45949   -0.00190   -0.96866
 53 O    -0.00000    0.01488    1.09613
 54 O    -0.00000    0.00407   -1.59344
 55 Ti    0.00000   -0.01192    1.98984
 56 Ti    0.00000   -0.13035   -1.19634
 57 O    -0.78807   -0.04109    0.09396
 58 O     0.78807   -0.04109    0.09396
 59 O    -0.00000    0.04190   -0.86415
 60 O     0.00000   -0.10266    0.21457
 61 Ti   -0.00000    0.01616   -0.57938
 62 Ti   -0.00000    0.18418   -0.53247
 63 O     0.00647   -0.03131    0.10737
 64 O    -0.00647   -0.03131    0.10737
 65 O     0.00000   -0.26411    0.70658
 66 O     0.00000   -0.30982    0.56655
 67 Ti   -0.00000    0.48330   -0.99672
 68 Ti   -0.00000    2.82240   -1.22205
 69 O    -0.56756   -1.70262    1.08308
 70 O     0.56756   -1.70262    1.08308
 71 O     0.00000   -0.77239    0.39702
 72 N     0.00000   -0.05957    0.02256
 73 N    -0.00000    0.00412   -0.00667
 74 O     0.00000   -0.13564    0.04768

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.909860   24.531586    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.469978   23.478815    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.382279   25.623167    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:49:54  -4.04   +inf  -609.423214    3      1      
iter:   2  02:51:54  -4.50  -3.54  -609.448194    3      1      
iter:   3  02:53:52  -5.11  -3.70  -609.438963    3      1      
iter:   4  02:55:49  -5.25  -3.95  -609.437459    3      1      
iter:   5  02:57:46  -4.78  -4.13  -609.435100    3      1      
iter:   6  02:59:44  -5.29  -4.18  -609.439551    3      1      
iter:   7  03:01:42  -5.23  -4.22  -609.436103    3      1      
iter:   8  03:03:40  -5.96  -4.54  -609.436885    2      1      
iter:   9  03:05:37  -6.13  -4.62  -609.436747    2      1      
iter:  10  03:07:35  -6.26  -4.81  -609.436920    2      1      
iter:  11  03:09:34  -6.67  -4.81  -609.436821    2      1      
iter:  12  03:11:33  -6.66  -4.88  -609.436906    2      1      
iter:  13  03:13:32  -6.79  -4.98  -609.436829    2      1      
iter:  14  03:15:31  -7.11  -5.17  -609.436819    2      1      
iter:  15  03:17:30  -7.41  -5.24  -609.436810    2      1      

Converged after 15 iterations.

Dipole moment: (-53.284130, -25.208644, 1.230248) |e|*Ang

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

Kinetic:       +665.379610
Potential:     -812.112345
External:        +0.000000
XC:            -493.561115
Entropy (-ST):   -0.381000
Local:          +31.047539
--------------------------
Free energy:   -609.627310
Extrapolated:  -609.436810

Fermi level: -5.49989

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80390    0.21208
  0   296     -5.60209    0.16341
  0   297     -5.54049    0.13336
  0   298     -5.29524    0.02542

  1   295     -5.83835    0.42987
  1   296     -5.59852    0.32371
  1   297     -5.53816    0.26423
  1   298     -5.32184    0.06411



Forces in eV/Ang:
  0 O    -0.00000    0.00518    2.16727
  1 Ti    0.00000   -0.04551   -3.45865
  2 Ti    0.00000   -0.00316    3.06976
  3 O    -2.45867    0.00266   -0.96849
  4 O     2.45867    0.00266   -0.96849
  5 O     0.00000   -0.00186    1.25213
  6 O    -0.00000    0.00664   -1.59308
  7 Ti    0.00000   -0.01039    1.96740
  8 Ti   -0.00000    0.02017   -1.10982
  9 O    -0.76702    0.06666    0.09396
 10 O     0.76702    0.06666    0.09396
 11 O     0.00000   -0.00998   -0.88862
 12 O    -0.00000    0.03612    0.12364
 13 Ti   -0.00000    0.49804    0.02688
 14 Ti    0.00000   -0.04017   -0.53647
 15 O    -0.14207   -0.07410    0.07855
 16 O     0.14207   -0.07410    0.07855
 17 O    -0.00000    0.22264   -1.16866
 18 O    -0.00000    0.15345    0.66625
 19 Ti   -0.00000    0.39535   -0.81254
 20 Ir    0.00000   -1.36250    1.13263
 21 O     0.27786   -0.98853   -0.04122
 22 O    -0.27786   -0.98853   -0.04122
 23 O    -0.00000    0.32265    0.25463
 24 O     0.00000   -0.00945    2.15816
 25 Ti   -0.00000    0.02000   -3.47082
 26 Ti   -0.00000    0.00388    3.06902
 27 O    -2.45591   -0.00087   -0.96683
 28 O     2.45591   -0.00087   -0.96683
 29 O     0.00000   -0.01507    1.16913
 30 O     0.00000   -0.00922   -1.59410
 31 Ti   -0.00000    0.02552    1.99061
 32 Ti   -0.00000    0.09998   -1.33822
 33 O    -0.82434   -0.04001    0.13744
 34 O     0.82434   -0.04001    0.13744
 35 O     0.00000   -0.01502   -0.86374
 36 O    -0.00000    0.07538    0.24784
 37 Ti    0.00000   -0.65309    0.02020
 38 Ti    0.00000   -0.10282   -0.62831
 39 O    -0.14905    0.09328    0.06091
 40 O     0.14905    0.09328    0.06091
 41 O    -0.00000    0.20110    0.64064
 42 O    -0.00000    0.24681    0.76033
 43 Ti    0.00000   -0.81144   -0.98959
 44 Ti    0.00000   -0.87899   -3.35002
 45 O    -0.40713    2.36096    0.84586
 46 O     0.40713    2.36096    0.84586
 47 O    -0.00000    0.28361    0.93434
 48 O    -0.00000    0.00366    2.15335
 49 Ti   -0.00000    0.02614   -3.42751
 50 Ti    0.00000   -0.00033    3.07199
 51 O    -2.45974   -0.00190   -0.96843
 52 O     2.45974   -0.00190   -0.96843
 53 O    -0.00000    0.01488    1.09656
 54 O    -0.00000    0.00406   -1.59367
 55 Ti    0.00000   -0.01193    1.99043
 56 Ti    0.00000   -0.13035   -1.19544
 57 O    -0.78801   -0.04109    0.09402
 58 O     0.78801   -0.04109    0.09402
 59 O    -0.00000    0.04190   -0.86439
 60 O     0.00000   -0.10276    0.21421
 61 Ti   -0.00000    0.01639   -0.57966
 62 Ti   -0.00000    0.18435   -0.53248
 63 O     0.00648   -0.03131    0.10717
 64 O    -0.00648   -0.03131    0.10717
 65 O     0.00000   -0.26430    0.70620
 66 O     0.00000   -0.30999    0.56599
 67 Ti   -0.00000    0.48321   -0.99705
 68 Ti   -0.00000    2.82320   -1.22288
 69 O    -0.56762   -1.70314    1.08252
 70 O     0.56762   -1.70314    1.08252
 71 O     0.00000   -0.77312    0.39598
 72 N     0.00000   -0.13023   -0.24352
 73 N    -0.00000    0.11205    0.27679
 74 O     0.00000   -0.15007    0.03786

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.909565   24.531404    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.470399   23.479357    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.380847   25.622880    ( 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  03:41:10  -4.71   +inf  -609.445259    3      1      
iter:   2  03:43:08  -5.25  -3.89  -609.434915    3      1      
iter:   3  03:45:06  -5.80  -4.07  -609.437623    3      1      
iter:   4  03:47:04  -5.85  -4.30  -609.437246    3      1      
iter:   5  03:49:02  -5.52  -4.47  -609.437153    3      1      
iter:   6  03:51:01  -5.91  -4.60  -609.437600    2      1      
iter:   7  03:53:00  -6.04  -4.85  -609.437224    2      1      
iter:   8  03:54:58  -6.47  -4.89  -609.437251    2      1      
iter:   9  03:56:56  -6.75  -4.93  -609.437227    2      1      
iter:  10  03:58:54  -6.97  -5.09  -609.437183    2      1      
iter:  11  04:00:53  -7.39  -5.13  -609.437240    2      1      
iter:  12  04:02:52  -7.45  -5.18  -609.437178    2      1      

Converged after 12 iterations.

Dipole moment: (-53.284141, -25.208382, 1.230565) |e|*Ang

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

Kinetic:       +665.546282
Potential:     -812.241858
External:        +0.000000
XC:            -493.602080
Entropy (-ST):   -0.381112
Local:          +31.051035
--------------------------
Free energy:   -609.627734
Extrapolated:  -609.437178

Fermi level: -5.49958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80358    0.21208
  0   296     -5.60171    0.16339
  0   297     -5.54012    0.13333
  0   298     -5.29509    0.02546

  1   295     -5.83800    0.42987
  1   296     -5.59814    0.32366
  1   297     -5.53780    0.26418
  1   298     -5.32170    0.06420



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16703
  1 Ti    0.00000   -0.04551   -3.46009
  2 Ti    0.00000   -0.00315    3.06890
  3 O    -2.45874    0.00266   -0.96917
  4 O     2.45874    0.00266   -0.96917
  5 O     0.00000   -0.00187    1.25172
  6 O    -0.00000    0.00664   -1.59291
  7 Ti    0.00000   -0.01041    1.96666
  8 Ti   -0.00000    0.02016   -1.11084
  9 O    -0.76696    0.06665    0.09383
 10 O     0.76696    0.06665    0.09383
 11 O     0.00000   -0.00998   -0.88835
 12 O    -0.00000    0.03604    0.12375
 13 Ti   -0.00000    0.49779    0.02722
 14 Ti    0.00000   -0.04012   -0.53579
 15 O    -0.14232   -0.07417    0.07881
 16 O     0.14232   -0.07417    0.07881
 17 O    -0.00000    0.22164   -1.16741
 18 O    -0.00000    0.15340    0.66748
 19 Ti   -0.00000    0.39568   -0.81210
 20 Ir    0.00000   -1.36132    1.13279
 21 O     0.27772   -0.98786   -0.03927
 22 O    -0.27772   -0.98786   -0.03927
 23 O    -0.00000    0.32267    0.25469
 24 O     0.00000   -0.00945    2.15791
 25 Ti   -0.00000    0.02000   -3.47227
 26 Ti   -0.00000    0.00388    3.06816
 27 O    -2.45599   -0.00087   -0.96750
 28 O     2.45599   -0.00087   -0.96750
 29 O     0.00000   -0.01508    1.16868
 30 O     0.00000   -0.00923   -1.59391
 31 Ti   -0.00000    0.02554    1.98988
 32 Ti   -0.00000    0.10003   -1.33923
 33 O    -0.82427   -0.04001    0.13730
 34 O     0.82427   -0.04001    0.13730
 35 O     0.00000   -0.01501   -0.86348
 36 O    -0.00000    0.07536    0.24809
 37 Ti    0.00000   -0.65282    0.02069
 38 Ti    0.00000   -0.10276   -0.62762
 39 O    -0.14934    0.09332    0.06124
 40 O     0.14934    0.09332    0.06124
 41 O    -0.00000    0.20125    0.64092
 42 O    -0.00000    0.24671    0.76126
 43 Ti    0.00000   -0.81181   -0.98914
 44 Ti    0.00000   -0.87764   -3.35309
 45 O    -0.40717    2.35974    0.84841
 46 O     0.40717    2.35974    0.84841
 47 O    -0.00000    0.28327    0.93550
 48 O    -0.00000    0.00365    2.15311
 49 Ti   -0.00000    0.02614   -3.42896
 50 Ti    0.00000   -0.00034    3.07113
 51 O    -2.45982   -0.00190   -0.96911
 52 O     2.45982   -0.00190   -0.96911
 53 O    -0.00000    0.01489    1.09614
 54 O    -0.00000    0.00406   -1.59349
 55 Ti    0.00000   -0.01192    1.98974
 56 Ti    0.00000   -0.13039   -1.19643
 57 O    -0.78796   -0.04109    0.09389
 58 O     0.78796   -0.04109    0.09389
 59 O    -0.00000    0.04188   -0.86412
 60 O     0.00000   -0.10272    0.21445
 61 Ti   -0.00000    0.01615   -0.57901
 62 Ti   -0.00000    0.18428   -0.53182
 63 O     0.00631   -0.03134    0.10754
 64 O    -0.00631   -0.03134    0.10754
 65 O     0.00000   -0.26436    0.70661
 66 O     0.00000   -0.30992    0.56704
 67 Ti   -0.00000    0.48334   -0.99622
 68 Ti   -0.00000    2.82348   -1.22210
 69 O    -0.56725   -1.70253    1.08400
 70 O     0.56725   -1.70253    1.08400
 71 O     0.00000   -0.77304    0.39663
 72 N     0.00000   -0.11025   -0.18259
 73 N    -0.00000    0.07060    0.18260
 74 O     0.00000   -0.13640    0.06801

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.909784   24.530965    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.470935   23.480912    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.378186   25.622429    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:20:25  -4.12   +inf  -609.455961    3      1      
iter:   2  04:22:24  -4.69  -3.59  -609.434356    3      1      
iter:   3  04:24:23  -5.22  -3.79  -609.439042    3      1      
iter:   4  04:26:21  -5.35  -4.02  -609.438032    3      1      
iter:   5  04:28:20  -4.93  -4.16  -609.437375    3      1      
iter:   6  04:30:19  -5.24  -4.30  -609.438727    3      1      
iter:   7  04:32:18  -5.40  -4.49  -609.437621    2      1      
iter:   8  04:34:17  -5.81  -4.59  -609.437596    2      1      
iter:   9  04:36:16  -6.20  -4.62  -609.437606    2      1      
iter:  10  04:38:15  -6.30  -4.78  -609.437472    2      1      
iter:  11  04:40:14  -6.79  -4.80  -609.437608    2      1      
iter:  12  04:42:12  -6.83  -4.85  -609.437452    2      1      
iter:  13  04:44:12  -6.85  -5.07  -609.437579    2      1      
iter:  14  04:46:10  -7.19  -5.23  -609.437530    2      1      
iter:  15  04:48:09  -7.31  -5.29  -609.437571    2      1      
iter:  16  04:50:08  -7.48  -5.42  -609.437559    2      1      

Converged after 16 iterations.

Dipole moment: (-53.284161, -25.210011, 1.232872) |e|*Ang

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

Kinetic:       +665.915753
Potential:     -812.530832
External:        +0.000000
XC:            -493.682057
Entropy (-ST):   -0.381161
Local:          +31.050157
--------------------------
Free energy:   -609.628139
Extrapolated:  -609.437559

Fermi level: -5.49734

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80148    0.21209
  0   296     -5.59936    0.16334
  0   297     -5.53776    0.13327
  0   298     -5.29317    0.02553

  1   295     -5.83592    0.42989
  1   296     -5.59588    0.32364
  1   297     -5.53545    0.26407
  1   298     -5.31966    0.06431



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16701
  1 Ti    0.00000   -0.04552   -3.45982
  2 Ti    0.00000   -0.00315    3.06907
  3 O    -2.45850    0.00266   -0.96904
  4 O     2.45850    0.00266   -0.96904
  5 O     0.00000   -0.00186    1.25170
  6 O    -0.00000    0.00664   -1.59288
  7 Ti    0.00000   -0.01038    1.96669
  8 Ti   -0.00000    0.02015   -1.11097
  9 O    -0.76702    0.06668    0.09389
 10 O     0.76702    0.06668    0.09389
 11 O     0.00000   -0.00999   -0.88811
 12 O    -0.00000    0.03600    0.12420
 13 Ti   -0.00000    0.49761    0.02671
 14 Ti    0.00000   -0.04011   -0.53661
 15 O    -0.14227   -0.07410    0.07891
 16 O     0.14227   -0.07410    0.07891
 17 O    -0.00000    0.21975   -1.16735
 18 O    -0.00000    0.15342    0.66794
 19 Ti   -0.00000    0.39494   -0.81246
 20 Ir    0.00000   -1.35813    1.13024
 21 O     0.27714   -0.98655   -0.03695
 22 O    -0.27714   -0.98655   -0.03695
 23 O    -0.00000    0.32261    0.25779
 24 O     0.00000   -0.00944    2.15791
 25 Ti   -0.00000    0.02000   -3.47200
 26 Ti   -0.00000    0.00387    3.06832
 27 O    -2.45574   -0.00086   -0.96737
 28 O     2.45574   -0.00086   -0.96737
 29 O     0.00000   -0.01508    1.16864
 30 O     0.00000   -0.00924   -1.59389
 31 Ti   -0.00000    0.02550    1.98989
 32 Ti   -0.00000    0.10001   -1.33936
 33 O    -0.82434   -0.04003    0.13735
 34 O     0.82434   -0.04003    0.13735
 35 O     0.00000   -0.01503   -0.86329
 36 O    -0.00000    0.07523    0.24844
 37 Ti    0.00000   -0.65238    0.02032
 38 Ti    0.00000   -0.10267   -0.62826
 39 O    -0.14928    0.09318    0.06133
 40 O     0.14928    0.09318    0.06133
 41 O    -0.00000    0.20111    0.64113
 42 O    -0.00000    0.24671    0.76178
 43 Ti    0.00000   -0.81115   -0.98956
 44 Ti    0.00000   -0.87622   -3.35088
 45 O    -0.40779    2.35799    0.85098
 46 O     0.40779    2.35799    0.85098
 47 O    -0.00000    0.28256    0.93721
 48 O    -0.00000    0.00364    2.15310
 49 Ti   -0.00000    0.02614   -3.42870
 50 Ti    0.00000   -0.00033    3.07129
 51 O    -2.45957   -0.00190   -0.96899
 52 O     2.45957   -0.00190   -0.96899
 53 O    -0.00000    0.01488    1.09607
 54 O    -0.00000    0.00407   -1.59346
 55 Ti    0.00000   -0.01191    1.98973
 56 Ti    0.00000   -0.13036   -1.19652
 57 O    -0.78801   -0.04109    0.09394
 58 O     0.78801   -0.04109    0.09394
 59 O    -0.00000    0.04191   -0.86390
 60 O     0.00000   -0.10267    0.21471
 61 Ti   -0.00000    0.01594   -0.57912
 62 Ti   -0.00000    0.18421   -0.53249
 63 O     0.00627   -0.03129    0.10760
 64 O    -0.00627   -0.03129    0.10760
 65 O     0.00000   -0.26416    0.70688
 66 O     0.00000   -0.30981    0.56752
 67 Ti   -0.00000    0.48345   -0.99657
 68 Ti   -0.00000    2.82257   -1.22179
 69 O    -0.56715   -1.70214    1.08443
 70 O     0.56715   -1.70214    1.08443
 71 O     0.00000   -0.77238    0.39813
 72 N     0.00000   -0.07822   -0.05260
 73 N     0.00000   -0.01521   -0.04413
 74 O     0.00000   -0.09330    0.14895

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.909590   24.530590    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.471267   23.481609    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.374677   25.622571    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:01:56  -4.24   +inf  -609.447913    3      1      
iter:   2  05:03:50  -4.88  -3.79  -609.435595    3      1      
iter:   3  05:05:45  -5.35  -3.99  -609.438490    3      1      
iter:   4  05:07:39  -5.43  -4.18  -609.437644    3      1      
iter:   5  05:09:33  -5.21  -4.33  -609.437666    3      1      
iter:   6  05:11:28  -5.61  -4.46  -609.438391    3      1      
iter:   7  05:13:22  -5.72  -4.68  -609.437769    2      1      
iter:   8  05:15:16  -6.11  -4.73  -609.437783    2      1      
iter:   9  05:17:09  -6.35  -4.76  -609.437787    2      1      
iter:  10  05:19:03  -6.60  -4.92  -609.437660    2      1      
iter:  11  05:20:57  -7.00  -4.94  -609.437787    2      1      
iter:  12  05:22:51  -7.21  -5.01  -609.437665    2      1      
iter:  13  05:24:45  -7.38  -5.19  -609.437767    2      1      
iter:  14  05:26:39  -7.59  -5.33  -609.437720    2      1      

Converged after 14 iterations.

Dipole moment: (-53.284155, -25.210252, 1.233566) |e|*Ang

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

Kinetic:       +666.164830
Potential:     -812.727333
External:        +0.000000
XC:            -493.735628
Entropy (-ST):   -0.381313
Local:          +31.051068
--------------------------
Free energy:   -609.628376
Extrapolated:  -609.437720

Fermi level: -5.49670

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80085    0.21209
  0   296     -5.59865    0.16330
  0   297     -5.53701    0.13320
  0   298     -5.29288    0.02561

  1   295     -5.83526    0.42989
  1   296     -5.59524    0.32363
  1   297     -5.53470    0.26394
  1   298     -5.31926    0.06444



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16699
  1 Ti    0.00000   -0.04552   -3.46030
  2 Ti    0.00000   -0.00315    3.06889
  3 O    -2.45861    0.00266   -0.96903
  4 O     2.45861    0.00266   -0.96903
  5 O     0.00000   -0.00187    1.25199
  6 O    -0.00000    0.00664   -1.59269
  7 Ti    0.00000   -0.01043    1.96643
  8 Ti   -0.00000    0.02015   -1.11111
  9 O    -0.76699    0.06668    0.09394
 10 O     0.76699    0.06668    0.09394
 11 O     0.00000   -0.00998   -0.88807
 12 O    -0.00000    0.03601    0.12418
 13 Ti   -0.00000    0.49779    0.02664
 14 Ti    0.00000   -0.04013   -0.53694
 15 O    -0.14242   -0.07412    0.07886
 16 O     0.14242   -0.07412    0.07886
 17 O    -0.00000    0.21863   -1.16743
 18 O    -0.00000    0.15344    0.66802
 19 Ti   -0.00000    0.39498   -0.81255
 20 Ir    0.00000   -1.35517    1.12822
 21 O     0.27702   -0.98606   -0.03600
 22 O    -0.27702   -0.98606   -0.03600
 23 O    -0.00000    0.32255    0.25820
 24 O     0.00000   -0.00945    2.15788
 25 Ti   -0.00000    0.02000   -3.47248
 26 Ti   -0.00000    0.00387    3.06815
 27 O    -2.45586   -0.00086   -0.96736
 28 O     2.45586   -0.00086   -0.96736
 29 O     0.00000   -0.01508    1.16894
 30 O     0.00000   -0.00924   -1.59370
 31 Ti   -0.00000    0.02554    1.98964
 32 Ti   -0.00000    0.10005   -1.33950
 33 O    -0.82430   -0.04003    0.13741
 34 O     0.82430   -0.04003    0.13741
 35 O     0.00000   -0.01503   -0.86320
 36 O    -0.00000    0.07527    0.24846
 37 Ti    0.00000   -0.65241    0.01998
 38 Ti    0.00000   -0.10263   -0.62862
 39 O    -0.14940    0.09320    0.06129
 40 O     0.14940    0.09320    0.06129
 41 O    -0.00000    0.20113    0.64067
 42 O    -0.00000    0.24671    0.76181
 43 Ti    0.00000   -0.81116   -0.98980
 44 Ti    0.00000   -0.87578   -3.35130
 45 O    -0.40781    2.35704    0.85148
 46 O     0.40781    2.35704    0.85148
 47 O    -0.00000    0.28256    0.93733
 48 O    -0.00000    0.00365    2.15307
 49 Ti   -0.00000    0.02614   -3.42916
 50 Ti    0.00000   -0.00033    3.07112
 51 O    -2.45969   -0.00190   -0.96897
 52 O     2.45969   -0.00190   -0.96897
 53 O    -0.00000    0.01488    1.09636
 54 O    -0.00000    0.00407   -1.59327
 55 Ti    0.00000   -0.01191    1.98952
 56 Ti    0.00000   -0.13039   -1.19658
 57 O    -0.78797   -0.04110    0.09400
 58 O     0.78797   -0.04110    0.09400
 59 O    -0.00000    0.04189   -0.86384
 60 O     0.00000   -0.10284    0.21467
 61 Ti   -0.00000    0.01605   -0.57945
 62 Ti   -0.00000    0.18421   -0.53291
 63 O     0.00616   -0.03131    0.10755
 64 O    -0.00616   -0.03131    0.10755
 65 O     0.00000   -0.26417    0.70671
 66 O     0.00000   -0.30983    0.56757
 67 Ti   -0.00000    0.48348   -0.99676
 68 Ti   -0.00000    2.82235   -1.22180
 69 O    -0.56685   -1.70186    1.08455
 70 O     0.56685   -1.70186    1.08455
 71 O     0.00000   -0.77239    0.39816
 72 N     0.00000   -0.06709    0.02100
 73 N     0.00000   -0.06003   -0.17275
 74 O     0.00000   -0.06583    0.20231

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.909217   24.530587    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.471204   23.481535    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.371148   25.623540    ( 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  05:52:04  -4.40   +inf  -609.440246    2      1      
iter:   2  05:54:01  -5.10  -4.37  -609.437424    3      1      
iter:   3  05:56:00  -5.49  -4.61  -609.438344    2      1      
iter:   4  05:57:58  -5.69  -4.82  -609.438083    2      1      
iter:   5  05:59:57  -5.91  -4.87  -609.438207    2      1      
iter:   6  06:01:55  -6.31  -4.99  -609.438225    2      1      
iter:   7  06:03:54  -6.35  -5.17  -609.438185    2      1      
iter:   8  06:05:53  -6.77  -5.22  -609.438237    2      1      
iter:   9  06:07:52  -7.13  -5.42  -609.438186    2      1      
iter:  10  06:09:50  -7.37  -5.46  -609.438185    2      1      
iter:  11  06:11:49  -7.66  -5.57  -609.438196    2      1      

Converged after 11 iterations.

Dipole moment: (-53.284155, -25.210857, 1.234530) |e|*Ang

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

Kinetic:       +666.223954
Potential:     -812.775101
External:        +0.000000
XC:            -493.746057
Entropy (-ST):   -0.381285
Local:          +31.049650
--------------------------
Free energy:   -609.628839
Extrapolated:  -609.438196

Fermi level: -5.49567

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79994    0.21210
  0   296     -5.59755    0.16328
  0   297     -5.53593    0.13318
  0   298     -5.29197    0.02564

  1   295     -5.83437    0.42991
  1   296     -5.59420    0.32363
  1   297     -5.53362    0.26390
  1   298     -5.31824    0.06445



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16728
  1 Ti    0.00000   -0.04553   -3.45937
  2 Ti    0.00000   -0.00315    3.06951
  3 O    -2.45853    0.00266   -0.96891
  4 O     2.45853    0.00266   -0.96891
  5 O     0.00000   -0.00187    1.25183
  6 O    -0.00000    0.00665   -1.59292
  7 Ti    0.00000   -0.01040    1.96694
  8 Ti   -0.00000    0.02016   -1.11064
  9 O    -0.76699    0.06668    0.09398
 10 O     0.76699    0.06668    0.09398
 11 O     0.00000   -0.00998   -0.88803
 12 O    -0.00000    0.03605    0.12415
 13 Ti   -0.00000    0.49819    0.02648
 14 Ti    0.00000   -0.04018   -0.53749
 15 O    -0.14238   -0.07408    0.07881
 16 O     0.14238   -0.07408    0.07881
 17 O    -0.00000    0.21831   -1.16698
 18 O    -0.00000    0.15346    0.66812
 19 Ti   -0.00000    0.39473   -0.81382
 20 Ir    0.00000   -1.35332    1.12644
 21 O     0.27720   -0.98641   -0.03652
 22 O    -0.27720   -0.98641   -0.03652
 23 O    -0.00000    0.32233    0.25830
 24 O     0.00000   -0.00944    2.15817
 25 Ti   -0.00000    0.02001   -3.47156
 26 Ti   -0.00000    0.00388    3.06877
 27 O    -2.45577   -0.00086   -0.96724
 28 O     2.45577   -0.00086   -0.96724
 29 O     0.00000   -0.01508    1.16880
 30 O     0.00000   -0.00923   -1.59394
 31 Ti   -0.00000    0.02552    1.99015
 32 Ti   -0.00000    0.10001   -1.33909
 33 O    -0.82431   -0.04002    0.13746
 34 O     0.82431   -0.04002    0.13746
 35 O     0.00000   -0.01504   -0.86317
 36 O    -0.00000    0.07528    0.24849
 37 Ti    0.00000   -0.65269    0.01957
 38 Ti    0.00000   -0.10269   -0.62921
 39 O    -0.14930    0.09316    0.06121
 40 O     0.14930    0.09316    0.06121
 41 O    -0.00000    0.20111    0.64053
 42 O    -0.00000    0.24671    0.76191
 43 Ti    0.00000   -0.81098   -0.99124
 44 Ti    0.00000   -0.87601   -3.35162
 45 O    -0.40755    2.35717    0.85030
 46 O     0.40755    2.35717    0.85030
 47 O    -0.00000    0.28275    0.93710
 48 O    -0.00000    0.00364    2.15336
 49 Ti   -0.00000    0.02615   -3.42825
 50 Ti    0.00000   -0.00034    3.07174
 51 O    -2.45960   -0.00190   -0.96885
 52 O     2.45960   -0.00190   -0.96885
 53 O    -0.00000    0.01487    1.09621
 54 O    -0.00000    0.00406   -1.59351
 55 Ti    0.00000   -0.01191    1.98998
 56 Ti    0.00000   -0.13036   -1.19615
 57 O    -0.78798   -0.04112    0.09403
 58 O     0.78798   -0.04112    0.09403
 59 O    -0.00000    0.04190   -0.86382
 60 O     0.00000   -0.10293    0.21458
 61 Ti   -0.00000    0.01615   -0.57999
 62 Ti   -0.00000    0.18431   -0.53350
 63 O     0.00621   -0.03131    0.10745
 64 O    -0.00621   -0.03131    0.10745
 65 O     0.00000   -0.26416    0.70692
 66 O     0.00000   -0.30975    0.56772
 67 Ti   -0.00000    0.48353   -0.99787
 68 Ti   -0.00000    2.82214   -1.22300
 69 O    -0.56688   -1.70193    1.08405
 70 O     0.56688   -1.70193    1.08405
 71 O     0.00000   -0.77242    0.39815
 72 N     0.00000   -0.08083    0.00790
 73 N     0.00000   -0.05472   -0.18474
 74 O     0.00000   -0.04213    0.23222

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.908869   24.530521    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.471027   23.480720    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.370032   25.624788    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:48:25  -4.65   +inf  -609.431402    3      1      
iter:   2  06:50:23  -5.18  -3.86  -609.443200    3      1      
iter:   3  06:52:19  -5.76  -4.03  -609.439133    3      1      
iter:   4  06:54:16  -5.85  -4.30  -609.438720    3      1      
iter:   5  06:56:11  -5.56  -4.49  -609.438418    3      1      
iter:   6  06:58:05  -6.08  -4.61  -609.439370    2      1      
iter:   7  06:59:59  -6.04  -4.68  -609.438657    3      1      
iter:   8  07:01:52  -6.60  -4.91  -609.438758    2      1      
iter:   9  07:03:49  -6.61  -4.94  -609.438664    2      1      
iter:  10  07:05:50  -6.86  -5.09  -609.438733    2      1      
iter:  11  07:07:51  -7.31  -5.09  -609.438717    2      1      
iter:  12  07:09:52  -7.42  -5.17  -609.438697    2      1      

Converged after 12 iterations.

Dipole moment: (-53.284150, -25.210568, 1.232971) |e|*Ang

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

Kinetic:       +666.063110
Potential:     -812.650375
External:        +0.000000
XC:            -493.707797
Entropy (-ST):   -0.381264
Local:          +31.046997
--------------------------
Free energy:   -609.629328
Extrapolated:  -609.438697

Fermi level: -5.49728

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80143    0.21209
  0   296     -5.59919    0.16329
  0   297     -5.53762    0.13322
  0   298     -5.29347    0.02561

  1   295     -5.83585    0.42989
  1   296     -5.59586    0.32367
  1   297     -5.53531    0.26398
  1   298     -5.31971    0.06437



Forces in eV/Ang:
  0 O    -0.00000    0.00518    2.16731
  1 Ti    0.00000   -0.04551   -3.45891
  2 Ti    0.00000   -0.00316    3.06951
  3 O    -2.45850    0.00266   -0.96862
  4 O     2.45850    0.00266   -0.96862
  5 O     0.00000   -0.00186    1.25189
  6 O    -0.00000    0.00665   -1.59288
  7 Ti    0.00000   -0.01035    1.96700
  8 Ti   -0.00000    0.02015   -1.11051
  9 O    -0.76703    0.06668    0.09394
 10 O     0.76703    0.06668    0.09394
 11 O     0.00000   -0.00998   -0.88828
 12 O    -0.00000    0.03609    0.12391
 13 Ti   -0.00000    0.49854    0.02677
 14 Ti    0.00000   -0.04027   -0.53718
 15 O    -0.14224   -0.07408    0.07871
 16 O     0.14224   -0.07408    0.07871
 17 O    -0.00000    0.21870   -1.16761
 18 O    -0.00000    0.15344    0.66733
 19 Ti   -0.00000    0.39433   -0.81421
 20 Ir    0.00000   -1.35329    1.12844
 21 O     0.27737   -0.98716   -0.03812
 22 O    -0.27737   -0.98716   -0.03812
 23 O    -0.00000    0.32232    0.25765
 24 O     0.00000   -0.00944    2.15819
 25 Ti   -0.00000    0.02000   -3.47110
 26 Ti   -0.00000    0.00387    3.06875
 27 O    -2.45573   -0.00086   -0.96695
 28 O     2.45573   -0.00086   -0.96695
 29 O     0.00000   -0.01508    1.16887
 30 O     0.00000   -0.00924   -1.59391
 31 Ti   -0.00000    0.02546    1.99018
 32 Ti   -0.00000    0.09997   -1.33903
 33 O    -0.82435   -0.04002    0.13742
 34 O     0.82435   -0.04002    0.13742
 35 O     0.00000   -0.01504   -0.86342
 36 O    -0.00000    0.07529    0.24831
 37 Ti    0.00000   -0.65286    0.02007
 38 Ti    0.00000   -0.10270   -0.62883
 39 O    -0.14907    0.09319    0.06110
 40 O     0.14907    0.09319    0.06110
 41 O    -0.00000    0.20099    0.64077
 42 O    -0.00000    0.24672    0.76134
 43 Ti    0.00000   -0.81062   -0.99146
 44 Ti    0.00000   -0.87684   -3.35118
 45 O    -0.40766    2.35844    0.84810
 46 O     0.40766    2.35844    0.84810
 47 O    -0.00000    0.28296    0.93602
 48 O    -0.00000    0.00364    2.15338
 49 Ti   -0.00000    0.02615   -3.42780
 50 Ti    0.00000   -0.00033    3.07172
 51 O    -2.45956   -0.00190   -0.96857
 52 O     2.45956   -0.00190   -0.96857
 53 O    -0.00000    0.01487    1.09625
 54 O    -0.00000    0.00406   -1.59348
 55 Ti    0.00000   -0.01191    1.98999
 56 Ti    0.00000   -0.13031   -1.19605
 57 O    -0.78801   -0.04111    0.09398
 58 O     0.78801   -0.04111    0.09398
 59 O    -0.00000    0.04191   -0.86407
 60 O     0.00000   -0.10299    0.21436
 61 Ti   -0.00000    0.01611   -0.57970
 62 Ti   -0.00000    0.18437   -0.53309
 63 O     0.00640   -0.03131    0.10737
 64 O    -0.00640   -0.03131    0.10737
 65 O     0.00000   -0.26421    0.70684
 66 O     0.00000   -0.30976    0.56707
 67 Ti   -0.00000    0.48342   -0.99823
 68 Ti   -0.00000    2.82220   -1.22353
 69 O    -0.56719   -1.70242    1.08285
 70 O     0.56719   -1.70242    1.08285
 71 O     0.00000   -0.77248    0.39737
 72 N     0.00000   -0.08898    0.00883
 73 N     0.00000   -0.02629   -0.12314
 74 O     0.00000   -0.08546    0.17295

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.908686   24.530568    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.470736   23.479187    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.369678   25.626813    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:37:24  -4.16   +inf  -609.425616    3      1      
iter:   2  07:39:29  -4.58  -3.52  -609.450631    3      1      
iter:   3  07:41:34  -5.23  -3.68  -609.441357    3      1      
iter:   4  07:43:39  -5.25  -3.93  -609.439413    3      1      
iter:   5  07:45:44  -4.87  -4.14  -609.437702    3      1      
iter:   6  07:47:49  -5.34  -4.23  -609.442103    3      1      
iter:   7  07:49:53  -5.31  -4.19  -609.438377    3      1      
iter:   8  07:51:57  -5.97  -4.55  -609.439172    2      1      
iter:   9  07:54:01  -6.00  -4.62  -609.439005    2      1      
iter:  10  07:56:05  -6.21  -4.79  -609.439174    2      1      
iter:  11  07:58:10  -6.62  -4.79  -609.439085    2      1      
iter:  12  08:00:16  -6.72  -4.84  -609.439125    2      1      
iter:  13  08:02:20  -6.86  -5.07  -609.439149    2      1      
iter:  14  08:04:24  -7.22  -5.20  -609.439061    2      1      
iter:  15  08:06:28  -7.51  -5.35  -609.439115    2      1      

Converged after 15 iterations.

Dipole moment: (-53.284135, -25.209160, 1.229770) |e|*Ang

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

Kinetic:       +665.694353
Potential:     -812.363895
External:        +0.000000
XC:            -493.625717
Entropy (-ST):   -0.381068
Local:          +31.046679
--------------------------
Free energy:   -609.629649
Extrapolated:  -609.439115

Fermi level: -5.50030

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80439    0.21209
  0   296     -5.60229    0.16333
  0   297     -5.54080    0.13331
  0   298     -5.29611    0.02553

  1   295     -5.83882    0.42988
  1   296     -5.59895    0.32373
  1   297     -5.53848    0.26414
  1   298     -5.32232    0.06415



Forces in eV/Ang:
  0 O    -0.00000    0.00518    2.16727
  1 Ti    0.00000   -0.04550   -3.45882
  2 Ti    0.00000   -0.00316    3.06939
  3 O    -2.45871    0.00266   -0.96860
  4 O     2.45871    0.00266   -0.96860
  5 O     0.00000   -0.00187    1.25204
  6 O    -0.00000    0.00665   -1.59295
  7 Ti    0.00000   -0.01039    1.96724
  8 Ti   -0.00000    0.02016   -1.11004
  9 O    -0.76699    0.06666    0.09394
 10 O     0.76699    0.06666    0.09394
 11 O     0.00000   -0.00997   -0.88850
 12 O    -0.00000    0.03615    0.12356
 13 Ti   -0.00000    0.49882    0.02729
 14 Ti    0.00000   -0.04028   -0.53649
 15 O    -0.14227   -0.07415    0.07865
 16 O     0.14227   -0.07415    0.07865
 17 O    -0.00000    0.21998   -1.16807
 18 O    -0.00000    0.15340    0.66689
 19 Ti   -0.00000    0.39489   -0.81373
 20 Ir    0.00000   -1.35444    1.13343
 21 O     0.27808   -0.98869   -0.03990
 22 O    -0.27808   -0.98869   -0.03990
 23 O    -0.00000    0.32229    0.25554
 24 O     0.00000   -0.00945    2.15816
 25 Ti   -0.00000    0.01999   -3.47101
 26 Ti   -0.00000    0.00388    3.06864
 27 O    -2.45595   -0.00086   -0.96693
 28 O     2.45595   -0.00086   -0.96693
 29 O     0.00000   -0.01507    1.16905
 30 O     0.00000   -0.00923   -1.59397
 31 Ti   -0.00000    0.02550    1.99043
 32 Ti   -0.00000    0.10000   -1.33857
 33 O    -0.82432   -0.04000    0.13742
 34 O     0.82432   -0.04000    0.13742
 35 O     0.00000   -0.01502   -0.86361
 36 O    -0.00000    0.07542    0.24813
 37 Ti    0.00000   -0.65344    0.02044
 38 Ti    0.00000   -0.10280   -0.62830
 39 O    -0.14909    0.09331    0.06103
 40 O     0.14909    0.09331    0.06103
 41 O    -0.00000    0.20108    0.64107
 42 O    -0.00000    0.24675    0.76082
 43 Ti    0.00000   -0.81091   -0.99084
 44 Ti    0.00000   -0.87830   -3.35159
 45 O    -0.40706    2.36029    0.84593
 46 O     0.40706    2.36029    0.84593
 47 O    -0.00000    0.28350    0.93446
 48 O    -0.00000    0.00364    2.15335
 49 Ti   -0.00000    0.02615   -3.42770
 50 Ti    0.00000   -0.00033    3.07162
 51 O    -2.45977   -0.00190   -0.96854
 52 O     2.45977   -0.00190   -0.96854
 53 O    -0.00000    0.01487    1.09644
 54 O    -0.00000    0.00405   -1.59354
 55 Ti    0.00000   -0.01191    1.99026
 56 Ti    0.00000   -0.13034   -1.19560
 57 O    -0.78798   -0.04111    0.09400
 58 O     0.78798   -0.04111    0.09400
 59 O    -0.00000    0.04189   -0.86427
 60 O     0.00000   -0.10312    0.21418
 61 Ti   -0.00000    0.01642   -0.57966
 62 Ti   -0.00000    0.18446   -0.53256
 63 O     0.00648   -0.03134    0.10731
 64 O    -0.00648   -0.03134    0.10731
 65 O     0.00000   -0.26437    0.70665
 66 O     0.00000   -0.30986    0.56659
 67 Ti   -0.00000    0.48314   -0.99786
 68 Ti   -0.00000    2.82295   -1.22376
 69 O    -0.56744   -1.70285    1.08244
 70 O     0.56744   -1.70285    1.08244
 71 O     0.00000   -0.77285    0.39615
 72 N     0.00000   -0.09934   -0.02371
 73 N    -0.00000    0.04236    0.04548
 74 O     0.00000   -0.14809    0.04076

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.907921   24.530721    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.470746   23.477713    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.366918   25.629645    ( 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  08:27:37  -4.00   +inf  -609.426543    3      1      
iter:   2  08:29:39  -4.53  -3.55  -609.449996    3      1      
iter:   3  08:31:43  -5.13  -3.71  -609.441414    3      1      
iter:   4  08:33:46  -5.21  -3.97  -609.439778    3      1      
iter:   5  08:35:50  -4.92  -4.18  -609.438326    3      1      
iter:   6  08:37:54  -5.41  -4.28  -609.442200    3      1      
iter:   7  08:39:59  -5.37  -4.22  -609.438925    3      1      
iter:   8  08:42:04  -6.01  -4.58  -609.439569    2      1      
iter:   9  08:44:08  -6.03  -4.64  -609.439415    2      1      
iter:  10  08:46:13  -6.25  -4.81  -609.439574    2      1      
iter:  11  08:48:18  -6.66  -4.82  -609.439486    2      1      
iter:  12  08:50:23  -6.78  -4.87  -609.439524    2      1      
iter:  13  08:52:28  -6.96  -5.14  -609.439545    2      1      
iter:  14  08:54:33  -7.33  -5.25  -609.439469    2      1      
iter:  15  08:56:38  -7.60  -5.40  -609.439519    2      1      

Converged after 15 iterations.

Dipole moment: (-53.284138, -25.207961, 1.226724) |e|*Ang

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

Kinetic:       +665.358208
Potential:     -812.100745
External:        +0.000000
XC:            -493.553143
Entropy (-ST):   -0.380941
Local:          +31.046632
--------------------------
Free energy:   -609.629990
Extrapolated:  -609.439519

Fermi level: -5.50325

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80718    0.21207
  0   296     -5.60533    0.16336
  0   297     -5.54390    0.13339
  0   298     -5.29875    0.02546

  1   295     -5.84162    0.42986
  1   296     -5.60201    0.32383
  1   297     -5.54157    0.26429
  1   298     -5.32490    0.06394



Forces in eV/Ang:
  0 O    -0.00000    0.00518    2.16723
  1 Ti    0.00000   -0.04549   -3.45859
  2 Ti    0.00000   -0.00316    3.06948
  3 O    -2.45864    0.00266   -0.96862
  4 O     2.45864    0.00266   -0.96862
  5 O     0.00000   -0.00187    1.25185
  6 O    -0.00000    0.00665   -1.59312
  7 Ti    0.00000   -0.01039    1.96743
  8 Ti   -0.00000    0.02015   -1.10970
  9 O    -0.76700    0.06665    0.09389
 10 O     0.76700    0.06665    0.09389
 11 O     0.00000   -0.00997   -0.88868
 12 O    -0.00000    0.03617    0.12321
 13 Ti   -0.00000    0.49917    0.02760
 14 Ti    0.00000   -0.04029   -0.53610
 15 O    -0.14227   -0.07421    0.07855
 16 O     0.14227   -0.07421    0.07855
 17 O    -0.00000    0.22034   -1.16860
 18 O    -0.00000    0.15335    0.66648
 19 Ti   -0.00000    0.39524   -0.81320
 20 Ir    0.00000   -1.35391    1.13897
 21 O     0.27885   -0.99022   -0.04095
 22 O    -0.27885   -0.99022   -0.04095
 23 O    -0.00000    0.32219    0.25449
 24 O     0.00000   -0.00944    2.15812
 25 Ti   -0.00000    0.01998   -3.47077
 26 Ti   -0.00000    0.00388    3.06874
 27 O    -2.45588   -0.00086   -0.96696
 28 O     2.45588   -0.00086   -0.96696
 29 O     0.00000   -0.01507    1.16888
 30 O     0.00000   -0.00923   -1.59414
 31 Ti   -0.00000    0.02550    1.99063
 32 Ti   -0.00000    0.10000   -1.33828
 33 O    -0.82433   -0.03999    0.13738
 34 O     0.82433   -0.03999    0.13738
 35 O     0.00000   -0.01501   -0.86378
 36 O    -0.00000    0.07550    0.24799
 37 Ti    0.00000   -0.65408    0.02066
 38 Ti    0.00000   -0.10289   -0.62796
 39 O    -0.14908    0.09338    0.06094
 40 O     0.14908    0.09338    0.06094
 41 O    -0.00000    0.20119    0.64138
 42 O    -0.00000    0.24683    0.76044
 43 Ti    0.00000   -0.81107   -0.99009
 44 Ti    0.00000   -0.87944   -3.35170
 45 O    -0.40631    2.36212    0.84444
 46 O     0.40631    2.36212    0.84444
 47 O    -0.00000    0.28382    0.93389
 48 O    -0.00000    0.00364    2.15331
 49 Ti   -0.00000    0.02615   -3.42746
 50 Ti    0.00000   -0.00033    3.07171
 51 O    -2.45971   -0.00190   -0.96856
 52 O     2.45971   -0.00190   -0.96856
 53 O    -0.00000    0.01486    1.09627
 54 O    -0.00000    0.00405   -1.59371
 55 Ti    0.00000   -0.01191    1.99046
 56 Ti    0.00000   -0.13034   -1.19529
 57 O    -0.78800   -0.04111    0.09396
 58 O     0.78800   -0.04111    0.09396
 59 O    -0.00000    0.04188   -0.86444
 60 O     0.00000   -0.10319    0.21402
 61 Ti   -0.00000    0.01663   -0.57975
 62 Ti   -0.00000    0.18455   -0.53222
 63 O     0.00655   -0.03135    0.10724
 64 O    -0.00655   -0.03135    0.10724
 65 O     0.00000   -0.26450    0.70652
 66 O     0.00000   -0.30996    0.56622
 67 Ti   -0.00000    0.48295   -0.99726
 68 Ti   -0.00000    2.82351   -1.22377
 69 O    -0.56771   -1.70316    1.08250
 70 O     0.56771   -1.70316    1.08250
 71 O     0.00000   -0.77300    0.39575
 72 N     0.00000   -0.09940   -0.02796
 73 N    -0.00000    0.09830    0.18543
 74 O     0.00000   -0.20550   -0.07634

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.907306   24.530849    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.471368   23.478121    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.364816   25.630287    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:27:09  -4.69   +inf  -609.443866    3      1      
iter:   2  09:29:14  -5.38  -4.15  -609.438720    3      1      
iter:   3  09:31:17  -5.83  -4.32  -609.440166    3      1      
iter:   4  09:33:21  -5.85  -4.51  -609.439967    3      1      
iter:   5  09:35:26  -5.76  -4.70  -609.440033    3      1      
iter:   6  09:37:30  -6.28  -4.76  -609.440156    2      1      
iter:   7  09:39:35  -6.35  -5.04  -609.440040    2      1      
iter:   8  09:41:39  -6.79  -5.07  -609.440089    2      1      
iter:   9  09:43:43  -7.07  -5.12  -609.440027    2      1      
iter:  10  09:45:47  -7.25  -5.26  -609.439999    2      1      
iter:  11  09:47:50  -7.79  -5.29  -609.440053    2      1      

Converged after 11 iterations.

Dipole moment: (-53.284145, -25.207751, 1.226486) |e|*Ang

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

Kinetic:       +665.437088
Potential:     -812.159876
External:        +0.000000
XC:            -493.576128
Entropy (-ST):   -0.380963
Local:          +31.049344
--------------------------
Free energy:   -609.630534
Extrapolated:  -609.440053

Fermi level: -5.50341

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80729    0.21207
  0   296     -5.60551    0.16337
  0   297     -5.54403    0.13337
  0   298     -5.29896    0.02547

  1   295     -5.84174    0.42986
  1   296     -5.60222    0.32387
  1   297     -5.54170    0.26425
  1   298     -5.32509    0.06396



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16696
  1 Ti    0.00000   -0.04550   -3.45950
  2 Ti    0.00000   -0.00315    3.06941
  3 O    -2.45860    0.00266   -0.96902
  4 O     2.45860    0.00266   -0.96902
  5 O     0.00000   -0.00187    1.25170
  6 O    -0.00000    0.00665   -1.59320
  7 Ti    0.00000   -0.01037    1.96738
  8 Ti   -0.00000    0.02015   -1.10978
  9 O    -0.76695    0.06666    0.09392
 10 O     0.76695    0.06666    0.09392
 11 O     0.00000   -0.00997   -0.88845
 12 O    -0.00000    0.03614    0.12337
 13 Ti   -0.00000    0.49927    0.02765
 14 Ti    0.00000   -0.04029   -0.53627
 15 O    -0.14244   -0.07421    0.07868
 16 O     0.14244   -0.07421    0.07868
 17 O    -0.00000    0.21922   -1.16814
 18 O    -0.00000    0.15335    0.66726
 19 Ti   -0.00000    0.39534   -0.81238
 20 Ir    0.00000   -1.35231    1.13931
 21 O     0.27919   -0.99007   -0.03948
 22 O    -0.27919   -0.99007   -0.03948
 23 O    -0.00000    0.32230    0.25530
 24 O     0.00000   -0.00944    2.15784
 25 Ti   -0.00000    0.01998   -3.47169
 26 Ti   -0.00000    0.00387    3.06866
 27 O    -2.45585   -0.00086   -0.96735
 28 O     2.45585   -0.00086   -0.96735
 29 O     0.00000   -0.01507    1.16871
 30 O     0.00000   -0.00923   -1.59422
 31 Ti   -0.00000    0.02548    1.99058
 32 Ti   -0.00000    0.09999   -1.33841
 33 O    -0.82428   -0.04000    0.13740
 34 O     0.82428   -0.04000    0.13740
 35 O     0.00000   -0.01502   -0.86356
 36 O    -0.00000    0.07548    0.24818
 37 Ti    0.00000   -0.65434    0.02046
 38 Ti    0.00000   -0.10290   -0.62811
 39 O    -0.14930    0.09334    0.06108
 40 O     0.14930    0.09334    0.06108
 41 O    -0.00000    0.20140    0.64137
 42 O    -0.00000    0.24686    0.76108
 43 Ti    0.00000   -0.81130   -0.98914
 44 Ti    0.00000   -0.87806   -3.35278
 45 O    -0.40563    2.36170    0.84640
 46 O     0.40563    2.36170    0.84640
 47 O    -0.00000    0.28360    0.93534
 48 O    -0.00000    0.00364    2.15304
 49 Ti   -0.00000    0.02615   -3.42840
 50 Ti    0.00000   -0.00033    3.07163
 51 O    -2.45967   -0.00190   -0.96897
 52 O     2.45967   -0.00190   -0.96897
 53 O    -0.00000    0.01487    1.09611
 54 O    -0.00000    0.00406   -1.59379
 55 Ti    0.00000   -0.01191    1.99039
 56 Ti    0.00000   -0.13032   -1.19543
 57 O    -0.78794   -0.04112    0.09397
 58 O     0.78794   -0.04112    0.09397
 59 O    -0.00000    0.04188   -0.86422
 60 O     0.00000   -0.10315    0.21418
 61 Ti   -0.00000    0.01662   -0.57977
 62 Ti   -0.00000    0.18462   -0.53233
 63 O     0.00638   -0.03134    0.10740
 64 O    -0.00638   -0.03134    0.10740
 65 O     0.00000   -0.26454    0.70675
 66 O     0.00000   -0.30997    0.56694
 67 Ti   -0.00000    0.48312   -0.99609
 68 Ti   -0.00000    2.82324   -1.22310
 69 O    -0.56746   -1.70281    1.08395
 70 O     0.56746   -1.70281    1.08395
 71 O     0.00000   -0.77302    0.39672
 72 N     0.00000   -0.07504    0.03879
 73 N    -0.00000    0.06605    0.11550
 74 O     0.00000   -0.19777   -0.06124

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.906794   24.531410    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.472301   23.479579    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.363644   25.629414    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:19:24  -4.27   +inf  -609.455235    3      1      
iter:   2  10:21:28  -4.88  -3.65  -609.437858    3      1      
iter:   3  10:23:33  -5.44  -3.85  -609.441693    3      1      
iter:   4  10:25:37  -5.42  -4.05  -609.440432    3      1      
iter:   5  10:27:37  -5.06  -4.22  -609.440208    3      1      
iter:   6  10:29:38  -5.43  -4.35  -609.441309    3      1      
iter:   7  10:31:39  -5.56  -4.55  -609.440361    2      1      
iter:   8  10:33:40  -5.96  -4.64  -609.440367    2      1      
iter:   9  10:35:42  -6.22  -4.67  -609.440374    2      1      
iter:  10  10:37:42  -6.42  -4.83  -609.440235    2      1      
iter:  11  10:39:44  -6.85  -4.87  -609.440370    2      1      
iter:  12  10:41:46  -7.02  -4.92  -609.440244    2      1      
iter:  13  10:43:47  -7.16  -5.11  -609.440333    2      1      
iter:  14  10:45:48  -7.34  -5.24  -609.440298    2      1      
iter:  15  10:47:49  -7.35  -5.33  -609.440343    2      1      
iter:  16  10:49:51  -7.50  -5.46  -609.440328    2      1      

Converged after 16 iterations.

Dipole moment: (-53.284169, -25.209048, 1.229566) |e|*Ang

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

Kinetic:       +665.772168
Potential:     -812.421850
External:        +0.000000
XC:            -493.649635
Entropy (-ST):   -0.381092
Local:          +31.049534
--------------------------
Free energy:   -609.630874
Extrapolated:  -609.440328

Fermi level: -5.50050

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80453    0.21208
  0   296     -5.60248    0.16332
  0   297     -5.54099    0.13331
  0   298     -5.29634    0.02553

  1   295     -5.83898    0.42988
  1   296     -5.59918    0.32376
  1   297     -5.53867    0.26414
  1   298     -5.32251    0.06414



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16712
  1 Ti    0.00000   -0.04549   -3.45934
  2 Ti    0.00000   -0.00315    3.06929
  3 O    -2.45847    0.00266   -0.96892
  4 O     2.45847    0.00266   -0.96892
  5 O     0.00000   -0.00187    1.25157
  6 O    -0.00000    0.00665   -1.59303
  7 Ti    0.00000   -0.01037    1.96689
  8 Ti   -0.00000    0.02014   -1.11057
  9 O    -0.76702    0.06667    0.09385
 10 O     0.76702    0.06667    0.09385
 11 O     0.00000   -0.00998   -0.88828
 12 O    -0.00000    0.03607    0.12374
 13 Ti   -0.00000    0.49867    0.02717
 14 Ti    0.00000   -0.04021   -0.53649
 15 O    -0.14238   -0.07418    0.07881
 16 O     0.14238   -0.07418    0.07881
 17 O    -0.00000    0.21747   -1.16711
 18 O    -0.00000    0.15334    0.66771
 19 Ti   -0.00000    0.39501   -0.81299
 20 Ir    0.00000   -1.34931    1.13592
 21 O     0.27805   -0.98827   -0.03712
 22 O    -0.27805   -0.98827   -0.03712
 23 O    -0.00000    0.32220    0.25735
 24 O     0.00000   -0.00944    2.15801
 25 Ti   -0.00000    0.01998   -3.47153
 26 Ti   -0.00000    0.00387    3.06854
 27 O    -2.45571   -0.00086   -0.96725
 28 O     2.45571   -0.00086   -0.96725
 29 O     0.00000   -0.01508    1.16855
 30 O     0.00000   -0.00924   -1.59404
 31 Ti   -0.00000    0.02547    1.99008
 32 Ti   -0.00000    0.10001   -1.33914
 33 O    -0.82434   -0.04001    0.13732
 34 O     0.82434   -0.04001    0.13732
 35 O     0.00000   -0.01503   -0.86342
 36 O    -0.00000    0.07531    0.24846
 37 Ti    0.00000   -0.65326    0.02046
 38 Ti    0.00000   -0.10275   -0.62816
 39 O    -0.14924    0.09326    0.06123
 40 O     0.14924    0.09326    0.06123
 41 O    -0.00000    0.20123    0.64155
 42 O    -0.00000    0.24683    0.76157
 43 Ti    0.00000   -0.81086   -0.98992
 44 Ti    0.00000   -0.87787   -3.35190
 45 O    -0.40662    2.35989    0.84842
 46 O     0.40662    2.35989    0.84842
 47 O    -0.00000    0.28296    0.93664
 48 O    -0.00000    0.00364    2.15320
 49 Ti   -0.00000    0.02614   -3.42823
 50 Ti    0.00000   -0.00033    3.07151
 51 O    -2.45953   -0.00190   -0.96886
 52 O     2.45953   -0.00190   -0.96886
 53 O    -0.00000    0.01487    1.09595
 54 O    -0.00000    0.00407   -1.59362
 55 Ti    0.00000   -0.01190    1.98992
 56 Ti    0.00000   -0.13033   -1.19610
 57 O    -0.78801   -0.04112    0.09389
 58 O     0.78801   -0.04112    0.09389
 59 O    -0.00000    0.04189   -0.86406
 60 O     0.00000   -0.10306    0.21443
 61 Ti   -0.00000    0.01620   -0.57946
 62 Ti   -0.00000    0.18440   -0.53248
 63 O     0.00635   -0.03132    0.10754
 64 O    -0.00635   -0.03132    0.10754
 65 O     0.00000   -0.26434    0.70700
 66 O     0.00000   -0.30989    0.56738
 67 Ti   -0.00000    0.48313   -0.99688
 68 Ti   -0.00000    2.82286   -1.22268
 69 O    -0.56735   -1.70237    1.08424
 70 O     0.56735   -1.70237    1.08424
 71 O     0.00000   -0.77247    0.39785
 72 N     0.00000   -0.05412    0.07305
 73 N     0.00000   -0.00109   -0.04611
 74 O     0.00000   -0.14179    0.05832

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.905193   24.533232    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.474432   23.481916    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.359798   25.629326    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:08:59  -3.76   +inf  -609.463486    3      1      
iter:   2  11:11:04  -4.43  -3.49  -609.438745    3      1      
iter:   3  11:13:09  -4.94  -3.69  -609.443049    3      1      
iter:   4  11:15:14  -5.00  -3.87  -609.440935    3      1      
iter:   5  11:17:19  -4.65  -4.03  -609.440322    3      1      
iter:   6  11:19:23  -5.04  -4.17  -609.441647    3      1      
iter:   7  11:21:28  -5.19  -4.40  -609.440423    3      1      
iter:   8  11:23:31  -5.53  -4.45  -609.440463    2      1      
iter:   9  11:25:35  -5.88  -4.48  -609.440446    2      1      
iter:  10  11:27:38  -6.01  -4.64  -609.440221    2      1      
iter:  11  11:29:43  -6.44  -4.65  -609.440412    2      1      
iter:  12  11:31:47  -6.72  -4.71  -609.440210    2      1      
iter:  13  11:33:51  -6.75  -4.91  -609.440366    2      1      
iter:  14  11:35:55  -7.04  -5.05  -609.440314    2      1      
iter:  15  11:37:59  -7.01  -5.11  -609.440371    2      1      
iter:  16  11:40:04  -7.19  -5.28  -609.440360    2      1      
iter:  17  11:42:08  -7.44  -5.43  -609.440334    2      1      

Converged after 17 iterations.

Dipole moment: (-53.284164, -25.210352, 1.234227) |e|*Ang

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

Kinetic:       +666.283828
Potential:     -812.820963
External:        +0.000000
XC:            -493.762740
Entropy (-ST):   -0.381329
Local:          +31.050205
--------------------------
Free energy:   -609.630998
Extrapolated:  -609.440334

Fermi level: -5.49600

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80023    0.21210
  0   296     -5.59783    0.16326
  0   297     -5.53626    0.13318
  0   298     -5.29234    0.02565

  1   295     -5.83466    0.42990
  1   296     -5.59453    0.32362
  1   297     -5.53396    0.26390
  1   298     -5.31861    0.06447



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16712
  1 Ti    0.00000   -0.04551   -3.45989
  2 Ti    0.00000   -0.00315    3.06907
  3 O    -2.45852    0.00266   -0.96900
  4 O     2.45852    0.00266   -0.96900
  5 O     0.00000   -0.00186    1.25179
  6 O    -0.00000    0.00665   -1.59276
  7 Ti    0.00000   -0.01038    1.96656
  8 Ti   -0.00000    0.02013   -1.11114
  9 O    -0.76700    0.06669    0.09393
 10 O     0.76700    0.06669    0.09393
 11 O     0.00000   -0.00998   -0.88792
 12 O    -0.00000    0.03603    0.12434
 13 Ti   -0.00000    0.49838    0.02686
 14 Ti    0.00000   -0.04024   -0.53703
 15 O    -0.14248   -0.07411    0.07901
 16 O     0.14248   -0.07411    0.07901
 17 O    -0.00000    0.21434   -1.16435
 18 O    -0.00000    0.15335    0.66850
 19 Ti   -0.00000    0.39485   -0.81361
 20 Ir    0.00000   -1.34290    1.12821
 21 O     0.27680   -0.98583   -0.03404
 22 O    -0.27680   -0.98583   -0.03404
 23 O    -0.00000    0.32202    0.25919
 24 O     0.00000   -0.00944    2.15801
 25 Ti   -0.00000    0.01999   -3.47208
 26 Ti   -0.00000    0.00387    3.06832
 27 O    -2.45577   -0.00086   -0.96733
 28 O     2.45577   -0.00086   -0.96733
 29 O     0.00000   -0.01509    1.16875
 30 O     0.00000   -0.00924   -1.59377
 31 Ti   -0.00000    0.02548    1.98975
 32 Ti   -0.00000    0.10003   -1.33968
 33 O    -0.82433   -0.04002    0.13740
 34 O     0.82433   -0.04002    0.13740
 35 O     0.00000   -0.01504   -0.86307
 36 O    -0.00000    0.07504    0.24883
 37 Ti    0.00000   -0.65221    0.02012
 38 Ti    0.00000   -0.10263   -0.62865
 39 O    -0.14929    0.09312    0.06142
 40 O     0.14929    0.09312    0.06142
 41 O    -0.00000    0.20112    0.64092
 42 O    -0.00000    0.24679    0.76231
 43 Ti    0.00000   -0.81086   -0.99096
 44 Ti    0.00000   -0.87730   -3.35231
 45 O    -0.40675    2.35763    0.84947
 46 O     0.40675    2.35763    0.84947
 47 O    -0.00000    0.28260    0.93804
 48 O    -0.00000    0.00364    2.15321
 49 Ti   -0.00000    0.02615   -3.42878
 50 Ti    0.00000   -0.00033    3.07129
 51 O    -2.45959   -0.00190   -0.96894
 52 O     2.45959   -0.00190   -0.96894
 53 O    -0.00000    0.01488    1.09614
 54 O    -0.00000    0.00407   -1.59334
 55 Ti    0.00000   -0.01189    1.98959
 56 Ti    0.00000   -0.13034   -1.19656
 57 O    -0.78799   -0.04113    0.09397
 58 O     0.78799   -0.04113    0.09397
 59 O    -0.00000    0.04190   -0.86371
 60 O     0.00000   -0.10305    0.21467
 61 Ti   -0.00000    0.01587   -0.57931
 62 Ti   -0.00000    0.18434   -0.53304
 63 O     0.00618   -0.03130    0.10767
 64 O    -0.00618   -0.03130    0.10767
 65 O     0.00000   -0.26414    0.70733
 66 O     0.00000   -0.30970    0.56820
 67 Ti   -0.00000    0.48331   -0.99760
 68 Ti   -0.00000    2.82199   -1.22260
 69 O    -0.56687   -1.70172    1.08456
 70 O     0.56687   -1.70172    1.08456
 71 O     0.00000   -0.77217    0.39898
 72 N     0.00000   -0.03163    0.08256
 73 N     0.00000   -0.09128   -0.25438
 74 O     0.00000   -0.04862    0.25766

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.903652   24.535033    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.476278   23.483821    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.355888   25.630016    ( 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  12:15:33  -3.90   +inf  -609.456602    3      1      
iter:   2  12:17:32  -4.58  -3.61  -609.437158    3      1      
iter:   3  12:19:31  -5.10  -3.80  -609.441370    3      1      
iter:   4  12:21:31  -5.21  -4.01  -609.440211    3      1      
iter:   5  12:23:30  -4.88  -4.16  -609.439732    3      1      
iter:   6  12:25:31  -5.29  -4.29  -609.440966    3      1      
iter:   7  12:27:30  -5.42  -4.50  -609.439956    2      1      
iter:   8  12:29:29  -5.77  -4.58  -609.439960    2      1      
iter:   9  12:31:28  -6.10  -4.61  -609.439953    2      1      
iter:  10  12:33:29  -6.28  -4.78  -609.439803    2      1      
iter:  11  12:35:29  -6.72  -4.80  -609.439944    2      1      
iter:  12  12:37:30  -6.88  -4.85  -609.439800    2      1      
iter:  13  12:39:30  -6.96  -5.06  -609.439906    2      1      
iter:  14  12:41:30  -7.23  -5.20  -609.439866    2      1      
iter:  15  12:43:32  -7.35  -5.28  -609.439916    2      1      
iter:  16  12:45:33  -7.49  -5.42  -609.439904    2      1      

Converged after 16 iterations.

Dipole moment: (-53.284159, -25.211235, 1.237566) |e|*Ang

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

Kinetic:       +666.663886
Potential:     -813.117927
External:        +0.000000
XC:            -493.845046
Entropy (-ST):   -0.381417
Local:          +31.049891
--------------------------
Free energy:   -609.630612
Extrapolated:  -609.439904

Fermi level: -5.49276

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79717    0.21212
  0   296     -5.59450    0.16322
  0   297     -5.53286    0.13310
  0   298     -5.28937    0.02571

  1   295     -5.83158    0.42993
  1   296     -5.59120    0.32355
  1   297     -5.53058    0.26375
  1   298     -5.31570    0.06465



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16718
  1 Ti    0.00000   -0.04552   -3.46005
  2 Ti    0.00000   -0.00315    3.06903
  3 O    -2.45859    0.00266   -0.96897
  4 O     2.45859    0.00266   -0.96897
  5 O     0.00000   -0.00186    1.25200
  6 O    -0.00000    0.00665   -1.59261
  7 Ti    0.00000   -0.01039    1.96635
  8 Ti   -0.00000    0.02012   -1.11151
  9 O    -0.76699    0.06671    0.09394
 10 O     0.76699    0.06671    0.09394
 11 O     0.00000   -0.00998   -0.88773
 12 O    -0.00000    0.03603    0.12472
 13 Ti   -0.00000    0.49812    0.02645
 14 Ti    0.00000   -0.04027   -0.53752
 15 O    -0.14255   -0.07409    0.07908
 16 O     0.14255   -0.07409    0.07908
 17 O    -0.00000    0.21184   -1.16269
 18 O    -0.00000    0.15335    0.66890
 19 Ti   -0.00000    0.39467   -0.81436
 20 Ir    0.00000   -1.33695    1.12323
 21 O     0.27586   -0.98419   -0.03209
 22 O    -0.27586   -0.98419   -0.03209
 23 O    -0.00000    0.32182    0.26016
 24 O     0.00000   -0.00945    2.15807
 25 Ti   -0.00000    0.02000   -3.47226
 26 Ti   -0.00000    0.00387    3.06828
 27 O    -2.45583   -0.00087   -0.96730
 28 O     2.45583   -0.00087   -0.96730
 29 O     0.00000   -0.01509    1.16894
 30 O     0.00000   -0.00925   -1.59363
 31 Ti   -0.00000    0.02548    1.98953
 32 Ti   -0.00000    0.10004   -1.34002
 33 O    -0.82431   -0.04003    0.13742
 34 O     0.82431   -0.04003    0.13742
 35 O     0.00000   -0.01506   -0.86291
 36 O    -0.00000    0.07486    0.24908
 37 Ti    0.00000   -0.65122    0.01959
 38 Ti    0.00000   -0.10250   -0.62904
 39 O    -0.14928    0.09308    0.06149
 40 O     0.14928    0.09308    0.06149
 41 O    -0.00000    0.20105    0.64055
 42 O    -0.00000    0.24681    0.76270
 43 Ti    0.00000   -0.81065   -0.99200
 44 Ti    0.00000   -0.87742   -3.35120
 45 O    -0.40681    2.35613    0.84953
 46 O     0.40681    2.35613    0.84953
 47 O    -0.00000    0.28248    0.93870
 48 O    -0.00000    0.00364    2.15326
 49 Ti   -0.00000    0.02615   -3.42894
 50 Ti    0.00000   -0.00033    3.07125
 51 O    -2.45966   -0.00190   -0.96891
 52 O     2.45966   -0.00190   -0.96891
 53 O    -0.00000    0.01488    1.09631
 54 O    -0.00000    0.00407   -1.59320
 55 Ti    0.00000   -0.01188    1.98938
 56 Ti    0.00000   -0.13034   -1.19681
 57 O    -0.78798   -0.04114    0.09398
 58 O     0.78798   -0.04114    0.09398
 59 O    -0.00000    0.04191   -0.86355
 60 O     0.00000   -0.10310    0.21480
 61 Ti   -0.00000    0.01569   -0.57931
 62 Ti   -0.00000    0.18424   -0.53352
 63 O     0.00609   -0.03130    0.10776
 64 O    -0.00609   -0.03130    0.10776
 65 O     0.00000   -0.26403    0.70753
 66 O     0.00000   -0.30964    0.56865
 67 Ti   -0.00000    0.48335   -0.99855
 68 Ti   -0.00000    2.82109   -1.22282
 69 O    -0.56664   -1.70133    1.08452
 70 O     0.56664   -1.70133    1.08452
 71 O     0.00000   -0.77206    0.39952
 72 N     0.00000   -0.01679    0.08589
 73 N     0.00000   -0.15622   -0.40266
 74 O    -0.00000    0.03003    0.39705

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.901986   24.536885    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.478067   23.485571    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.352009   25.631160    ( 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  13:08:02  -3.95   +inf  -609.451534    3      1      
iter:   2  13:10:07  -4.66  -3.72  -609.436942    3      1      
iter:   3  13:12:12  -5.17  -3.92  -609.440198    3      1      
iter:   4  13:14:17  -5.29  -4.10  -609.439156    3      1      
iter:   5  13:16:22  -5.01  -4.25  -609.439049    3      1      
iter:   6  13:18:27  -5.45  -4.36  -609.439953    3      1      
iter:   7  13:20:30  -5.56  -4.59  -609.439223    2      1      
iter:   8  13:22:35  -5.92  -4.66  -609.439235    2      1      
iter:   9  13:24:39  -6.24  -4.69  -609.439237    2      1      
iter:  10  13:26:44  -6.45  -4.85  -609.439080    2      1      
iter:  11  13:28:48  -6.89  -4.87  -609.439221    2      1      
iter:  12  13:30:53  -7.08  -4.92  -609.439092    2      1      
iter:  13  13:32:57  -7.09  -5.13  -609.439186    2      1      
iter:  14  13:35:01  -7.44  -5.29  -609.439162    2      1      

Converged after 14 iterations.

Dipole moment: (-53.284137, -25.211505, 1.239817) |e|*Ang

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

Kinetic:       +666.970088
Potential:     -813.357658
External:        +0.000000
XC:            -493.912290
Entropy (-ST):   -0.381580
Local:          +31.051488
--------------------------
Free energy:   -609.629952
Extrapolated:  -609.439162

Fermi level: -5.49059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79506    0.21212
  0   296     -5.59227    0.16319
  0   297     -5.53054    0.13302
  0   298     -5.28747    0.02577

  1   295     -5.82946    0.42993
  1   296     -5.58896    0.32349
  1   297     -5.52826    0.26359
  1   298     -5.31388    0.06485



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16716
  1 Ti    0.00000   -0.04553   -3.46060
  2 Ti    0.00000   -0.00315    3.06901
  3 O    -2.45878    0.00266   -0.96900
  4 O     2.45878    0.00266   -0.96900
  5 O     0.00000   -0.00187    1.25241
  6 O    -0.00000    0.00665   -1.59237
  7 Ti    0.00000   -0.01046    1.96604
  8 Ti   -0.00000    0.02011   -1.11175
  9 O    -0.76693    0.06671    0.09407
 10 O     0.76693    0.06671    0.09407
 11 O     0.00000   -0.00997   -0.88752
 12 O    -0.00000    0.03603    0.12503
 13 Ti   -0.00000    0.49784    0.02612
 14 Ti    0.00000   -0.04027   -0.53799
 15 O    -0.14273   -0.07408    0.07911
 16 O     0.14273   -0.07408    0.07911
 17 O    -0.00000    0.20954   -1.16073
 18 O    -0.00000    0.15333    0.66924
 19 Ti   -0.00000    0.39499   -0.81456
 20 Ir    0.00000   -1.33128    1.11873
 21 O     0.27518   -0.98272   -0.03001
 22 O    -0.27518   -0.98272   -0.03001
 23 O    -0.00000    0.32168    0.26028
 24 O     0.00000   -0.00945    2.15805
 25 Ti   -0.00000    0.02001   -3.47280
 26 Ti   -0.00000    0.00388    3.06827
 27 O    -2.45602   -0.00087   -0.96733
 28 O     2.45602   -0.00087   -0.96733
 29 O     0.00000   -0.01510    1.16935
 30 O     0.00000   -0.00925   -1.59338
 31 Ti   -0.00000    0.02555    1.98923
 32 Ti   -0.00000    0.10011   -1.34020
 33 O    -0.82426   -0.04003    0.13756
 34 O     0.82426   -0.04003    0.13756
 35 O     0.00000   -0.01506   -0.86267
 36 O    -0.00000    0.07471    0.24928
 37 Ti    0.00000   -0.65046    0.01891
 38 Ti    0.00000   -0.10240   -0.62954
 39 O    -0.14943    0.09303    0.06150
 40 O     0.14943    0.09303    0.06150
 41 O    -0.00000    0.20106    0.63978
 42 O    -0.00000    0.24685    0.76296
 43 Ti    0.00000   -0.81084   -0.99237
 44 Ti    0.00000   -0.87755   -3.35140
 45 O    -0.40651    2.35469    0.84983
 46 O     0.40651    2.35469    0.84983
 47 O    -0.00000    0.28253    0.93906
 48 O    -0.00000    0.00365    2.15325
 49 Ti   -0.00000    0.02615   -3.42946
 50 Ti    0.00000   -0.00034    3.07124
 51 O    -2.45986   -0.00190   -0.96894
 52 O     2.45986   -0.00190   -0.96894
 53 O    -0.00000    0.01488    1.09671
 54 O    -0.00000    0.00407   -1.59295
 55 Ti    0.00000   -0.01188    1.98914
 56 Ti    0.00000   -0.13040   -1.19692
 57 O    -0.78793   -0.04116    0.09413
 58 O     0.78793   -0.04116    0.09413
 59 O    -0.00000    0.04191   -0.86333
 60 O     0.00000   -0.10316    0.21490
 61 Ti   -0.00000    0.01568   -0.57959
 62 Ti   -0.00000    0.18415   -0.53412
 63 O     0.00589   -0.03130    0.10774
 64 O    -0.00589   -0.03130    0.10774
 65 O     0.00000   -0.26396    0.70750
 66 O     0.00000   -0.30959    0.56900
 67 Ti   -0.00000    0.48332   -0.99889
 68 Ti   -0.00000    2.82048   -1.22285
 69 O    -0.56622   -1.70084    1.08488
 70 O     0.56622   -1.70084    1.08488
 71 O     0.00000   -0.77211    0.39964
 72 N    -0.00000    0.00193    0.10293
 73 N     0.00000   -0.21432   -0.51708
 74 O    -0.00000    0.08740    0.50085

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.900328   24.539168    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.479145   23.486595    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.349103   25.633993    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:58:56  -4.10   +inf  -609.437846    3      1      
iter:   2  14:00:58  -4.91  -4.22  -609.440833    2      1      
iter:   3  14:03:02  -5.40  -4.34  -609.439541    2      1      
iter:   4  14:05:04  -5.29  -4.53  -609.439560    3      1      
iter:   5  14:07:06  -5.90  -4.73  -609.439851    2      1      
iter:   6  14:09:09  -6.23  -4.82  -609.439775    2      1      
iter:   7  14:11:10  -6.20  -4.95  -609.439806    2      1      
iter:   8  14:13:12  -6.38  -4.98  -609.439872    2      1      
iter:   9  14:15:14  -6.92  -5.15  -609.439729    2      1      
iter:  10  14:17:19  -7.17  -5.24  -609.439817    2      1      
iter:  11  14:19:23  -7.52  -5.34  -609.439781    2      1      

Converged after 11 iterations.

Dipole moment: (-53.284144, -25.211579, 1.240005) |e|*Ang

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

Kinetic:       +666.946701
Potential:     -813.341804
External:        +0.000000
XC:            -493.902590
Entropy (-ST):   -0.381551
Local:          +31.048688
--------------------------
Free energy:   -609.630556
Extrapolated:  -609.439781

Fermi level: -5.49038

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79496    0.21213
  0   296     -5.59205    0.16319
  0   297     -5.53032    0.13301
  0   298     -5.28721    0.02576

  1   295     -5.82933    0.42994
  1   296     -5.58870    0.32344
  1   297     -5.52805    0.26359
  1   298     -5.31370    0.06487



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16736
  1 Ti    0.00000   -0.04553   -3.46038
  2 Ti    0.00000   -0.00315    3.06895
  3 O    -2.45878    0.00266   -0.96876
  4 O     2.45878    0.00266   -0.96876
  5 O     0.00000   -0.00186    1.25242
  6 O    -0.00000    0.00666   -1.59238
  7 Ti    0.00000   -0.01042    1.96604
  8 Ti   -0.00000    0.02012   -1.11186
  9 O    -0.76698    0.06672    0.09402
 10 O     0.76698    0.06672    0.09402
 11 O     0.00000   -0.00997   -0.88767
 12 O    -0.00000    0.03611    0.12522
 13 Ti   -0.00000    0.49770    0.02598
 14 Ti    0.00000   -0.04034   -0.53794
 15 O    -0.14247   -0.07403    0.07907
 16 O     0.14247   -0.07403    0.07907
 17 O    -0.00000    0.20814   -1.15908
 18 O    -0.00000    0.15326    0.66869
 19 Ti   -0.00000    0.39490   -0.81486
 20 Ir    0.00000   -1.32709    1.11859
 21 O     0.27384   -0.98152   -0.02945
 22 O    -0.27384   -0.98152   -0.02945
 23 O    -0.00000    0.32154    0.26017
 24 O     0.00000   -0.00945    2.15824
 25 Ti   -0.00000    0.02002   -3.47258
 26 Ti   -0.00000    0.00388    3.06821
 27 O    -2.45602   -0.00087   -0.96709
 28 O     2.45602   -0.00087   -0.96709
 29 O     0.00000   -0.01510    1.16935
 30 O     0.00000   -0.00925   -1.59339
 31 Ti   -0.00000    0.02551    1.98923
 32 Ti   -0.00000    0.10006   -1.34034
 33 O    -0.82431   -0.04003    0.13752
 34 O     0.82431   -0.04003    0.13752
 35 O     0.00000   -0.01506   -0.86283
 36 O    -0.00000    0.07451    0.24932
 37 Ti    0.00000   -0.64970    0.01888
 38 Ti    0.00000   -0.10238   -0.62946
 39 O    -0.14904    0.09301    0.06145
 40 O     0.14904    0.09301    0.06145
 41 O    -0.00000    0.20083    0.63971
 42 O    -0.00000    0.24683    0.76257
 43 Ti    0.00000   -0.81075   -0.99244
 44 Ti    0.00000   -0.88013   -3.34738
 45 O    -0.40710    2.35442    0.84807
 46 O     0.40710    2.35442    0.84807
 47 O    -0.00000    0.28264    0.93832
 48 O    -0.00000    0.00365    2.15343
 49 Ti   -0.00000    0.02615   -3.42924
 50 Ti    0.00000   -0.00033    3.07118
 51 O    -2.45985   -0.00190   -0.96870
 52 O     2.45985   -0.00190   -0.96870
 53 O    -0.00000    0.01488    1.09669
 54 O    -0.00000    0.00407   -1.59296
 55 Ti    0.00000   -0.01188    1.98909
 56 Ti    0.00000   -0.13036   -1.19699
 57 O    -0.78797   -0.04116    0.09408
 58 O     0.78797   -0.04116    0.09408
 59 O    -0.00000    0.04191   -0.86350
 60 O     0.00000   -0.10322    0.21481
 61 Ti   -0.00000    0.01558   -0.57935
 62 Ti   -0.00000    0.18414   -0.53407
 63 O     0.00612   -0.03131    0.10769
 64 O    -0.00612   -0.03131    0.10769
 65 O     0.00000   -0.26383    0.70757
 66 O     0.00000   -0.30952    0.56859
 67 Ti   -0.00000    0.48328   -0.99960
 68 Ti   -0.00000    2.82016   -1.22307
 69 O    -0.56653   -1.70101    1.08353
 70 O     0.56653   -1.70101    1.08353
 71 O     0.00000   -0.77202    0.39929
 72 N    -0.00000    0.01444    0.07093
 73 N     0.00000   -0.21647   -0.49527
 74 O    -0.00000    0.09596    0.48938

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.898747   24.541359    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.480110   23.487523    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.346167   25.637118    ( 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  14:54:18  -4.07   +inf  -609.436567    3      1      
iter:   2  14:56:21  -4.88  -4.02  -609.442725    3      1      
iter:   3  14:58:26  -5.37  -4.16  -609.440411    3      1      
iter:   4  15:00:30  -5.25  -4.39  -609.440248    3      1      
iter:   5  15:02:32  -5.56  -4.58  -609.440497    2      1      
iter:   6  15:04:35  -6.22  -4.69  -609.440680    2      1      
iter:   7  15:06:36  -6.10  -4.85  -609.440542    3      1      
iter:   8  15:08:38  -6.32  -4.89  -609.440652    2      1      
iter:   9  15:10:37  -6.66  -4.97  -609.440452    2      1      
iter:  10  15:12:37  -6.97  -5.11  -609.440550    2      1      
iter:  11  15:14:36  -7.37  -5.18  -609.440566    2      1      
iter:  12  15:16:38  -7.58  -5.27  -609.440536    2      1      

Converged after 12 iterations.

Dipole moment: (-53.284148, -25.211174, 1.239596) |e|*Ang

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

Kinetic:       +666.863943
Potential:     -813.278339
External:        +0.000000
XC:            -493.883669
Entropy (-ST):   -0.381527
Local:          +31.048292
--------------------------
Free energy:   -609.631299
Extrapolated:  -609.440536

Fermi level: -5.49079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79533    0.21213
  0   296     -5.59250    0.16320
  0   297     -5.53076    0.13303
  0   298     -5.28750    0.02573

  1   295     -5.82971    0.42994
  1   296     -5.58912    0.32345
  1   297     -5.52849    0.26362
  1   298     -5.31406    0.06484



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16754
  1 Ti    0.00000   -0.04554   -3.45991
  2 Ti    0.00000   -0.00316    3.06928
  3 O    -2.45876    0.00266   -0.96853
  4 O     2.45876    0.00266   -0.96853
  5 O     0.00000   -0.00186    1.25260
  6 O    -0.00000    0.00666   -1.59235
  7 Ti    0.00000   -0.01043    1.96606
  8 Ti   -0.00000    0.02012   -1.11194
  9 O    -0.76700    0.06673    0.09407
 10 O     0.76700    0.06673    0.09407
 11 O     0.00000   -0.00997   -0.88769
 12 O    -0.00000    0.03612    0.12542
 13 Ti   -0.00000    0.49740    0.02556
 14 Ti    0.00000   -0.04036   -0.53820
 15 O    -0.14242   -0.07403    0.07896
 16 O     0.14242   -0.07403    0.07896
 17 O    -0.00000    0.20714   -1.15814
 18 O    -0.00000    0.15324    0.66829
 19 Ti   -0.00000    0.39499   -0.81506
 20 Ir    0.00000   -1.32378    1.11736
 21 O     0.27346   -0.98100   -0.02909
 22 O    -0.27346   -0.98100   -0.02909
 23 O    -0.00000    0.32137    0.25967
 24 O     0.00000   -0.00945    2.15842
 25 Ti   -0.00000    0.02003   -3.47212
 26 Ti   -0.00000    0.00388    3.06853
 27 O    -2.45599   -0.00087   -0.96687
 28 O     2.45599   -0.00087   -0.96687
 29 O     0.00000   -0.01510    1.16954
 30 O     0.00000   -0.00925   -1.59337
 31 Ti   -0.00000    0.02552    1.98924
 32 Ti   -0.00000    0.10006   -1.34039
 33 O    -0.82433   -0.04003    0.13756
 34 O     0.82433   -0.04003    0.13756
 35 O     0.00000   -0.01507   -0.86284
 36 O    -0.00000    0.07441    0.24939
 37 Ti    0.00000   -0.64911    0.01828
 38 Ti    0.00000   -0.10232   -0.62969
 39 O    -0.14895    0.09300    0.06133
 40 O     0.14895    0.09300    0.06133
 41 O    -0.00000    0.20078    0.63952
 42 O    -0.00000    0.24688    0.76226
 43 Ti    0.00000   -0.81065   -0.99261
 44 Ti    0.00000   -0.88122   -3.34646
 45 O    -0.40722    2.35425    0.84718
 46 O     0.40722    2.35425    0.84718
 47 O    -0.00000    0.28277    0.93793
 48 O    -0.00000    0.00365    2.15361
 49 Ti   -0.00000    0.02615   -3.42877
 50 Ti    0.00000   -0.00033    3.07151
 51 O    -2.45983   -0.00190   -0.96848
 52 O     2.45983   -0.00190   -0.96848
 53 O    -0.00000    0.01488    1.09687
 54 O    -0.00000    0.00406   -1.59293
 55 Ti    0.00000   -0.01188    1.98912
 56 Ti    0.00000   -0.13037   -1.19700
 57 O    -0.78800   -0.04117    0.09413
 58 O     0.78800   -0.04117    0.09413
 59 O    -0.00000    0.04191   -0.86351
 60 O     0.00000   -0.10322    0.21481
 61 Ti   -0.00000    0.01560   -0.57961
 62 Ti   -0.00000    0.18410   -0.53435
 63 O     0.00616   -0.03130    0.10757
 64 O    -0.00616   -0.03130    0.10757
 65 O     0.00000   -0.26381    0.70750
 66 O     0.00000   -0.30951    0.56830
 67 Ti   -0.00000    0.48312   -0.99996
 68 Ti   -0.00000    2.81971   -1.22339
 69 O    -0.56667   -1.70111    1.08315
 70 O     0.56667   -1.70111    1.08315
 71 O     0.00000   -0.77199    0.39907
 72 N    -0.00000    0.02200    0.06073
 73 N     0.00000   -0.21009   -0.45993
 74 O    -0.00000    0.07402    0.45124

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.897673   24.543480    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.480280   23.487734    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.343976   25.641583    ( 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  15:56:00  -3.84   +inf  -609.428305    3      1      
iter:   2  15:58:05  -4.44  -3.48  -609.454741    3      1      
iter:   3  16:00:10  -5.04  -3.63  -609.444530    3      1      
iter:   4  16:02:16  -5.00  -3.89  -609.441962    3      1      
iter:   5  16:04:22  -4.78  -4.12  -609.440877    3      1      
iter:   6  16:06:27  -5.38  -4.21  -609.445322    3      1      
iter:   7  16:08:32  -5.30  -4.18  -609.441644    3      1      
iter:   8  16:10:39  -5.87  -4.53  -609.442287    2      1      
iter:   9  16:12:44  -5.84  -4.57  -609.442112    2      1      
iter:  10  16:14:48  -6.04  -4.73  -609.442262    2      1      
iter:  11  16:16:53  -6.49  -4.72  -609.442221    2      1      
iter:  12  16:18:57  -6.69  -4.77  -609.442186    2      1      
iter:  13  16:21:01  -6.86  -5.11  -609.442239    2      1      
iter:  14  16:23:04  -6.86  -5.13  -609.442163    2      1      
iter:  15  16:25:08  -7.33  -5.26  -609.442242    2      1      
iter:  16  16:27:14  -7.61  -5.44  -609.442211    2      1      

Converged after 16 iterations.

Dipole moment: (-53.284119, -25.209918, 1.236985) |e|*Ang

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

Kinetic:       +666.512474
Potential:     -813.008801
External:        +0.000000
XC:            -493.802912
Entropy (-ST):   -0.381400
Local:          +31.047728
--------------------------
Free energy:   -609.632911
Extrapolated:  -609.442211

Fermi level: -5.49318

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79771    0.21213
  0   296     -5.59494    0.16323
  0   297     -5.53326    0.13309
  0   298     -5.28959    0.02566

  1   295     -5.83210    0.42994
  1   296     -5.59153    0.32347
  1   297     -5.53098    0.26374
  1   298     -5.31620    0.06470



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16767
  1 Ti    0.00000   -0.04555   -3.45936
  2 Ti    0.00000   -0.00316    3.06944
  3 O    -2.45894    0.00266   -0.96852
  4 O     2.45894    0.00266   -0.96852
  5 O     0.00000   -0.00187    1.25288
  6 O    -0.00000    0.00666   -1.59242
  7 Ti    0.00000   -0.01045    1.96660
  8 Ti   -0.00000    0.02012   -1.11149
  9 O    -0.76697    0.06672    0.09418
 10 O     0.76697    0.06672    0.09418
 11 O     0.00000   -0.00996   -0.88772
 12 O    -0.00000    0.03615    0.12553
 13 Ti   -0.00000    0.49725    0.02551
 14 Ti    0.00000   -0.04044   -0.53808
 15 O    -0.14241   -0.07402    0.07890
 16 O     0.14241   -0.07402    0.07890
 17 O    -0.00000    0.20749   -1.15644
 18 O    -0.00000    0.15323    0.66792
 19 Ti   -0.00000    0.39538   -0.81550
 20 Ir    0.00000   -1.32283    1.11475
 21 O     0.27385   -0.98163   -0.03038
 22 O    -0.27385   -0.98163   -0.03038
 23 O    -0.00000    0.32111    0.25738
 24 O     0.00000   -0.00946    2.15854
 25 Ti   -0.00000    0.02003   -3.47158
 26 Ti   -0.00000    0.00388    3.06870
 27 O    -2.45618   -0.00087   -0.96686
 28 O     2.45618   -0.00087   -0.96686
 29 O     0.00000   -0.01510    1.16983
 30 O     0.00000   -0.00924   -1.59345
 31 Ti   -0.00000    0.02553    1.98978
 32 Ti   -0.00000    0.10006   -1.33993
 33 O    -0.82431   -0.04002    0.13768
 34 O     0.82431   -0.04002    0.13768
 35 O     0.00000   -0.01506   -0.86285
 36 O    -0.00000    0.07436    0.24946
 37 Ti    0.00000   -0.64912    0.01777
 38 Ti    0.00000   -0.10237   -0.62973
 39 O    -0.14892    0.09301    0.06124
 40 O     0.14892    0.09301    0.06124
 41 O    -0.00000    0.20080    0.63922
 42 O    -0.00000    0.24685    0.76192
 43 Ti    0.00000   -0.81086   -0.99316
 44 Ti    0.00000   -0.88200   -3.34879
 45 O    -0.40693    2.35494    0.84492
 46 O     0.40693    2.35494    0.84492
 47 O    -0.00000    0.28352    0.93607
 48 O    -0.00000    0.00365    2.15373
 49 Ti   -0.00000    0.02616   -3.42822
 50 Ti    0.00000   -0.00034    3.07167
 51 O    -2.46001   -0.00190   -0.96847
 52 O     2.46001   -0.00190   -0.96847
 53 O    -0.00000    0.01488    1.09717
 54 O    -0.00000    0.00406   -1.59301
 55 Ti    0.00000   -0.01188    1.98966
 56 Ti    0.00000   -0.13037   -1.19654
 57 O    -0.78797   -0.04117    0.09425
 58 O     0.78797   -0.04117    0.09425
 59 O    -0.00000    0.04190   -0.86354
 60 O     0.00000   -0.10315    0.21480
 61 Ti   -0.00000    0.01598   -0.58000
 62 Ti   -0.00000    0.18421   -0.53435
 63 O     0.00618   -0.03131    0.10748
 64 O    -0.00618   -0.03131    0.10748
 65 O     0.00000   -0.26386    0.70749
 66 O     0.00000   -0.30950    0.56802
 67 Ti   -0.00000    0.48285   -1.00030
 68 Ti   -0.00000    2.81965   -1.22465
 69 O    -0.56682   -1.70143    1.08243
 70 O     0.56682   -1.70143    1.08243
 71 O     0.00000   -0.77242    0.39763
 72 N    -0.00000    0.01393    0.04592
 73 N     0.00000   -0.14931   -0.30897
 74 O     0.00000    0.00075    0.30522

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.896608   24.545535    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.480580   23.488183    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.341562   25.645571    ( 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  16:47:14  -3.96   +inf  -609.431923    3      1      
iter:   2  16:49:19  -4.60  -3.60  -609.452001    3      1      
iter:   3  16:51:25  -5.17  -3.76  -609.444520    3      1      
iter:   4  16:53:31  -5.12  -4.02  -609.443018    3      1      
iter:   5  16:55:35  -5.00  -4.24  -609.442499    3      1      
iter:   6  16:57:39  -5.67  -4.35  -609.445154    3      1      
iter:   7  16:59:45  -5.56  -4.34  -609.443035    3      1      
iter:   8  17:01:50  -6.06  -4.65  -609.443355    2      1      
iter:   9  17:03:55  -6.03  -4.67  -609.443212    2      1      
iter:  10  17:05:59  -6.27  -4.83  -609.443329    2      1      
iter:  11  17:08:04  -6.73  -4.82  -609.443293    2      1      
iter:  12  17:10:10  -6.92  -4.88  -609.443263    2      1      
iter:  13  17:12:15  -7.10  -5.18  -609.443328    2      1      
iter:  14  17:14:19  -7.08  -5.20  -609.443236    2      1      
iter:  15  17:16:26  -7.54  -5.39  -609.443317    2      1      

Converged after 15 iterations.

Dipole moment: (-53.284128, -25.208924, 1.235035) |e|*Ang

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

Kinetic:       +666.226934
Potential:     -812.787708
External:        +0.000000
XC:            -493.739975
Entropy (-ST):   -0.381253
Local:          +31.048058
--------------------------
Free energy:   -609.633944
Extrapolated:  -609.443317

Fermi level: -5.49494

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79952    0.21213
  0   296     -5.59673    0.16324
  0   297     -5.53513    0.13314
  0   298     -5.29107    0.02560

  1   295     -5.83391    0.42995
  1   296     -5.59329    0.32347
  1   297     -5.53285    0.26385
  1   298     -5.31773    0.06457



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16787
  1 Ti    0.00000   -0.04555   -3.45931
  2 Ti    0.00000   -0.00316    3.06928
  3 O    -2.45890    0.00266   -0.96846
  4 O     2.45890    0.00266   -0.96846
  5 O     0.00000   -0.00186    1.25291
  6 O    -0.00000    0.00666   -1.59234
  7 Ti    0.00000   -0.01044    1.96653
  8 Ti   -0.00000    0.02012   -1.11174
  9 O    -0.76701    0.06673    0.09416
 10 O     0.76701    0.06673    0.09416
 11 O     0.00000   -0.00996   -0.88778
 12 O    -0.00000    0.03616    0.12569
 13 Ti   -0.00000    0.49686    0.02551
 14 Ti    0.00000   -0.04043   -0.53755
 15 O    -0.14230   -0.07401    0.07891
 16 O     0.14230   -0.07401    0.07891
 17 O    -0.00000    0.20696   -1.15505
 18 O    -0.00000    0.15316    0.66747
 19 Ti   -0.00000    0.39574   -0.81484
 20 Ir    0.00000   -1.32067    1.11637
 21 O     0.27351   -0.98144   -0.03004
 22 O    -0.27351   -0.98144   -0.03004
 23 O    -0.00000    0.32098    0.25655
 24 O     0.00000   -0.00945    2.15875
 25 Ti   -0.00000    0.02003   -3.47153
 26 Ti   -0.00000    0.00388    3.06854
 27 O    -2.45614   -0.00087   -0.96680
 28 O     2.45614   -0.00087   -0.96680
 29 O     0.00000   -0.01510    1.16984
 30 O     0.00000   -0.00924   -1.59337
 31 Ti   -0.00000    0.02552    1.98971
 32 Ti   -0.00000    0.10006   -1.34015
 33 O    -0.82435   -0.04002    0.13766
 34 O     0.82435   -0.04002    0.13766
 35 O     0.00000   -0.01506   -0.86292
 36 O    -0.00000    0.07422    0.24957
 37 Ti    0.00000   -0.64868    0.01788
 38 Ti    0.00000   -0.10236   -0.62918
 39 O    -0.14879    0.09301    0.06125
 40 O     0.14879    0.09301    0.06125
 41 O    -0.00000    0.20076    0.63945
 42 O    -0.00000    0.24686    0.76157
 43 Ti    0.00000   -0.81108   -0.99231
 44 Ti    0.00000   -0.88351   -3.34777
 45 O    -0.40718    2.35513    0.84446
 46 O     0.40718    2.35513    0.84446
 47 O    -0.00000    0.28371    0.93573
 48 O    -0.00000    0.00365    2.15394
 49 Ti   -0.00000    0.02616   -3.42817
 50 Ti    0.00000   -0.00034    3.07151
 51 O    -2.45998   -0.00190   -0.96841
 52 O     2.45998   -0.00190   -0.96841
 53 O    -0.00000    0.01488    1.09717
 54 O    -0.00000    0.00406   -1.59293
 55 Ti    0.00000   -0.01188    1.98959
 56 Ti    0.00000   -0.13037   -1.19676
 57 O    -0.78802   -0.04117    0.09424
 58 O     0.78802   -0.04117    0.09424
 59 O    -0.00000    0.04190   -0.86360
 60 O     0.00000   -0.10305    0.21485
 61 Ti   -0.00000    0.01594   -0.57968
 62 Ti   -0.00000    0.18418   -0.53383
 63 O     0.00627   -0.03131    0.10748
 64 O    -0.00627   -0.03131    0.10748
 65 O     0.00000   -0.26383    0.70734
 66 O     0.00000   -0.30952    0.56766
 67 Ti   -0.00000    0.48271   -0.99979
 68 Ti   -0.00000    2.81978   -1.22428
 69 O    -0.56709   -1.70155    1.08235
 70 O     0.56709   -1.70155    1.08235
 71 O     0.00000   -0.77247    0.39739
 72 N    -0.00000    0.01325    0.02585
 73 N     0.00000   -0.10815   -0.19451
 74 O     0.00000   -0.06057    0.21437

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.895821   24.547673    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.480719   23.489079    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.338836   25.649566    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:50:53  -3.97   +inf  -609.433708    3      1      
iter:   2  17:53:00  -4.64  -3.65  -609.451715    3      1      
iter:   3  17:55:05  -5.18  -3.81  -609.445086    3      1      
iter:   4  17:57:11  -5.16  -4.08  -609.443946    3      1      
iter:   5  17:59:16  -5.08  -4.29  -609.443539    3      1      
iter:   6  18:01:22  -5.76  -4.41  -609.445675    3      1      
iter:   7  18:03:26  -5.67  -4.42  -609.443991    3      1      
iter:   8  18:05:31  -6.14  -4.70  -609.444248    2      1      
iter:   9  18:07:37  -6.12  -4.72  -609.444117    2      1      
iter:  10  18:09:42  -6.39  -4.88  -609.444225    2      1      
iter:  11  18:11:48  -6.83  -4.88  -609.444190    2      1      
iter:  12  18:13:54  -7.03  -4.94  -609.444162    2      1      
iter:  13  18:16:00  -7.22  -5.24  -609.444230    2      1      
iter:  14  18:18:06  -7.26  -5.27  -609.444135    2      1      
iter:  15  18:20:11  -7.68  -5.46  -609.444209    2      1      

Converged after 15 iterations.

Dipole moment: (-53.284130, -25.208106, 1.233742) |e|*Ang

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

Kinetic:       +665.993052
Potential:     -812.607176
External:        +0.000000
XC:            -493.687937
Entropy (-ST):   -0.381196
Local:          +31.048451
--------------------------
Free energy:   -609.634807
Extrapolated:  -609.444209

Fermi level: -5.49616

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80070    0.21213
  0   296     -5.59798    0.16325
  0   297     -5.53643    0.13318
  0   298     -5.29213    0.02556

  1   295     -5.83510    0.42994
  1   296     -5.59451    0.32347
  1   297     -5.53414    0.26393
  1   298     -5.31881    0.06449



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16785
  1 Ti    0.00000   -0.04555   -3.45949
  2 Ti    0.00000   -0.00316    3.06919
  3 O    -2.45888    0.00266   -0.96851
  4 O     2.45888    0.00266   -0.96851
  5 O     0.00000   -0.00186    1.25291
  6 O    -0.00000    0.00666   -1.59232
  7 Ti    0.00000   -0.01044    1.96646
  8 Ti   -0.00000    0.02012   -1.11192
  9 O    -0.76703    0.06674    0.09415
 10 O     0.76703    0.06674    0.09415
 11 O     0.00000   -0.00996   -0.88779
 12 O    -0.00000    0.03617    0.12594
 13 Ti   -0.00000    0.49640    0.02534
 14 Ti    0.00000   -0.04043   -0.53732
 15 O    -0.14221   -0.07400    0.07890
 16 O     0.14221   -0.07400    0.07890
 17 O    -0.00000    0.20637   -1.15362
 18 O    -0.00000    0.15309    0.66722
 19 Ti   -0.00000    0.39612   -0.81419
 20 Ir    0.00000   -1.31829    1.11676
 21 O     0.27316   -0.98106   -0.02945
 22 O    -0.27316   -0.98106   -0.02945
 23 O    -0.00000    0.32088    0.25594
 24 O     0.00000   -0.00945    2.15873
 25 Ti   -0.00000    0.02003   -3.47170
 26 Ti   -0.00000    0.00388    3.06844
 27 O    -2.45612   -0.00087   -0.96684
 28 O     2.45612   -0.00087   -0.96684
 29 O     0.00000   -0.01510    1.16982
 30 O     0.00000   -0.00924   -1.59335
 31 Ti   -0.00000    0.02552    1.98965
 32 Ti   -0.00000    0.10006   -1.34032
 33 O    -0.82437   -0.04003    0.13765
 34 O     0.82437   -0.04003    0.13765
 35 O     0.00000   -0.01506   -0.86295
 36 O    -0.00000    0.07411    0.24972
 37 Ti    0.00000   -0.64819    0.01763
 38 Ti    0.00000   -0.10235   -0.62895
 39 O    -0.14870    0.09300    0.06125
 40 O     0.14870    0.09300    0.06125
 41 O    -0.00000    0.20071    0.63955
 42 O    -0.00000    0.24688    0.76138
 43 Ti    0.00000   -0.81135   -0.99153
 44 Ti    0.00000   -0.88468   -3.34712
 45 O    -0.40749    2.35480    0.84444
 46 O     0.40749    2.35480    0.84444
 47 O    -0.00000    0.28388    0.93559
 48 O    -0.00000    0.00365    2.15392
 49 Ti   -0.00000    0.02616   -3.42835
 50 Ti    0.00000   -0.00034    3.07142
 51 O    -2.45995   -0.00190   -0.96845
 52 O     2.45995   -0.00190   -0.96845
 53 O    -0.00000    0.01489    1.09715
 54 O    -0.00000    0.00406   -1.59291
 55 Ti    0.00000   -0.01187    1.98952
 56 Ti    0.00000   -0.13037   -1.19691
 57 O    -0.78804   -0.04117    0.09423
 58 O     0.78804   -0.04117    0.09423
 59 O    -0.00000    0.04190   -0.86362
 60 O     0.00000   -0.10295    0.21494
 61 Ti   -0.00000    0.01599   -0.57961
 62 Ti   -0.00000    0.18417   -0.53363
 63 O     0.00632   -0.03131    0.10749
 64 O    -0.00632   -0.03131    0.10749
 65 O     0.00000   -0.26379    0.70732
 66 O     0.00000   -0.30953    0.56748
 67 Ti   -0.00000    0.48261   -0.99933
 68 Ti   -0.00000    2.81971   -1.22403
 69 O    -0.56724   -1.70157    1.08238
 70 O     0.56724   -1.70157    1.08238
 71 O     0.00000   -0.77252    0.39731
 72 N    -0.00000    0.00381    0.01007
 73 N     0.00000   -0.07194   -0.09688
 74 O     0.00000   -0.10348    0.14765

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.896045   24.550055    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.479893   23.490452    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.336313   25.654694    ( 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  18:49:38  -3.76   +inf  -609.430421    3      1      
iter:   2  18:51:43  -4.34  -3.46  -609.458241    3      1      
iter:   3  18:53:48  -4.89  -3.62  -609.447560    3      1      
iter:   4  18:55:53  -4.90  -3.88  -609.444938    3      1      
iter:   5  18:57:58  -4.71  -4.10  -609.443396    3      1      
iter:   6  19:00:04  -5.29  -4.19  -609.448607    3      1      
iter:   7  19:02:10  -5.26  -4.13  -609.444074    3      1      
iter:   8  19:04:15  -5.85  -4.47  -609.445134    2      1      
iter:   9  19:06:20  -5.81  -4.56  -609.444923    3      1      
iter:  10  19:08:26  -6.07  -4.73  -609.445125    2      1      
iter:  11  19:10:31  -6.48  -4.72  -609.445037    2      1      
iter:  12  19:12:35  -6.62  -4.77  -609.445049    2      1      
iter:  13  19:14:37  -6.87  -5.11  -609.445071    2      1      
iter:  14  19:16:39  -6.97  -5.20  -609.445033    2      1      
iter:  15  19:18:41  -7.40  -5.26  -609.445065    2      1      

Converged after 15 iterations.

Dipole moment: (-53.284117, -25.206988, 1.231873) |e|*Ang

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

Kinetic:       +665.641020
Potential:     -812.337119
External:        +0.000000
XC:            -493.606574
Entropy (-ST):   -0.381121
Local:          +31.048168
--------------------------
Free energy:   -609.635626
Extrapolated:  -609.445065

Fermi level: -5.49791

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80241    0.21213
  0   296     -5.59974    0.16325
  0   297     -5.53828    0.13324
  0   298     -5.29371    0.02552

  1   295     -5.83680    0.42994
  1   296     -5.59628    0.32348
  1   297     -5.53599    0.26403
  1   298     -5.32035    0.06438



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16776
  1 Ti    0.00000   -0.04557   -3.45967
  2 Ti    0.00000   -0.00316    3.06918
  3 O    -2.45897    0.00266   -0.96845
  4 O     2.45897    0.00266   -0.96845
  5 O     0.00000   -0.00186    1.25311
  6 O    -0.00000    0.00666   -1.59235
  7 Ti    0.00000   -0.01047    1.96664
  8 Ti   -0.00000    0.02012   -1.11177
  9 O    -0.76703    0.06673    0.09427
 10 O     0.76703    0.06673    0.09427
 11 O     0.00000   -0.00996   -0.88781
 12 O    -0.00000    0.03622    0.12628
 13 Ti   -0.00000    0.49576    0.02509
 14 Ti    0.00000   -0.04048   -0.53718
 15 O    -0.14211   -0.07398    0.07885
 16 O     0.14211   -0.07398    0.07885
 17 O    -0.00000    0.20645   -1.15200
 18 O    -0.00000    0.15303    0.66676
 19 Ti   -0.00000    0.39673   -0.81336
 20 Ir    0.00000   -1.31671    1.11652
 21 O     0.27293   -0.98073   -0.02939
 22 O    -0.27293   -0.98073   -0.02939
 23 O    -0.00000    0.32084    0.25458
 24 O     0.00000   -0.00946    2.15864
 25 Ti   -0.00000    0.02004   -3.47189
 26 Ti   -0.00000    0.00388    3.06844
 27 O    -2.45621   -0.00087   -0.96678
 28 O     2.45621   -0.00087   -0.96678
 29 O     0.00000   -0.01511    1.17004
 30 O     0.00000   -0.00924   -1.59338
 31 Ti   -0.00000    0.02555    1.98982
 32 Ti   -0.00000    0.10007   -1.34011
 33 O    -0.82436   -0.04002    0.13777
 34 O     0.82436   -0.04002    0.13777
 35 O     0.00000   -0.01505   -0.86297
 36 O    -0.00000    0.07403    0.24987
 37 Ti    0.00000   -0.64771    0.01703
 38 Ti    0.00000   -0.10235   -0.62892
 39 O    -0.14858    0.09298    0.06116
 40 O     0.14858    0.09298    0.06116
 41 O    -0.00000    0.20061    0.63948
 42 O    -0.00000    0.24690    0.76093
 43 Ti    0.00000   -0.81187   -0.99047
 44 Ti    0.00000   -0.88589   -3.34653
 45 O    -0.40810    2.35404    0.84436
 46 O     0.40810    2.35404    0.84436
 47 O    -0.00000    0.28427    0.93484
 48 O    -0.00000    0.00365    2.15383
 49 Ti   -0.00000    0.02617   -3.42851
 50 Ti    0.00000   -0.00034    3.07142
 51 O    -2.46005   -0.00190   -0.96839
 52 O     2.46005   -0.00190   -0.96839
 53 O    -0.00000    0.01489    1.09735
 54 O    -0.00000    0.00405   -1.59295
 55 Ti    0.00000   -0.01187    1.98971
 56 Ti    0.00000   -0.13038   -1.19671
 57 O    -0.78803   -0.04117    0.09435
 58 O     0.78803   -0.04117    0.09435
 59 O    -0.00000    0.04189   -0.86364
 60 O     0.00000   -0.10285    0.21501
 61 Ti   -0.00000    0.01627   -0.57979
 62 Ti   -0.00000    0.18419   -0.53359
 63 O     0.00637   -0.03132    0.10738
 64 O    -0.00637   -0.03132    0.10738
 65 O     0.00000   -0.26375    0.70717
 66 O     0.00000   -0.30954    0.56706
 67 Ti   -0.00000    0.48249   -0.99874
 68 Ti   -0.00000    2.81958   -1.22399
 69 O    -0.56735   -1.70167    1.08214
 70 O     0.56735   -1.70167    1.08214
 71 O     0.00000   -0.77274    0.39668
 72 N     0.00000   -0.03456   -0.01081
 73 N     0.00000   -0.00569    0.05195
 74 O     0.00000   -0.14406    0.03904

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.896073   24.552499    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.479195   23.492565    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.333512   25.659467    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:05:59  -3.85   +inf  -609.435622    3      1      
iter:   2  20:08:04  -4.52  -3.64  -609.452990    3      1      
iter:   3  20:10:04  -4.98  -3.80  -609.446399    3      1      
iter:   4  20:12:05  -4.90  -4.06  -609.445188    3      1      
iter:   5  20:14:04  -4.96  -4.24  -609.445080    3      1      
iter:   6  20:16:04  -5.65  -4.39  -609.447071    3      1      
iter:   7  20:18:04  -5.63  -4.42  -609.445494    3      1      
iter:   8  20:20:05  -6.02  -4.66  -609.445748    2      1      
iter:   9  20:22:07  -6.04  -4.68  -609.445582    2      1      
iter:  10  20:24:08  -6.34  -4.85  -609.445702    2      1      
iter:  11  20:26:10  -6.76  -4.84  -609.445667    2      1      
iter:  12  20:28:12  -7.02  -4.91  -609.445637    2      1      
iter:  13  20:30:13  -7.15  -5.12  -609.445755    2      1      
iter:  14  20:32:15  -7.49  -5.26  -609.445597    2      1      

Converged after 14 iterations.

Dipole moment: (-53.284134, -25.206521, 1.230947) |e|*Ang

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

Kinetic:       +665.427915
Potential:     -812.175313
External:        +0.000000
XC:            -493.555583
Entropy (-ST):   -0.381245
Local:          +31.048008
--------------------------
Free energy:   -609.636220
Extrapolated:  -609.445597

Fermi level: -5.49899

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80326    0.21210
  0   296     -5.60080    0.16325
  0   297     -5.53944    0.13328
  0   298     -5.29480    0.02553

  1   295     -5.83766    0.42990
  1   296     -5.59733    0.32346
  1   297     -5.53714    0.26411
  1   298     -5.32141    0.06437



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16793
  1 Ti    0.00000   -0.04557   -3.45937
  2 Ti    0.00000   -0.00316    3.06923
  3 O    -2.45876    0.00266   -0.96839
  4 O     2.45876    0.00266   -0.96839
  5 O     0.00000   -0.00185    1.25311
  6 O    -0.00000    0.00666   -1.59223
  7 Ti    0.00000   -0.01043    1.96617
  8 Ti   -0.00000    0.02013   -1.11267
  9 O    -0.76711    0.06675    0.09414
 10 O     0.76711    0.06675    0.09414
 11 O     0.00000   -0.00997   -0.88780
 12 O    -0.00000    0.03621    0.12676
 13 Ti   -0.00000    0.49483    0.02440
 14 Ti    0.00000   -0.04046   -0.53715
 15 O    -0.14186   -0.07393    0.07881
 16 O     0.14186   -0.07393    0.07881
 17 O    -0.00000    0.20603   -1.14988
 18 O    -0.00000    0.15297    0.66627
 19 Ti   -0.00000    0.39664   -0.81328
 20 Ir    0.00000   -1.31459    1.11513
 21 O     0.27206   -0.97960   -0.02845
 22 O    -0.27206   -0.97960   -0.02845
 23 O    -0.00000    0.32069    0.25401
 24 O     0.00000   -0.00946    2.15878
 25 Ti   -0.00000    0.02004   -3.47159
 26 Ti   -0.00000    0.00388    3.06848
 27 O    -2.45600   -0.00087   -0.96673
 28 O     2.45600   -0.00087   -0.96673
 29 O     0.00000   -0.01511    1.16998
 30 O     0.00000   -0.00924   -1.59326
 31 Ti   -0.00000    0.02551    1.98935
 32 Ti   -0.00000    0.10004   -1.34096
 33 O    -0.82445   -0.04004    0.13763
 34 O     0.82445   -0.04004    0.13763
 35 O     0.00000   -0.01506   -0.86298
 36 O    -0.00000    0.07385    0.25017
 37 Ti    0.00000   -0.64661    0.01645
 38 Ti    0.00000   -0.10225   -0.62878
 39 O    -0.14832    0.09294    0.06116
 40 O     0.14832    0.09294    0.06116
 41 O    -0.00000    0.20043    0.63975
 42 O    -0.00000    0.24689    0.76063
 43 Ti    0.00000   -0.81189   -0.99032
 44 Ti    0.00000   -0.88672   -3.34630
 45 O    -0.40948    2.35257    0.84536
 46 O     0.40948    2.35257    0.84536
 47 O    -0.00000    0.28425    0.93469
 48 O    -0.00000    0.00366    2.15398
 49 Ti   -0.00000    0.02617   -3.42823
 50 Ti    0.00000   -0.00034    3.07145
 51 O    -2.45983   -0.00190   -0.96834
 52 O     2.45983   -0.00190   -0.96834
 53 O    -0.00000    0.01489    1.09729
 54 O    -0.00000    0.00406   -1.59282
 55 Ti    0.00000   -0.01188    1.98923
 56 Ti    0.00000   -0.13037   -1.19756
 57 O    -0.78813   -0.04117    0.09422
 58 O     0.78813   -0.04117    0.09422
 59 O    -0.00000    0.04191   -0.86365
 60 O     0.00000   -0.10258    0.21522
 61 Ti   -0.00000    0.01606   -0.57973
 62 Ti   -0.00000    0.18407   -0.53347
 63 O     0.00652   -0.03131    0.10738
 64 O    -0.00652   -0.03131    0.10738
 65 O     0.00000   -0.26364    0.70712
 66 O     0.00000   -0.30953    0.56674
 67 Ti   -0.00000    0.48252   -0.99884
 68 Ti   -0.00000    2.81924   -1.22398
 69 O    -0.56761   -1.70163    1.08183
 70 O     0.56761   -1.70163    1.08183
 71 O     0.00000   -0.77258    0.39657
 72 N     0.00000   -0.05172    0.01481
 73 N    -0.00000    0.02577    0.11690
 74 O     0.00000   -0.15128   -0.04878

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.895638   24.555060    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.478862   23.494620    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.330653   25.663828    ( 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  20:53:53  -3.93   +inf  -609.440329    3      1      
iter:   2  20:55:54  -4.70  -3.82  -609.449690    3      1      
iter:   3  20:57:55  -5.14  -3.98  -609.445942    3      1      
iter:   4  20:59:56  -4.94  -4.20  -609.445901    3      1      
iter:   5  21:01:58  -5.27  -4.36  -609.445971    2      1      
iter:   6  21:04:00  -5.87  -4.51  -609.446551    2      1      
iter:   7  21:06:00  -5.84  -4.64  -609.446108    3      1      
iter:   8  21:08:01  -6.14  -4.72  -609.446251    2      1      
iter:   9  21:10:01  -6.29  -4.77  -609.445989    2      1      
iter:  10  21:12:02  -6.60  -4.94  -609.446148    2      1      
iter:  11  21:14:02  -7.06  -4.96  -609.446156    2      1      
iter:  12  21:16:04  -7.32  -5.07  -609.446125    2      1      
iter:  13  21:18:05  -7.29  -5.18  -609.446175    2      1      
iter:  14  21:20:07  -7.60  -5.42  -609.446111    2      1      

Converged after 14 iterations.

Dipole moment: (-53.284130, -25.206035, 1.230053) |e|*Ang

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

Kinetic:       +665.267822
Potential:     -812.054422
External:        +0.000000
XC:            -493.517502
Entropy (-ST):   -0.381089
Local:          +31.048536
--------------------------
Free energy:   -609.636655
Extrapolated:  -609.446111

Fermi level: -5.49953

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80404    0.21213
  0   296     -5.60131    0.16323
  0   297     -5.53998    0.13328
  0   298     -5.29523    0.02550

  1   295     -5.83845    0.42994
  1   296     -5.59783    0.32342
  1   297     -5.53769    0.26412
  1   298     -5.32185    0.06431



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16812
  1 Ti    0.00000   -0.04559   -3.45954
  2 Ti    0.00000   -0.00316    3.06948
  3 O    -2.45888    0.00266   -0.96835
  4 O     2.45888    0.00266   -0.96835
  5 O     0.00000   -0.00185    1.25321
  6 O    -0.00000    0.00665   -1.59234
  7 Ti    0.00000   -0.01043    1.96636
  8 Ti   -0.00000    0.02013   -1.11260
  9 O    -0.76711    0.06677    0.09422
 10 O     0.76711    0.06677    0.09422
 11 O     0.00000   -0.00997   -0.88774
 12 O    -0.00000    0.03623    0.12728
 13 Ti   -0.00000    0.49414    0.02412
 14 Ti    0.00000   -0.04046   -0.53716
 15 O    -0.14175   -0.07386    0.07888
 16 O     0.14175   -0.07386    0.07888
 17 O    -0.00000    0.20539   -1.14757
 18 O    -0.00000    0.15293    0.66632
 19 Ti   -0.00000    0.39696   -0.81278
 20 Ir    0.00000   -1.31247    1.11129
 21 O     0.27141   -0.97852   -0.02742
 22 O    -0.27141   -0.97852   -0.02742
 23 O    -0.00000    0.32056    0.25338
 24 O     0.00000   -0.00946    2.15898
 25 Ti   -0.00000    0.02005   -3.47177
 26 Ti   -0.00000    0.00388    3.06873
 27 O    -2.45612   -0.00087   -0.96669
 28 O     2.45612   -0.00087   -0.96669
 29 O     0.00000   -0.01511    1.17008
 30 O     0.00000   -0.00924   -1.59336
 31 Ti   -0.00000    0.02552    1.98955
 32 Ti   -0.00000    0.10004   -1.34084
 33 O    -0.82445   -0.04005    0.13771
 34 O     0.82445   -0.04005    0.13771
 35 O     0.00000   -0.01507   -0.86292
 36 O    -0.00000    0.07370    0.25045
 37 Ti    0.00000   -0.64589    0.01593
 38 Ti    0.00000   -0.10222   -0.62880
 39 O    -0.14820    0.09287    0.06123
 40 O     0.14820    0.09287    0.06123
 41 O    -0.00000    0.20032    0.63993
 42 O    -0.00000    0.24688    0.76076
 43 Ti    0.00000   -0.81209   -0.98980
 44 Ti    0.00000   -0.88714   -3.34580
 45 O    -0.41029    2.35114    0.84605
 46 O     0.41029    2.35114    0.84605
 47 O    -0.00000    0.28439    0.93457
 48 O    -0.00000    0.00366    2.15417
 49 Ti   -0.00000    0.02617   -3.42840
 50 Ti    0.00000   -0.00034    3.07170
 51 O    -2.45995   -0.00190   -0.96830
 52 O     2.45995   -0.00190   -0.96830
 53 O    -0.00000    0.01490    1.09738
 54 O    -0.00000    0.00406   -1.59293
 55 Ti    0.00000   -0.01188    1.98942
 56 Ti    0.00000   -0.13037   -1.19745
 57 O    -0.78813   -0.04117    0.09429
 58 O     0.78813   -0.04117    0.09429
 59 O    -0.00000    0.04191   -0.86359
 60 O     0.00000   -0.10242    0.21541
 61 Ti   -0.00000    0.01611   -0.57971
 62 Ti   -0.00000    0.18403   -0.53351
 63 O     0.00656   -0.03130    0.10742
 64 O    -0.00656   -0.03130    0.10742
 65 O     0.00000   -0.26354    0.70734
 66 O     0.00000   -0.30949    0.56686
 67 Ti   -0.00000    0.48239   -0.99850
 68 Ti   -0.00000    2.81873   -1.22396
 69 O    -0.56773   -1.70157    1.08185
 70 O     0.56773   -1.70157    1.08185
 71 O     0.00000   -0.77259    0.39653
 72 N     0.00000   -0.06041    0.02753
 73 N    -0.00000    0.04693    0.16222
 74 O     0.00000   -0.14367   -0.11727

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.895144   24.557561    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.478571   23.496558    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.327841   25.668105    ( 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  21:45:26  -3.96   +inf  -609.438744    3      1      
iter:   2  21:47:32  -4.69  -3.77  -609.451222    3      1      
iter:   3  21:49:36  -5.16  -3.94  -609.446497    3      1      
iter:   4  21:51:41  -5.04  -4.19  -609.446076    3      1      
iter:   5  21:53:44  -5.19  -4.34  -609.446039    3      1      
iter:   6  21:55:47  -5.89  -4.51  -609.447153    3      1      
iter:   7  21:57:48  -5.83  -4.57  -609.446281    3      1      
iter:   8  21:59:49  -6.20  -4.74  -609.446429    2      1      
iter:   9  22:01:50  -6.28  -4.77  -609.446267    2      1      
iter:  10  22:03:50  -6.59  -4.94  -609.446382    2      1      
iter:  11  22:05:51  -7.00  -4.95  -609.446364    2      1      
iter:  12  22:07:50  -7.25  -5.04  -609.446327    2      1      
iter:  13  22:09:50  -7.33  -5.17  -609.446414    2      1      
iter:  14  22:11:51  -7.62  -5.37  -609.446317    2      1      

Converged after 14 iterations.

Dipole moment: (-53.284131, -25.205664, 1.229428) |e|*Ang

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

Kinetic:       +665.108250
Potential:     -811.934014
External:        +0.000000
XC:            -493.478208
Entropy (-ST):   -0.381102
Local:          +31.048207
--------------------------
Free energy:   -609.636868
Extrapolated:  -609.446317

Fermi level: -5.50016

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80464    0.21212
  0   296     -5.60193    0.16323
  0   297     -5.54066    0.13331
  0   298     -5.29581    0.02549

  1   295     -5.83904    0.42993
  1   296     -5.59842    0.32339
  1   297     -5.53837    0.26417
  1   298     -5.32245    0.06429



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16819
  1 Ti    0.00000   -0.04560   -3.45966
  2 Ti    0.00000   -0.00316    3.06925
  3 O    -2.45882    0.00266   -0.96831
  4 O     2.45882    0.00266   -0.96831
  5 O     0.00000   -0.00185    1.25342
  6 O    -0.00000    0.00665   -1.59217
  7 Ti    0.00000   -0.01044    1.96619
  8 Ti   -0.00000    0.02013   -1.11301
  9 O    -0.76715    0.06677    0.09428
 10 O     0.76715    0.06677    0.09428
 11 O     0.00000   -0.00997   -0.88766
 12 O    -0.00000    0.03623    0.12776
 13 Ti   -0.00000    0.49330    0.02363
 14 Ti    0.00000   -0.04047   -0.53709
 15 O    -0.14164   -0.07383    0.07888
 16 O     0.14164   -0.07383    0.07888
 17 O    -0.00000    0.20475   -1.14556
 18 O    -0.00000    0.15287    0.66599
 19 Ti   -0.00000    0.39731   -0.81224
 20 Ir    0.00000   -1.31016    1.10949
 21 O     0.27067   -0.97743   -0.02609
 22 O    -0.27067   -0.97743   -0.02609
 23 O    -0.00000    0.32051    0.25313
 24 O     0.00000   -0.00946    2.15905
 25 Ti   -0.00000    0.02006   -3.47189
 26 Ti   -0.00000    0.00388    3.06850
 27 O    -2.45605   -0.00087   -0.96665
 28 O     2.45605   -0.00087   -0.96665
 29 O     0.00000   -0.01512    1.17026
 30 O     0.00000   -0.00924   -1.59320
 31 Ti   -0.00000    0.02553    1.98937
 32 Ti   -0.00000    0.10004   -1.34119
 33 O    -0.82448   -0.04005    0.13777
 34 O     0.82448   -0.04005    0.13777
 35 O     0.00000   -0.01507   -0.86286
 36 O    -0.00000    0.07353    0.25072
 37 Ti    0.00000   -0.64499    0.01537
 38 Ti    0.00000   -0.10214   -0.62873
 39 O    -0.14809    0.09283    0.06123
 40 O     0.14809    0.09283    0.06123
 41 O    -0.00000    0.20020    0.63979
 42 O    -0.00000    0.24689    0.76043
 43 Ti    0.00000   -0.81241   -0.98905
 44 Ti    0.00000   -0.88807   -3.34459
 45 O    -0.41126    2.34973    0.84729
 46 O     0.41126    2.34973    0.84729
 47 O    -0.00000    0.28443    0.93461
 48 O    -0.00000    0.00366    2.15424
 49 Ti   -0.00000    0.02617   -3.42851
 50 Ti    0.00000   -0.00034    3.07147
 51 O    -2.45989   -0.00190   -0.96827
 52 O     2.45989   -0.00190   -0.96827
 53 O    -0.00000    0.01490    1.09756
 54 O    -0.00000    0.00406   -1.59276
 55 Ti    0.00000   -0.01188    1.98926
 56 Ti    0.00000   -0.13037   -1.19779
 57 O    -0.78817   -0.04117    0.09436
 58 O     0.78817   -0.04117    0.09436
 59 O    -0.00000    0.04191   -0.86353
 60 O     0.00000   -0.10224    0.21562
 61 Ti   -0.00000    0.01612   -0.57970
 62 Ti   -0.00000    0.18396   -0.53345
 63 O     0.00658   -0.03130    0.10741
 64 O    -0.00658   -0.03130    0.10741
 65 O     0.00000   -0.26345    0.70718
 66 O     0.00000   -0.30948    0.56656
 67 Ti   -0.00000    0.48235   -0.99820
 68 Ti   -0.00000    2.81842   -1.22358
 69 O    -0.56782   -1.70145    1.08191
 70 O     0.56782   -1.70145    1.08191
 71 O     0.00000   -0.77258    0.39650
 72 N     0.00000   -0.07341    0.03526
 73 N    -0.00000    0.06758    0.20169
 74 O     0.00000   -0.14828   -0.18420

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.895102   24.556973    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.478459   23.496556    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.329230   25.666203    ( 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  22:40:11  -4.57   +inf  -609.454224    3      1      
iter:   2  22:42:17  -5.19  -3.88  -609.443921    3      1      
iter:   3  22:44:24  -5.66  -4.04  -609.446820    3      1      
iter:   4  22:46:29  -5.65  -4.29  -609.446559    3      1      
iter:   5  22:48:34  -5.51  -4.54  -609.446358    3      1      
iter:   6  22:50:40  -6.09  -4.66  -609.446774    2      1      
iter:   7  22:52:47  -6.17  -4.89  -609.446426    2      1      
iter:   8  22:54:53  -6.48  -4.91  -609.446471    2      1      
iter:   9  22:56:57  -6.64  -4.96  -609.446414    2      1      
iter:  10  22:59:02  -6.97  -5.09  -609.446412    2      1      
iter:  11  23:01:08  -7.36  -5.16  -609.446416    2      1      
iter:  12  23:03:12  -7.67  -5.24  -609.446396    2      1      

Converged after 12 iterations.

Dipole moment: (-53.284138, -25.205751, 1.229862) |e|*Ang

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

Kinetic:       +665.228114
Potential:     -812.024123
External:        +0.000000
XC:            -493.511307
Entropy (-ST):   -0.381105
Local:          +31.051472
--------------------------
Free energy:   -609.636948
Extrapolated:  -609.446396

Fermi level: -5.49959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80421    0.21214
  0   296     -5.60135    0.16322
  0   297     -5.54002    0.13327
  0   298     -5.29532    0.02551

  1   295     -5.83858    0.42995
  1   296     -5.59781    0.32335
  1   297     -5.53773    0.26409
  1   298     -5.32201    0.06437



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16762
  1 Ti    0.00000   -0.04561   -3.46138
  2 Ti    0.00000   -0.00315    3.06839
  3 O    -2.45899    0.00266   -0.96896
  4 O     2.45899    0.00266   -0.96896
  5 O     0.00000   -0.00185    1.25331
  6 O    -0.00000    0.00665   -1.59211
  7 Ti    0.00000   -0.01047    1.96609
  8 Ti   -0.00000    0.02012   -1.11309
  9 O    -0.76705    0.06677    0.09431
 10 O     0.76705    0.06677    0.09431
 11 O     0.00000   -0.00997   -0.88744
 12 O    -0.00000    0.03619    0.12785
 13 Ti   -0.00000    0.49330    0.02405
 14 Ti    0.00000   -0.04046   -0.53665
 15 O    -0.14186   -0.07385    0.07912
 16 O     0.14186   -0.07385    0.07912
 17 O    -0.00000    0.20464   -1.14579
 18 O    -0.00000    0.15287    0.66702
 19 Ti   -0.00000    0.39783   -0.81084
 20 Ir    0.00000   -1.31169    1.10830
 21 O     0.27091   -0.97715   -0.02477
 22 O    -0.27091   -0.97715   -0.02477
 23 O    -0.00000    0.32077    0.25408
 24 O     0.00000   -0.00946    2.15849
 25 Ti   -0.00000    0.02007   -3.47360
 26 Ti   -0.00000    0.00388    3.06765
 27 O    -2.45623   -0.00087   -0.96729
 28 O     2.45623   -0.00087   -0.96729
 29 O     0.00000   -0.01512    1.17015
 30 O     0.00000   -0.00924   -1.59312
 31 Ti   -0.00000    0.02555    1.98928
 32 Ti   -0.00000    0.10007   -1.34128
 33 O    -0.82438   -0.04005    0.13779
 34 O     0.82438   -0.04005    0.13779
 35 O     0.00000   -0.01506   -0.86264
 36 O    -0.00000    0.07355    0.25081
 37 Ti    0.00000   -0.64531    0.01576
 38 Ti    0.00000   -0.10217   -0.62838
 39 O    -0.14838    0.09284    0.06150
 40 O     0.14838    0.09284    0.06150
 41 O    -0.00000    0.20039    0.63961
 42 O    -0.00000    0.24685    0.76117
 43 Ti    0.00000   -0.81294   -0.98749
 44 Ti    0.00000   -0.88696   -3.34605
 45 O    -0.41115    2.34886    0.85009
 46 O     0.41115    2.34886    0.85009
 47 O    -0.00000    0.28414    0.93616
 48 O    -0.00000    0.00366    2.15368
 49 Ti   -0.00000    0.02617   -3.43022
 50 Ti    0.00000   -0.00034    3.07062
 51 O    -2.46007   -0.00190   -0.96890
 52 O     2.46007   -0.00190   -0.96890
 53 O    -0.00000    0.01491    1.09746
 54 O    -0.00000    0.00406   -1.59269
 55 Ti    0.00000   -0.01187    1.98918
 56 Ti    0.00000   -0.13039   -1.19791
 57 O    -0.78806   -0.04117    0.09438
 58 O     0.78806   -0.04117    0.09438
 59 O    -0.00000    0.04190   -0.86331
 60 O     0.00000   -0.10222    0.21579
 61 Ti   -0.00000    0.01616   -0.57931
 62 Ti   -0.00000    0.18400   -0.53305
 63 O     0.00638   -0.03132    0.10768
 64 O    -0.00638   -0.03132    0.10768
 65 O     0.00000   -0.26346    0.70740
 66 O     0.00000   -0.30949    0.56738
 67 Ti   -0.00000    0.48248   -0.99665
 68 Ti   -0.00000    2.81872   -1.22228
 69 O    -0.56744   -1.70097    1.08356
 70 O     0.56744   -1.70097    1.08356
 71 O     0.00000   -0.77266    0.39763
 72 N     0.00000   -0.06029    0.04641
 73 N    -0.00000    0.04405    0.15690
 74 O     0.00000   -0.13750   -0.13616

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.894948   24.556784    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.477539   23.498035    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.332189   25.662494    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:52:27  -3.89   +inf  -609.465570    3      1      
iter:   2  23:54:26  -4.53  -3.54  -609.443048    3      1      
iter:   3  23:56:25  -4.99  -3.71  -609.448175    3      1      
iter:   4  23:58:25  -5.02  -3.96  -609.446768    3      1      
iter:   5  00:00:25  -4.84  -4.18  -609.446197    3      1      
iter:   6  00:02:24  -5.30  -4.29  -609.447664    3      1      
iter:   7  00:04:24  -5.43  -4.45  -609.446346    3      1      
iter:   8  00:06:23  -5.78  -4.53  -609.446347    2      1      
iter:   9  00:08:22  -5.97  -4.57  -609.446319    2      1      
iter:  10  00:10:21  -6.19  -4.72  -609.446210    2      1      
iter:  11  00:12:19  -6.67  -4.76  -609.446359    2      1      
iter:  12  00:14:17  -6.83  -4.84  -609.446213    2      1      
iter:  13  00:16:16  -6.96  -5.00  -609.446360    2      1      
iter:  14  00:18:14  -7.13  -5.18  -609.446249    2      1      
iter:  15  00:20:11  -7.30  -5.30  -609.446295    2      1      
iter:  16  00:22:08  -7.59  -5.38  -609.446289    2      1      

Converged after 16 iterations.

Dipole moment: (-53.284165, -25.207980, 1.234039) |e|*Ang

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

Kinetic:       +665.599779
Potential:     -812.312652
External:        +0.000000
XC:            -493.594279
Entropy (-ST):   -0.381190
Local:          +31.051459
--------------------------
Free energy:   -609.636884
Extrapolated:  -609.446289

Fermi level: -5.49567

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80041    0.21215
  0   296     -5.59738    0.16320
  0   297     -5.53597    0.13320
  0   298     -5.29161    0.02556

  1   295     -5.83479    0.42997
  1   296     -5.59380    0.32328
  1   297     -5.53370    0.26398
  1   298     -5.31839    0.06453



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16776
  1 Ti    0.00000   -0.04561   -3.46111
  2 Ti    0.00000   -0.00315    3.06853
  3 O    -2.45880    0.00266   -0.96879
  4 O     2.45880    0.00266   -0.96879
  5 O     0.00000   -0.00185    1.25316
  6 O    -0.00000    0.00665   -1.59198
  7 Ti    0.00000   -0.01045    1.96569
  8 Ti   -0.00000    0.02012   -1.11374
  9 O    -0.76713    0.06678    0.09427
 10 O     0.76713    0.06678    0.09427
 11 O     0.00000   -0.00998   -0.88724
 12 O    -0.00000    0.03611    0.12826
 13 Ti   -0.00000    0.49259    0.02338
 14 Ti    0.00000   -0.04034   -0.53715
 15 O    -0.14174   -0.07380    0.07916
 16 O     0.14174   -0.07380    0.07916
 17 O    -0.00000    0.20461   -1.14651
 18 O    -0.00000    0.15292    0.66736
 19 Ti   -0.00000    0.39736   -0.81122
 20 Ir    0.00000   -1.31394    1.10584
 21 O     0.27004   -0.97562   -0.02352
 22 O    -0.27004   -0.97562   -0.02352
 23 O    -0.00000    0.32090    0.25637
 24 O     0.00000   -0.00946    2.15864
 25 Ti   -0.00000    0.02007   -3.47333
 26 Ti   -0.00000    0.00388    3.06778
 27 O    -2.45604   -0.00087   -0.96712
 28 O     2.45604   -0.00087   -0.96712
 29 O     0.00000   -0.01513    1.16995
 30 O     0.00000   -0.00925   -1.59299
 31 Ti   -0.00000    0.02553    1.98887
 32 Ti   -0.00000    0.10006   -1.34183
 33 O    -0.82445   -0.04008    0.13774
 34 O     0.82445   -0.04008    0.13774
 35 O     0.00000   -0.01507   -0.86248
 36 O    -0.00000    0.07345    0.25096
 37 Ti    0.00000   -0.64433    0.01561
 38 Ti    0.00000   -0.10201   -0.62866
 39 O    -0.14833    0.09275    0.06156
 40 O     0.14833    0.09275    0.06156
 41 O    -0.00000    0.20025    0.63981
 42 O    -0.00000    0.24684    0.76162
 43 Ti    0.00000   -0.81251   -0.98782
 44 Ti    0.00000   -0.88622   -3.34293
 45 O    -0.41236    2.34679    0.85308
 46 O     0.41236    2.34679    0.85308
 47 O    -0.00000    0.28341    0.93775
 48 O    -0.00000    0.00366    2.15382
 49 Ti   -0.00000    0.02617   -3.42995
 50 Ti    0.00000   -0.00034    3.07075
 51 O    -2.45988   -0.00190   -0.96874
 52 O     2.45988   -0.00190   -0.96874
 53 O    -0.00000    0.01491    1.09729
 54 O    -0.00000    0.00408   -1.59256
 55 Ti    0.00000   -0.01187    1.98878
 56 Ti    0.00000   -0.13038   -1.19850
 57 O    -0.78814   -0.04116    0.09433
 58 O     0.78814   -0.04116    0.09433
 59 O    -0.00000    0.04192   -0.86312
 60 O     0.00000   -0.10202    0.21606
 61 Ti   -0.00000    0.01570   -0.57906
 62 Ti   -0.00000    0.18375   -0.53336
 63 O     0.00635   -0.03129    0.10774
 64 O    -0.00635   -0.03129    0.10774
 65 O     0.00000   -0.26329    0.70749
 66 O     0.00000   -0.30947    0.56771
 67 Ti   -0.00000    0.48262   -0.99723
 68 Ti   -0.00000    2.81811   -1.22160
 69 O    -0.56734   -1.70064    1.08388
 70 O     0.56734   -1.70064    1.08388
 71 O     0.00000   -0.77215    0.39889
 72 N     0.00000   -0.06023    0.02089
 73 N     0.00000   -0.01471    0.01345
 74 O     0.00000   -0.10429    0.03652

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.894423   24.558227    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.476847   23.499522    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.332271   25.663600    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:57:56  -4.81   +inf  -609.444762    3      1      
iter:   2  00:59:54  -5.60  -4.41  -609.447303    2      1      
iter:   3  01:01:50  -6.15  -4.55  -609.446301    2      1      
iter:   4  01:03:46  -6.01  -4.81  -609.446188    3      1      
iter:   5  01:05:39  -6.44  -4.99  -609.446387    2      1      
iter:   6  01:07:33  -7.05  -5.10  -609.446402    2      1      
iter:   7  01:09:29  -6.91  -5.25  -609.446384    2      1      
iter:   8  01:11:24  -7.24  -5.31  -609.446420    2      1      
iter:   9  01:13:17  -7.68  -5.42  -609.446356    2      1      

Converged after 9 iterations.

Dipole moment: (-53.284146, -25.208400, 1.234367) |e|*Ang

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

Kinetic:       +665.620103
Potential:     -812.334831
External:        +0.000000
XC:            -493.591300
Entropy (-ST):   -0.381273
Local:          +31.050308
--------------------------
Free energy:   -609.636993
Extrapolated:  -609.446356

Fermi level: -5.49530

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80014    0.21216
  0   296     -5.59698    0.16319
  0   297     -5.53553    0.13317
  0   298     -5.29135    0.02558

  1   295     -5.83449    0.42998
  1   296     -5.59334    0.32320
  1   297     -5.53326    0.26391
  1   298     -5.31823    0.06465



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16786
  1 Ti    0.00000   -0.04563   -3.46118
  2 Ti    0.00000   -0.00315    3.06854
  3 O    -2.45891    0.00266   -0.96868
  4 O     2.45891    0.00266   -0.96868
  5 O     0.00000   -0.00185    1.25335
  6 O    -0.00000    0.00665   -1.59197
  7 Ti    0.00000   -0.01047    1.96577
  8 Ti   -0.00000    0.02013   -1.11366
  9 O    -0.76713    0.06678    0.09433
 10 O     0.76713    0.06678    0.09433
 11 O     0.00000   -0.00997   -0.88727
 12 O    -0.00000    0.03616    0.12847
 13 Ti   -0.00000    0.49218    0.02306
 14 Ti    0.00000   -0.04042   -0.53750
 15 O    -0.14164   -0.07374    0.07912
 16 O     0.14164   -0.07374    0.07912
 17 O    -0.00000    0.20482   -1.14484
 18 O    -0.00000    0.15289    0.66714
 19 Ti   -0.00000    0.39760   -0.81154
 20 Ir    0.00000   -1.31387    1.10324
 21 O     0.26919   -0.97426   -0.02319
 22 O    -0.26919   -0.97426   -0.02319
 23 O    -0.00000    0.32104    0.25574
 24 O     0.00000   -0.00946    2.15872
 25 Ti   -0.00000    0.02009   -3.47340
 26 Ti   -0.00000    0.00388    3.06779
 27 O    -2.45615   -0.00087   -0.96701
 28 O     2.45615   -0.00087   -0.96701
 29 O     0.00000   -0.01513    1.17014
 30 O     0.00000   -0.00925   -1.59298
 31 Ti   -0.00000    0.02555    1.98894
 32 Ti   -0.00000    0.10005   -1.34170
 33 O    -0.82445   -0.04007    0.13780
 34 O     0.82445   -0.04007    0.13780
 35 O     0.00000   -0.01508   -0.86249
 36 O    -0.00000    0.07333    0.25097
 37 Ti    0.00000   -0.64375    0.01502
 38 Ti    0.00000   -0.10199   -0.62911
 39 O    -0.14819    0.09272    0.06148
 40 O     0.14819    0.09272    0.06148
 41 O    -0.00000    0.20010    0.63904
 42 O    -0.00000    0.24679    0.76137
 43 Ti    0.00000   -0.81285   -0.98764
 44 Ti    0.00000   -0.88779   -3.34109
 45 O    -0.41377    2.34498    0.85374
 46 O     0.41377    2.34498    0.85374
 47 O    -0.00000    0.28352    0.93692
 48 O    -0.00000    0.00366    2.15391
 49 Ti   -0.00000    0.02617   -3.43000
 50 Ti    0.00000   -0.00034    3.07076
 51 O    -2.45999   -0.00190   -0.96862
 52 O     2.45999   -0.00190   -0.96862
 53 O    -0.00000    0.01491    1.09747
 54 O    -0.00000    0.00407   -1.59255
 55 Ti    0.00000   -0.01188    1.98885
 56 Ti    0.00000   -0.13039   -1.19839
 57 O    -0.78814   -0.04116    0.09439
 58 O     0.78814   -0.04116    0.09439
 59 O    -0.00000    0.04192   -0.86316
 60 O     0.00000   -0.10195    0.21607
 61 Ti   -0.00000    0.01585   -0.57931
 62 Ti   -0.00000    0.18376   -0.53376
 63 O     0.00638   -0.03129    0.10764
 64 O    -0.00638   -0.03129    0.10764
 65 O     0.00000   -0.26317    0.70743
 66 O     0.00000   -0.30937    0.56750
 67 Ti   -0.00000    0.48267   -0.99770
 68 Ti   -0.00000    2.81777   -1.22207
 69 O    -0.56728   -1.70056    1.08295
 70 O     0.56728   -1.70056    1.08295
 71 O     0.00000   -0.77226    0.39814
 72 N     0.00000   -0.05869    0.00451
 73 N     0.00000   -0.01548    0.00797
 74 O     0.00000   -0.10241    0.04464

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.892367   24.564143    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.474559   23.505695    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.330805   25.669962    ( 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  01:34:22  -3.50   +inf  -609.441175    3      1      
iter:   2  01:36:19  -4.35  -3.73  -609.451129    3      1      
iter:   3  01:38:14  -4.82  -3.89  -609.445884    3      1      
iter:   4  01:40:08  -4.52  -4.08  -609.446590    3      1      
iter:   5  01:42:04  -5.11  -4.20  -609.446682    2      1      
iter:   6  01:44:00  -5.76  -4.39  -609.447227    3      1      
iter:   7  01:45:54  -5.51  -4.53  -609.446814    3      1      
iter:   8  01:47:48  -5.82  -4.61  -609.446963    2      1      
iter:   9  01:49:42  -6.21  -4.69  -609.446654    2      1      
iter:  10  01:51:36  -6.39  -4.85  -609.446873    2      1      
iter:  11  01:53:31  -6.79  -4.91  -609.446832    2      1      
iter:  12  01:55:25  -7.02  -5.00  -609.446805    2      1      
iter:  13  01:57:19  -7.18  -5.09  -609.446836    2      1      
iter:  14  01:59:13  -7.56  -5.24  -609.446784    2      1      

Converged after 14 iterations.

Dipole moment: (-53.284146, -25.209270, 1.234131) |e|*Ang

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

Kinetic:       +665.534132
Potential:     -812.277635
External:        +0.000000
XC:            -493.562834
Entropy (-ST):   -0.381325
Local:          +31.050215
--------------------------
Free energy:   -609.637447
Extrapolated:  -609.446784

Fermi level: -5.49532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.80031    0.21217
  0   296     -5.59700    0.16319
  0   297     -5.53550    0.13314
  0   298     -5.29134    0.02558

  1   295     -5.83465    0.43000
  1   296     -5.59321    0.32306
  1   297     -5.53325    0.26387
  1   298     -5.31847    0.06477



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16857
  1 Ti    0.00000   -0.04567   -3.46090
  2 Ti    0.00000   -0.00316    3.06905
  3 O    -2.45907    0.00267   -0.96805
  4 O     2.45907    0.00267   -0.96805
  5 O     0.00000   -0.00184    1.25446
  6 O    -0.00000    0.00665   -1.59156
  7 Ti    0.00000   -0.01050    1.96552
  8 Ti   -0.00000    0.02015   -1.11463
  9 O    -0.76720    0.06681    0.09456
 10 O     0.76720    0.06681    0.09456
 11 O     0.00000   -0.00998   -0.88704
 12 O    -0.00000    0.03618    0.12989
 13 Ti   -0.00000    0.48996    0.02155
 14 Ti    0.00000   -0.04042   -0.53814
 15 O    -0.14122   -0.07357    0.07907
 16 O     0.14122   -0.07357    0.07907
 17 O    -0.00000    0.20524   -1.14205
 18 O    -0.00000    0.15288    0.66610
 19 Ti   -0.00000    0.39755   -0.81181
 20 Ir    0.00000   -1.31463    1.09330
 21 O     0.26664   -0.97042   -0.02167
 22 O    -0.26664   -0.97042   -0.02167
 23 O    -0.00000    0.32056    0.25401
 24 O     0.00000   -0.00947    2.15939
 25 Ti   -0.00000    0.02013   -3.47312
 26 Ti   -0.00000    0.00389    3.06830
 27 O    -2.45630   -0.00087   -0.96638
 28 O     2.45630   -0.00087   -0.96638
 29 O     0.00000   -0.01514    1.17118
 30 O     0.00000   -0.00925   -1.59258
 31 Ti   -0.00000    0.02558    1.98870
 32 Ti   -0.00000    0.10005   -1.34240
 33 O    -0.82451   -0.04011    0.13803
 34 O     0.82451   -0.04011    0.13803
 35 O     0.00000   -0.01509   -0.86230
 36 O    -0.00000    0.07301    0.25146
 37 Ti    0.00000   -0.64100    0.01307
 38 Ti    0.00000   -0.10175   -0.62972
 39 O    -0.14777    0.09254    0.06141
 40 O     0.14777    0.09254    0.06141
 41 O    -0.00000    0.19961    0.63844
 42 O    -0.00000    0.24664    0.76070
 43 Ti    0.00000   -0.81289   -0.98795
 44 Ti    0.00000   -0.88898   -3.33802
 45 O    -0.41706    2.33994    0.85520
 46 O     0.41706    2.33994    0.85520
 47 O    -0.00000    0.28381    0.93532
 48 O    -0.00000    0.00367    2.15458
 49 Ti   -0.00000    0.02617   -3.42970
 50 Ti    0.00000   -0.00034    3.07127
 51 O    -2.46015   -0.00190   -0.96800
 52 O     2.46015   -0.00190   -0.96800
 53 O    -0.00000    0.01493    1.09851
 54 O    -0.00000    0.00407   -1.59214
 55 Ti    0.00000   -0.01188    1.98864
 56 Ti    0.00000   -0.13042   -1.19916
 57 O    -0.78822   -0.04114    0.09463
 58 O     0.78822   -0.04114    0.09463
 59 O    -0.00000    0.04194   -0.86296
 60 O     0.00000   -0.10148    0.21658
 61 Ti   -0.00000    0.01574   -0.57967
 62 Ti   -0.00000    0.18349   -0.53438
 63 O     0.00652   -0.03126    0.10743
 64 O    -0.00652   -0.03126    0.10743
 65 O     0.00000   -0.26283    0.70708
 66 O     0.00000   -0.30922    0.56671
 67 Ti   -0.00000    0.48256   -0.99851
 68 Ti   -0.00000    2.81621   -1.22264
 69 O    -0.56746   -1.70038    1.08154
 70 O     0.56746   -1.70038    1.08154
 71 O     0.00000   -0.77198    0.39722
 72 N    -0.00000    0.00943    0.06965
 73 N     0.00000   -0.00066   -0.05872
 74 O     0.00000   -0.09911   -0.03120

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.892452   24.564864    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.474087   23.506943    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.331746   25.669481    ( 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  02:22:37  -4.81   +inf  -609.452352    3      1      
iter:   2  02:24:30  -5.39  -4.02  -609.444520    3      1      
iter:   3  02:26:25  -5.90  -4.17  -609.446822    3      1      
iter:   4  02:28:19  -6.04  -4.47  -609.446788    3      1      
iter:   5  02:30:12  -5.86  -4.67  -609.446627    3      1      
iter:   6  02:32:06  -6.34  -4.80  -609.446867    2      1      
iter:   7  02:34:01  -6.45  -5.03  -609.446683    2      1      
iter:   8  02:35:55  -6.85  -5.05  -609.446732    2      1      
iter:   9  02:37:49  -7.04  -5.11  -609.446665    2      1      
iter:  10  02:39:44  -7.34  -5.24  -609.446675    2      1      
iter:  11  02:41:38  -7.69  -5.32  -609.446655    2      1      

Converged after 11 iterations.

Dipole moment: (-53.284132, -25.209592, 1.235711) |e|*Ang

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

Kinetic:       +665.650889
Potential:     -812.370537
External:        +0.000000
XC:            -493.589510
Entropy (-ST):   -0.381352
Local:          +31.053179
--------------------------
Free energy:   -609.637331
Extrapolated:  -609.446655

Fermi level: -5.49374

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79882    0.21218
  0   296     -5.59538    0.16317
  0   297     -5.53389    0.13312
  0   298     -5.28985    0.02559

  1   295     -5.83313    0.43001
  1   296     -5.59155    0.32299
  1   297     -5.53164    0.26383
  1   298     -5.31704    0.06485



Forces in eV/Ang:
  0 O    -0.00000    0.00519    2.16794
  1 Ti    0.00000   -0.04569   -3.46244
  2 Ti    0.00000   -0.00315    3.06798
  3 O    -2.45923    0.00267   -0.96886
  4 O     2.45923    0.00267   -0.96886
  5 O     0.00000   -0.00184    1.25430
  6 O    -0.00000    0.00665   -1.59143
  7 Ti    0.00000   -0.01049    1.96527
  8 Ti   -0.00000    0.02015   -1.11504
  9 O    -0.76710    0.06681    0.09455
 10 O     0.76710    0.06681    0.09455
 11 O     0.00000   -0.00997   -0.88675
 12 O    -0.00000    0.03614    0.13025
 13 Ti   -0.00000    0.48960    0.02178
 14 Ti    0.00000   -0.04041   -0.53766
 15 O    -0.14143   -0.07357    0.07936
 16 O     0.14143   -0.07357    0.07936
 17 O    -0.00000    0.20511   -1.13947
 18 O    -0.00000    0.15291    0.66731
 19 Ti   -0.00000    0.39792   -0.81086
 20 Ir    0.00000   -1.31594    1.08456
 21 O     0.26692   -0.97001   -0.02036
 22 O    -0.26692   -0.97001   -0.02036
 23 O    -0.00000    0.32087    0.25466
 24 O     0.00000   -0.00947    2.15877
 25 Ti   -0.00000    0.02013   -3.47467
 26 Ti   -0.00000    0.00389    3.06723
 27 O    -2.45646   -0.00087   -0.96719
 28 O     2.45646   -0.00087   -0.96719
 29 O     0.00000   -0.01514    1.17101
 30 O     0.00000   -0.00925   -1.59244
 31 Ti   -0.00000    0.02559    1.98845
 32 Ti   -0.00000    0.10005   -1.34281
 33 O    -0.82441   -0.04011    0.13801
 34 O     0.82441   -0.04011    0.13801
 35 O     0.00000   -0.01508   -0.86204
 36 O    -0.00000    0.07289    0.25176
 37 Ti    0.00000   -0.64081    0.01340
 38 Ti    0.00000   -0.10173   -0.62924
 39 O    -0.14804    0.09254    0.06172
 40 O     0.14804    0.09254    0.06172
 41 O    -0.00000    0.19976    0.63851
 42 O    -0.00000    0.24659    0.76159
 43 Ti    0.00000   -0.81337   -0.98715
 44 Ti    0.00000   -0.88679   -3.34115
 45 O    -0.41701    2.33886    0.85825
 46 O     0.41701    2.33886    0.85825
 47 O    -0.00000    0.28366    0.93682
 48 O    -0.00000    0.00367    2.15396
 49 Ti   -0.00000    0.02618   -3.43125
 50 Ti    0.00000   -0.00034    3.07020
 51 O    -2.46031   -0.00190   -0.96880
 52 O     2.46031   -0.00190   -0.96880
 53 O    -0.00000    0.01493    1.09836
 54 O    -0.00000    0.00407   -1.59201
 55 Ti    0.00000   -0.01188    1.98838
 56 Ti    0.00000   -0.13043   -1.19962
 57 O    -0.78812   -0.04114    0.09461
 58 O     0.78812   -0.04114    0.09461
 59 O    -0.00000    0.04194   -0.86269
 60 O     0.00000   -0.10126    0.21687
 61 Ti   -0.00000    0.01557   -0.57898
 62 Ti   -0.00000    0.18349   -0.53383
 63 O     0.00632   -0.03129    0.10781
 64 O    -0.00632   -0.03129    0.10781
 65 O     0.00000   -0.26288    0.70750
 66 O     0.00000   -0.30920    0.56772
 67 Ti   -0.00000    0.48268   -0.99728
 68 Ti   -0.00000    2.81603   -1.22166
 69 O    -0.56710   -1.69999    1.08308
 70 O     0.56710   -1.69999    1.08308
 71 O     0.00000   -0.77227    0.39820
 72 N     0.00000   -0.02029    0.05273
 73 N     0.00000   -0.02412   -0.06592
 74 O     0.00000   -0.08862    0.03315

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.891653   24.571459    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.471323   23.514750    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.333051   25.672876    ( 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  03:04:28  -3.50   +inf  -609.453114    2      1      
iter:   2  03:06:24  -4.31  -3.88  -609.444334    3      1      
iter:   3  03:08:17  -4.85  -4.02  -609.447043    3      1      
iter:   4  03:10:13  -4.86  -4.20  -609.446395    3      1      
iter:   5  03:12:08  -4.82  -4.30  -609.446204    3      1      
iter:   6  03:14:02  -5.74  -4.41  -609.446553    2      1      
iter:   7  03:15:55  -5.80  -4.59  -609.446308    2      1      
iter:   8  03:17:49  -5.84  -4.68  -609.446524    2      1      
iter:   9  03:19:43  -6.37  -4.78  -609.446231    2      1      
iter:  10  03:21:37  -6.58  -4.87  -609.446335    2      1      
iter:  11  03:23:32  -7.09  -4.97  -609.446345    2      1      
iter:  12  03:25:26  -7.24  -5.07  -609.446243    2      1      
iter:  13  03:27:21  -7.28  -5.20  -609.446309    2      1      
iter:  14  03:29:17  -7.65  -5.29  -609.446315    2      1      

Converged after 14 iterations.

Dipole moment: (-53.284137, -25.211963, 1.241611) |e|*Ang

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

Kinetic:       +665.871075
Potential:     -812.550242
External:        +0.000000
XC:            -493.629429
Entropy (-ST):   -0.381460
Local:          +31.053011
--------------------------
Free energy:   -609.637045
Extrapolated:  -609.446315

Fermi level: -5.48792

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79347    0.21223
  0   296     -5.58942    0.16311
  0   297     -5.52787    0.13301
  0   298     -5.28431    0.02566

  1   295     -5.82774    0.43007
  1   296     -5.58541    0.32270
  1   297     -5.52565    0.26365
  1   298     -5.31179    0.06517



Forces in eV/Ang:
  0 O    -0.00000    0.00520    2.16832
  1 Ti    0.00000   -0.04573   -3.46282
  2 Ti    0.00000   -0.00316    3.06765
  3 O    -2.45922    0.00267   -0.96865
  4 O     2.45922    0.00267   -0.96865
  5 O     0.00000   -0.00183    1.25488
  6 O    -0.00000    0.00665   -1.59083
  7 Ti    0.00000   -0.01054    1.96450
  8 Ti   -0.00000    0.02016   -1.11664
  9 O    -0.76722    0.06685    0.09471
 10 O     0.76722    0.06685    0.09471
 11 O     0.00000   -0.00998   -0.88624
 12 O    -0.00000    0.03605    0.13219
 13 Ti   -0.00000    0.48635    0.02001
 14 Ti    0.00000   -0.04029   -0.53804
 15 O    -0.14101   -0.07334    0.07956
 16 O     0.14101   -0.07334    0.07956
 17 O    -0.00000    0.20439   -1.13506
 18 O    -0.00000    0.15293    0.66708
 19 Ti   -0.00000    0.39838   -0.81018
 20 Ir    0.00000   -1.31628    1.07184
 21 O     0.26331   -0.96432   -0.01606
 22 O    -0.26331   -0.96432   -0.01606
 23 O    -0.00000    0.32068    0.25581
 24 O     0.00000   -0.00948    2.15916
 25 Ti   -0.00000    0.02018   -3.47505
 26 Ti   -0.00000    0.00389    3.06690
 27 O    -2.45646   -0.00087   -0.96698
 28 O     2.45646   -0.00087   -0.96698
 29 O     0.00000   -0.01516    1.17147
 30 O     0.00000   -0.00926   -1.59184
 31 Ti   -0.00000    0.02562    1.98769
 32 Ti   -0.00000    0.10008   -1.34401
 33 O    -0.82452   -0.04015    0.13815
 34 O     0.82452   -0.04015    0.13815
 35 O     0.00000   -0.01509   -0.86157
 36 O    -0.00000    0.07234    0.25257
 37 Ti    0.00000   -0.63690    0.01176
 38 Ti    0.00000   -0.10134   -0.62949
 39 O    -0.14772    0.09229    0.06197
 40 O     0.14772    0.09229    0.06197
 41 O    -0.00000    0.19912    0.63792
 42 O    -0.00000    0.24645    0.76165
 43 Ti    0.00000   -0.81391   -0.98657
 44 Ti    0.00000   -0.88782   -3.33560
 45 O    -0.42124    2.33133    0.86371
 46 O     0.42124    2.33133    0.86371
 47 O    -0.00000    0.28332    0.93812
 48 O    -0.00000    0.00368    2.15433
 49 Ti   -0.00000    0.02618   -3.43159
 50 Ti    0.00000   -0.00034    3.06988
 51 O    -2.46031   -0.00190   -0.96860
 52 O     2.46031   -0.00190   -0.96860
 53 O    -0.00000    0.01496    1.09884
 54 O    -0.00000    0.00408   -1.59140
 55 Ti    0.00000   -0.01187    1.98769
 56 Ti    0.00000   -0.13048   -1.20091
 57 O    -0.78824   -0.04112    0.09478
 58 O     0.78824   -0.04112    0.09478
 59 O    -0.00000    0.04196   -0.86222
 60 O     0.00000   -0.10055    0.21778
 61 Ti   -0.00000    0.01514   -0.57854
 62 Ti   -0.00000    0.18295   -0.53418
 63 O     0.00624   -0.03125    0.10792
 64 O    -0.00624   -0.03125    0.10792
 65 O     0.00000   -0.26224    0.70726
 66 O     0.00000   -0.30907    0.56765
 67 Ti   -0.00000    0.48282   -0.99765
 68 Ti   -0.00000    2.81459   -1.22022
 69 O    -0.56686   -1.69905    1.08317
 70 O     0.56686   -1.69905    1.08317
 71 O     0.00000   -0.77178    0.39928
 72 N     0.00000   -0.03373   -0.04917
 73 N     0.00000   -0.01488   -0.08910
 74 O     0.00000   -0.02453    0.19947

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.891996   24.573901    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.470286   23.517521    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.334150   25.675012    ( 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  03:47:55  -4.26   +inf  -609.443207    3      1      
iter:   2  03:49:50  -5.05  -4.08  -609.448012    3      1      
iter:   3  03:51:44  -5.55  -4.23  -609.446061    3      1      
iter:   4  03:53:38  -5.34  -4.43  -609.446249    3      1      
iter:   5  03:55:32  -5.76  -4.61  -609.446322    2      1      
iter:   6  03:57:26  -6.45  -4.76  -609.446416    2      1      
iter:   7  03:59:21  -6.38  -4.98  -609.446366    2      1      
iter:   8  04:01:16  -6.53  -4.99  -609.446467    2      1      
iter:   9  04:03:09  -6.97  -5.10  -609.446258    2      1      
iter:  10  04:05:04  -7.20  -5.23  -609.446384    2      1      
iter:  11  04:06:58  -7.68  -5.29  -609.446374    2      1      

Converged after 11 iterations.

Dipole moment: (-53.284142, -25.211900, 1.241817) |e|*Ang

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

Kinetic:       +665.838096
Potential:     -812.530621
External:        +0.000000
XC:            -493.614759
Entropy (-ST):   -0.381456
Local:          +31.051637
--------------------------
Free energy:   -609.637102
Extrapolated:  -609.446374

Fermi level: -5.48763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79333    0.21224
  0   296     -5.58911    0.16310
  0   297     -5.52754    0.13299
  0   298     -5.28405    0.02566

  1   295     -5.82759    0.43008
  1   296     -5.58504    0.32263
  1   297     -5.52533    0.26361
  1   298     -5.31161    0.06522



Forces in eV/Ang:
  0 O    -0.00000    0.00520    2.16865
  1 Ti    0.00000   -0.04575   -3.46288
  2 Ti    0.00000   -0.00316    3.06775
  3 O    -2.45926    0.00267   -0.96826
  4 O     2.45926    0.00267   -0.96826
  5 O     0.00000   -0.00182    1.25520
  6 O    -0.00000    0.00665   -1.59069
  7 Ti    0.00000   -0.01053    1.96440
  8 Ti   -0.00000    0.02017   -1.11694
  9 O    -0.76727    0.06687    0.09477
 10 O     0.76727    0.06687    0.09477
 11 O     0.00000   -0.00998   -0.88629
 12 O    -0.00000    0.03611    0.13262
 13 Ti   -0.00000    0.48550    0.01934
 14 Ti    0.00000   -0.04032   -0.53829
 15 O    -0.14073   -0.07327    0.07944
 16 O     0.14073   -0.07327    0.07944
 17 O    -0.00000    0.20437   -1.13410
 18 O    -0.00000    0.15284    0.66655
 19 Ti   -0.00000    0.39871   -0.80989
 20 Ir    0.00000   -1.31535    1.06799
 21 O     0.26193   -0.96212   -0.01528
 22 O    -0.26193   -0.96212   -0.01528
 23 O    -0.00000    0.32100    0.25515
 24 O     0.00000   -0.00948    2.15947
 25 Ti   -0.00000    0.02020   -3.47511
 26 Ti   -0.00000    0.00389    3.06699
 27 O    -2.45650   -0.00087   -0.96660
 28 O     2.45650   -0.00087   -0.96660
 29 O     0.00000   -0.01516    1.17177
 30 O     0.00000   -0.00925   -1.59170
 31 Ti   -0.00000    0.02563    1.98759
 32 Ti   -0.00000    0.10004   -1.34426
 33 O    -0.82456   -0.04016    0.13821
 34 O     0.82456   -0.04016    0.13821
 35 O     0.00000   -0.01511   -0.86165
 36 O    -0.00000    0.07213    0.25269
 37 Ti    0.00000   -0.63584    0.01105
 38 Ti    0.00000   -0.10127   -0.62970
 39 O    -0.14741    0.09224    0.06181
 40 O     0.14741    0.09224    0.06181
 41 O    -0.00000    0.19891    0.63761
 42 O    -0.00000    0.24644    0.76117
 43 Ti    0.00000   -0.81432   -0.98571
 44 Ti    0.00000   -0.88955   -3.33232
 45 O    -0.42363    2.32873    0.86555
 46 O     0.42363    2.32873    0.86555
 47 O    -0.00000    0.28313    0.93743
 48 O    -0.00000    0.00368    2.15465
 49 Ti   -0.00000    0.02618   -3.43163
 50 Ti    0.00000   -0.00034    3.06996
 51 O    -2.46035   -0.00190   -0.96821
 52 O     2.46035   -0.00190   -0.96821
 53 O    -0.00000    0.01496    1.09913
 54 O    -0.00000    0.00408   -1.59127
 55 Ti    0.00000   -0.01189    1.98756
 56 Ti    0.00000   -0.13046   -1.20119
 57 O    -0.78829   -0.04112    0.09482
 58 O     0.78829   -0.04112    0.09482
 59 O    -0.00000    0.04197   -0.86230
 60 O     0.00000   -0.10035    0.21786
 61 Ti   -0.00000    0.01511   -0.57851
 62 Ti   -0.00000    0.18286   -0.53434
 63 O     0.00641   -0.03125    0.10778
 64 O    -0.00641   -0.03125    0.10778
 65 O     0.00000   -0.26211    0.70715
 66 O     0.00000   -0.30900    0.56717
 67 Ti   -0.00000    0.48290   -0.99803
 68 Ti   -0.00000    2.81380   -1.22015
 69 O    -0.56708   -1.69915    1.08195
 70 O     0.56708   -1.69915    1.08195
 71 O     0.00000   -0.77178    0.39863
 72 N     0.00000   -0.05922   -0.06664
 73 N     0.00000   -0.00053   -0.05795
 74 O     0.00000   -0.02424    0.19909

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.892781   24.577454    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.469467   23.521506    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.335839   25.679184    ( 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  04:26:36  -3.84   +inf  -609.439600    3      1      
iter:   2  04:28:33  -4.60  -3.70  -609.451879    3      1      
iter:   3  04:30:30  -5.06  -3.86  -609.446485    3      1      
iter:   4  04:32:26  -4.75  -4.09  -609.446027    3      1      
iter:   5  04:34:23  -5.11  -4.26  -609.446464    2      1      
iter:   6  04:36:19  -5.86  -4.44  -609.447191    3      1      
iter:   7  04:38:16  -5.78  -4.62  -609.446682    3      1      
iter:   8  04:40:13  -6.03  -4.69  -609.446832    2      1      
iter:   9  04:42:12  -6.25  -4.72  -609.446599    2      1      
iter:  10  04:44:10  -6.52  -4.86  -609.446722    2      1      
iter:  11  04:46:06  -6.94  -4.91  -609.446753    2      1      
iter:  12  04:47:55  -7.18  -5.01  -609.446683    2      1      
iter:  13  04:49:46  -7.24  -5.09  -609.446770    2      1      
iter:  14  04:51:42  -7.40  -5.34  -609.446708    2      1      

Converged after 14 iterations.

Dipole moment: (-53.284125, -25.211332, 1.240979) |e|*Ang

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

Kinetic:       +665.716620
Potential:     -812.444814
External:        +0.000000
XC:            -493.579304
Entropy (-ST):   -0.381438
Local:          +31.051509
--------------------------
Free energy:   -609.637427
Extrapolated:  -609.446708

Fermi level: -5.48813

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79397    0.21225
  0   296     -5.58958    0.16309
  0   297     -5.52802    0.13298
  0   298     -5.28452    0.02566

  1   295     -5.82826    0.43011
  1   296     -5.58546    0.32257
  1   297     -5.52581    0.26360
  1   298     -5.31217    0.06526



Forces in eV/Ang:
  0 O    -0.00000    0.00520    2.16933
  1 Ti    0.00000   -0.04578   -3.46179
  2 Ti    0.00000   -0.00316    3.06886
  3 O    -2.45945    0.00267   -0.96782
  4 O     2.45945    0.00267   -0.96782
  5 O     0.00000   -0.00182    1.25589
  6 O    -0.00000    0.00665   -1.59072
  7 Ti    0.00000   -0.01052    1.96469
  8 Ti   -0.00000    0.02019   -1.11716
  9 O    -0.76730    0.06689    0.09495
 10 O     0.76730    0.06689    0.09495
 11 O     0.00000   -0.00999   -0.88616
 12 O    -0.00000    0.03611    0.13351
 13 Ti   -0.00000    0.48434    0.01836
 14 Ti    0.00000   -0.04035   -0.53898
 15 O    -0.14049   -0.07313    0.07939
 16 O     0.14049   -0.07313    0.07939
 17 O    -0.00000    0.20475   -1.13052
 18 O    -0.00000    0.15292    0.66598
 19 Ti   -0.00000    0.39827   -0.81137
 20 Ir    0.00000   -1.31589    1.05339
 21 O     0.26068   -0.96015   -0.01542
 22 O    -0.26068   -0.96015   -0.01542
 23 O    -0.00000    0.32065    0.25269
 24 O     0.00000   -0.00948    2.16014
 25 Ti   -0.00000    0.02022   -3.47402
 26 Ti   -0.00000    0.00389    3.06811
 27 O    -2.45669   -0.00087   -0.96615
 28 O     2.45669   -0.00087   -0.96615
 29 O     0.00000   -0.01516    1.17243
 30 O     0.00000   -0.00925   -1.59175
 31 Ti   -0.00000    0.02562    1.98788
 32 Ti   -0.00000    0.10003   -1.34431
 33 O    -0.82459   -0.04018    0.13839
 34 O     0.82459   -0.04018    0.13839
 35 O     0.00000   -0.01512   -0.86153
 36 O    -0.00000    0.07195    0.25305
 37 Ti    0.00000   -0.63451    0.00966
 38 Ti    0.00000   -0.10113   -0.63038
 39 O    -0.14715    0.09210    0.06173
 40 O     0.14715    0.09210    0.06173
 41 O    -0.00000    0.19864    0.63745
 42 O    -0.00000    0.24632    0.76093
 43 Ti    0.00000   -0.81395   -0.98770
 44 Ti    0.00000   -0.88824   -3.33505
 45 O    -0.42491    2.32667    0.86461
 46 O     0.42491    2.32667    0.86461
 47 O    -0.00000    0.28356    0.93563
 48 O    -0.00000    0.00368    2.15532
 49 Ti   -0.00000    0.02619   -3.43055
 50 Ti    0.00000   -0.00035    3.07108
 51 O    -2.46054   -0.00190   -0.96777
 52 O     2.46054   -0.00190   -0.96777
 53 O    -0.00000    0.01497    1.09977
 54 O    -0.00000    0.00408   -1.59130
 55 Ti    0.00000   -0.01189    1.98785
 56 Ti    0.00000   -0.13047   -1.20130
 57 O    -0.78832   -0.04112    0.09502
 58 O     0.78832   -0.04112    0.09502
 59 O    -0.00000    0.04199   -0.86218
 60 O     0.00000   -0.10002    0.21813
 61 Ti   -0.00000    0.01508   -0.57911
 62 Ti   -0.00000    0.18275   -0.53502
 63 O     0.00650   -0.03122    0.10761
 64 O    -0.00650   -0.03122    0.10761
 65 O     0.00000   -0.26195    0.70722
 66 O     0.00000   -0.30884    0.56687
 67 Ti   -0.00000    0.48273   -0.99930
 68 Ti   -0.00000    2.81260   -1.22192
 69 O    -0.56728   -1.69938    1.08062
 70 O     0.56728   -1.69938    1.08062
 71 O     0.00000   -0.77186    0.39717
 72 N     0.00000   -0.06276   -0.00092
 73 N    -0.00000    0.02366   -0.01591
 74 O     0.00000   -0.04983    0.12564

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.892668   24.580928    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.468873   23.525672    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.337548   25.681847    ( 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  05:09:06  -3.98   +inf  -609.446762    3      1      
iter:   2  05:11:02  -4.80  -4.28  -609.447212    2      1      
iter:   3  05:12:59  -4.69  -4.38  -609.445857    3      1      
iter:   4  05:14:55  -5.29  -4.49  -609.447024    2      1      
iter:   5  05:16:51  -6.03  -4.77  -609.446982    2      1      
iter:   6  05:18:48  -5.89  -4.85  -609.446784    2      1      
iter:   7  05:20:46  -6.08  -4.96  -609.446975    2      1      
iter:   8  05:22:45  -6.67  -5.09  -609.446865    2      1      
iter:   9  05:24:43  -6.97  -5.15  -609.446935    2      1      
iter:  10  05:26:41  -7.24  -5.25  -609.446889    2      1      
iter:  11  05:28:40  -7.27  -5.39  -609.446887    2      1      
iter:  12  05:30:38  -7.95  -5.61  -609.446854    1      1      

Converged after 12 iterations.

Dipole moment: (-53.284126, -25.211548, 1.241595) |e|*Ang

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

Kinetic:       +665.743216
Potential:     -812.469450
External:        +0.000000
XC:            -493.582434
Entropy (-ST):   -0.381539
Local:          +31.052583
--------------------------
Free energy:   -609.637624
Extrapolated:  -609.446854

Fermi level: -5.48760

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79345    0.21225
  0   296     -5.58904    0.16308
  0   297     -5.52746    0.13297
  0   298     -5.28402    0.02566

  1   295     -5.82768    0.43010
  1   296     -5.58482    0.32247
  1   297     -5.52527    0.26358
  1   298     -5.31185    0.06538



Forces in eV/Ang:
  0 O    -0.00000    0.00520    2.16884
  1 Ti    0.00000   -0.04582   -3.46360
  2 Ti    0.00000   -0.00316    3.06762
  3 O    -2.45945    0.00267   -0.96833
  4 O     2.45945    0.00267   -0.96833
  5 O     0.00000   -0.00181    1.25581
  6 O    -0.00000    0.00665   -1.59038
  7 Ti    0.00000   -0.01057    1.96400
  8 Ti   -0.00000    0.02019   -1.11829
  9 O    -0.76728    0.06689    0.09494
 10 O     0.76728    0.06689    0.09494
 11 O     0.00000   -0.00999   -0.88582
 12 O    -0.00000    0.03608    0.13452
 13 Ti   -0.00000    0.48260    0.01772
 14 Ti    0.00000   -0.04033   -0.53861
 15 O    -0.14044   -0.07307    0.07965
 16 O     0.14044   -0.07307    0.07965
 17 O    -0.00000    0.20404   -1.12881
 18 O    -0.00000    0.15288    0.66664
 19 Ti   -0.00000    0.39902   -0.80927
 20 Ir    0.00000   -1.31578    1.04940
 21 O     0.25884   -0.95692   -0.01160
 22 O    -0.25884   -0.95692   -0.01160
 23 O    -0.00000    0.32081    0.25371
 24 O     0.00000   -0.00949    2.15964
 25 Ti   -0.00000    0.02024   -3.47584
 26 Ti   -0.00000    0.00390    3.06687
 27 O    -2.45669   -0.00087   -0.96666
 28 O     2.45669   -0.00087   -0.96666
 29 O     0.00000   -0.01517    1.17229
 30 O     0.00000   -0.00925   -1.59139
 31 Ti   -0.00000    0.02567    1.98719
 32 Ti   -0.00000    0.10005   -1.34530
 33 O    -0.82456   -0.04019    0.13837
 34 O     0.82456   -0.04019    0.13837
 35 O     0.00000   -0.01511   -0.86122
 36 O    -0.00000    0.07166    0.25355
 37 Ti    0.00000   -0.63259    0.00900
 38 Ti    0.00000   -0.10098   -0.63000
 39 O    -0.14716    0.09204    0.06201
 40 O     0.14716    0.09204    0.06201
 41 O    -0.00000    0.19847    0.63721
 42 O    -0.00000    0.24619    0.76133
 43 Ti    0.00000   -0.81481   -0.98535
 44 Ti    0.00000   -0.88852   -3.33230
 45 O    -0.42703    2.32266    0.86926
 46 O     0.42703    2.32266    0.86926
 47 O    -0.00000    0.28317    0.93689
 48 O    -0.00000    0.00369    2.15482
 49 Ti   -0.00000    0.02619   -3.43233
 50 Ti    0.00000   -0.00035    3.06984
 51 O    -2.46054   -0.00190   -0.96828
 52 O     2.46054   -0.00190   -0.96828
 53 O    -0.00000    0.01498    1.09966
 54 O    -0.00000    0.00408   -1.59095
 55 Ti    0.00000   -0.01189    1.98719
 56 Ti    0.00000   -0.13051   -1.20232
 57 O    -0.78830   -0.04110    0.09501
 58 O     0.78830   -0.04110    0.09501
 59 O    -0.00000    0.04198   -0.86187
 60 O     0.00000   -0.09965    0.21866
 61 Ti   -0.00000    0.01497   -0.57850
 62 Ti   -0.00000    0.18256   -0.53461
 63 O     0.00638   -0.03124    0.10788
 64 O    -0.00638   -0.03124    0.10788
 65 O     0.00000   -0.26169    0.70737
 66 O     0.00000   -0.30877    0.56734
 67 Ti   -0.00000    0.48291   -0.99783
 68 Ti   -0.00000    2.81198   -1.21998
 69 O    -0.56707   -1.69869    1.08169
 70 O     0.56707   -1.69869    1.08169
 71 O     0.00000   -0.77161    0.39817
 72 N     0.00000   -0.03961    0.04768
 73 N    -0.00000    0.02351   -0.07562
 74 O     0.00000   -0.05090    0.13421

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.892337   24.592551    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.467064   23.539293    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.342844   25.690886    ( 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  06:04:41  -2.95   +inf  -609.450916    3      1      
iter:   2  06:06:38  -3.78  -3.76  -609.448759    3      1      
iter:   3  06:08:32  -3.82  -3.86  -609.446245    3      1      
iter:   4  06:10:27  -4.00  -3.90  -609.447876    3      1      
iter:   5  06:12:21  -4.93  -4.21  -609.445874    2      1      
iter:   6  06:14:15  -5.22  -4.28  -609.446877    3      1      
iter:   7  06:16:08  -5.00  -4.43  -609.446517    2      1      
iter:   8  06:18:03  -5.46  -4.56  -609.446639    2      1      
iter:   9  06:19:56  -5.73  -4.63  -609.446743    2      1      
iter:  10  06:21:51  -6.13  -4.72  -609.446743    2      1      
iter:  11  06:23:46  -6.34  -4.90  -609.446688    2      1      
iter:  12  06:25:41  -6.83  -5.08  -609.446760    2      1      
iter:  13  06:27:36  -7.33  -5.22  -609.446696    2      1      
iter:  14  06:29:29  -7.47  -5.27  -609.446759    2      1      

Converged after 14 iterations.

Dipole moment: (-53.284121, -25.211933, 1.242957) |e|*Ang

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

Kinetic:       +665.862663
Potential:     -812.579983
External:        +0.000000
XC:            -493.591941
Entropy (-ST):   -0.381481
Local:          +31.053242
--------------------------
Free energy:   -609.637500
Extrapolated:  -609.446759

Fermi level: -5.48565

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79218    0.21232
  0   296     -5.58702    0.16306
  0   297     -5.52532    0.13286
  0   298     -5.28206    0.02566

  1   295     -5.82638    0.43019
  1   296     -5.58254    0.32218
  1   297     -5.52316    0.26342
  1   298     -5.31039    0.06566



Forces in eV/Ang:
  0 O    -0.00000    0.00520    2.16961
  1 Ti    0.00000   -0.04591   -3.46437
  2 Ti    0.00000   -0.00316    3.06735
  3 O    -2.45973    0.00268   -0.96798
  4 O     2.45973    0.00268   -0.96798
  5 O     0.00000   -0.00180    1.25728
  6 O    -0.00000    0.00664   -1.58961
  7 Ti    0.00000   -0.01061    1.96350
  8 Ti   -0.00000    0.02022   -1.12021
  9 O    -0.76738    0.06697    0.09539
 10 O     0.76738    0.06697    0.09539
 11 O     0.00000   -0.00999   -0.88507
 12 O    -0.00000    0.03609    0.13774
 13 Ti   -0.00000    0.47784    0.01520
 14 Ti    0.00000   -0.04033   -0.53914
 15 O    -0.13980   -0.07269    0.07993
 16 O     0.13980   -0.07269    0.07993
 17 O    -0.00000    0.20259   -1.12211
 18 O    -0.00000    0.15284    0.66598
 19 Ti   -0.00000    0.39957   -0.80794
 20 Ir    0.00000   -1.31461    1.02462
 21 O     0.25314   -0.94757   -0.00500
 22 O    -0.25314   -0.94757   -0.00500
 23 O    -0.00000    0.32070    0.25247
 24 O     0.00000   -0.00950    2.16039
 25 Ti   -0.00000    0.02032   -3.47661
 26 Ti   -0.00000    0.00390    3.06660
 27 O    -2.45697   -0.00088   -0.96631
 28 O     2.45697   -0.00088   -0.96631
 29 O     0.00000   -0.01521    1.17362
 30 O     0.00000   -0.00926   -1.59062
 31 Ti   -0.00000    0.02571    1.98670
 32 Ti   -0.00000    0.10005   -1.34667
 33 O    -0.82465   -0.04026    0.13880
 34 O     0.82465   -0.04026    0.13880
 35 O     0.00000   -0.01514   -0.86055
 36 O    -0.00000    0.07075    0.25497
 37 Ti    0.00000   -0.62689    0.00591
 38 Ti    0.00000   -0.10047   -0.63042
 39 O    -0.14656    0.09164    0.06229
 40 O     0.14656    0.09164    0.06229
 41 O    -0.00000    0.19762    0.63640
 42 O    -0.00000    0.24584    0.76096
 43 Ti    0.00000   -0.81562   -0.98391
 44 Ti    0.00000   -0.88904   -3.32588
 45 O    -0.43352    2.31161    0.87617
 46 O     0.43352    2.31161    0.87617
 47 O    -0.00000    0.28294    0.93643
 48 O    -0.00000    0.00370    2.15555
 49 Ti   -0.00000    0.02620   -3.43305
 50 Ti    0.00000   -0.00035    3.06957
 51 O    -2.46084   -0.00190   -0.96793
 52 O     2.46084   -0.00190   -0.96793
 53 O    -0.00000    0.01502    1.10099
 54 O    -0.00000    0.00409   -1.59017
 55 Ti    0.00000   -0.01189    1.98676
 56 Ti    0.00000   -0.13056   -1.20381
 57 O    -0.78841   -0.04109    0.09545
 58 O     0.78841   -0.04109    0.09545
 59 O    -0.00000    0.04202   -0.86119
 60 O     0.00000   -0.09859    0.22002
 61 Ti   -0.00000    0.01465   -0.57820
 62 Ti   -0.00000    0.18199   -0.53503
 63 O     0.00641   -0.03121    0.10799
 64 O    -0.00641   -0.03121    0.10799
 65 O     0.00000   -0.26088    0.70718
 66 O     0.00000   -0.30841    0.56692
 67 Ti   -0.00000    0.48301   -0.99760
 68 Ti   -0.00000    2.80895   -1.21871
 69 O    -0.56710   -1.69771    1.08094
 70 O     0.56710   -1.69771    1.08094
 71 O     0.00000   -0.77118    0.39777
 72 N    -0.00000    0.08262    0.15695
 73 N     0.00000   -0.02553   -0.29805
 74 O     0.00000   -0.05666    0.15433

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.892491   24.604207    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.465320   23.552370    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.348441   25.699893    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:55:17  -2.96   +inf  -609.444816    3      1      
iter:   2  06:57:15  -3.78  -3.69  -609.450554    3      1      
iter:   3  06:59:13  -4.12  -3.80  -609.443259    3      1      
iter:   4  07:01:10  -3.95  -3.84  -609.445867    3      1      
iter:   5  07:03:06  -4.93  -4.22  -609.446662    3      1      
iter:   6  07:05:03  -5.19  -4.31  -609.445876    2      1      
iter:   7  07:06:58  -5.01  -4.43  -609.446172    2      1      
iter:   8  07:08:54  -5.40  -4.55  -609.446260    2      1      
iter:   9  07:10:49  -6.02  -4.63  -609.445645    2      1      
iter:  10  07:12:43  -6.11  -4.67  -609.446477    2      1      
iter:  11  07:14:38  -6.43  -4.79  -609.446034    2      1      
iter:  12  07:16:32  -6.79  -4.87  -609.446104    2      1      
iter:  13  07:18:26  -7.24  -5.16  -609.446071    2      1      
iter:  14  07:20:22  -7.37  -5.24  -609.446117    2      1      
iter:  15  07:22:17  -7.26  -5.33  -609.446051    2      1      
iter:  16  07:24:11  -7.49  -5.53  -609.446128    2      1      

Converged after 16 iterations.

Dipole moment: (-53.284117, -25.211419, 1.244612) |e|*Ang

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

Kinetic:       +665.964621
Potential:     -812.683097
External:        +0.000000
XC:            -493.590060
Entropy (-ST):   -0.381545
Local:          +31.053180
--------------------------
Free energy:   -609.636901
Extrapolated:  -609.446128

Fermi level: -5.48363

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -5.79060    0.21236
  0   296     -5.58491    0.16302
  0   297     -5.52318    0.13280
  0   298     -5.28007    0.02567

  1   295     -5.82476    0.43025
  1   296     -5.58019    0.32189
  1   297     -5.52105    0.26332
  1   298     -5.30886    0.06593



Forces in eV/Ang:
  0 O    -0.00000    0.00520    2.17020
  1 Ti    0.00000   -0.04601   -3.46503
  2 Ti    0.00000   -0.00316    3.06737
  3 O    -2.45986    0.00268   -0.96780
  4 O     2.45986    0.00268   -0.96780
  5 O     0.00000   -0.00178    1.25831
  6 O    -0.00000    0.00664   -1.58919
  7 Ti    0.00000   -0.01066    1.96284
  8 Ti   -0.00000    0.02022   -1.12205
  9 O    -0.76747    0.06702    0.09565
 10 O     0.76747    0.06702    0.09565
 11 O     0.00000   -0.01000   -0.88452
 12 O    -0.00000    0.03604    0.14021
 13 Ti   -0.00000    0.47332    0.01211
 14 Ti    0.00000   -0.04034   -0.54032
 15 O    -0.13931   -0.07245    0.07990
 16 O     0.13931   -0.07245    0.07990
 17 O    -0.00000    0.20085   -1.11186
 18 O    -0.00000    0.15285    0.66570
 19 Ti   -0.00000    0.40060   -0.80698
 20 Ir    0.00000   -1.31267    0.98560
 21 O     0.24828   -0.93983    0.00031
 22 O    -0.24828   -0.93983    0.00031
 23 O    -0.00000    0.32069    0.25076
 24 O     0.00000   -0.00950    2.16096
 25 Ti   -0.00000    0.02040   -3.47729
 26 Ti   -0.00000    0.00391    3.06661
 27 O    -2.45709   -0.00088   -0.96613
 28 O     2.45709   -0.00088   -0.96613
 29 O     0.00000   -0.01522    1.17452
 30 O     0.00000   -0.00926   -1.59019
 31 Ti   -0.00000    0.02576    1.98603
 32 Ti   -0.00000    0.10008   -1.34806
 33 O    -0.82472   -0.04030    0.13903
 34 O     0.82472   -0.04030    0.13903
 35 O     0.00000   -0.01517   -0.86007
 36 O    -0.00000    0.06987    0.25609
 37 Ti    0.00000   -0.62193    0.00239
 38 Ti    0.00000   -0.09995   -0.63149
 39 O    -0.14612    0.09140    0.06225
 40 O     0.14612    0.09140    0.06225
 41 O    -0.00000    0.19684    0.63552
 42 O    -0.00000    0.24564    0.76077
 43 Ti    0.00000   -0.81669   -0.98308
 44 Ti    0.00000   -0.88870   -3.32267
 45 O    -0.43905    2.30247    0.88216
 46 O     0.43905    2.30247    0.88216
 47 O    -0.00000    0.28283    0.93590
 48 O    -0.00000    0.00371    2.15612
 49 Ti   -0.00000    0.02622   -3.43369
 50 Ti    0.00000   -0.00036    3.06959
 51 O    -2.46096   -0.00190   -0.96775
 52 O     2.46096   -0.00190   -0.96775
 53 O    -0.00000    0.01504    1.10190
 54 O    -0.00000    0.00410   -1.58975
 55 Ti    0.00000   -0.01189    1.98615
 56 Ti    0.00000   -0.13061   -1.20532
 57 O    -0.78852   -0.04107    0.09573
 58 O     0.78852   -0.04107    0.09573
 59 O    -0.00000    0.04204   -0.86072
 60 O     0.00000   -0.09754    0.22102
 61 Ti   -0.00000    0.01458   -0.57866
 62 Ti   -0.00000    0.18145   -0.53605
 63 O     0.00641   -0.03118    0.10787
 64 O    -0.00641   -0.03118    0.10787
 65 O     0.00000   -0.26022    0.70725
 66 O     0.00000   -0.30815    0.56662
 67 Ti   -0.00000    0.48301   -0.99769
 68 Ti   -0.00000    2.80631   -1.21786
 69 O    -0.56735   -1.69710    1.08036
 70 O     0.56735   -1.69710    1.08036
 71 O     0.00000   -0.77105    0.39722
 72 N    -0.00000    0.05440    0.19436
 73 N     0.00000   -0.12729   -0.28566
 74 O     0.00000   -0.10135    0.16785

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474556   16.665772    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057145   17.736025    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.505346   18.098345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305635    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251715    0.004182   17.969072    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471056   19.390354    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.513859   19.985224    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.062853   21.497700    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.278675    1.470117   21.218127    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510202   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047147   -0.058619   21.411220    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455466   22.588622    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.469650   16.621401    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.072986   17.883952    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.491459   18.118279    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299343    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258007    2.966911   17.965733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452943   19.160386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.483442   19.979799    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.904183   21.464868    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.537561   21.995621    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519395    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.037954    2.951134   21.437115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427263   22.557996    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.452934   16.605971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.866197   17.993581    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.469318   18.104152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.289700    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  64 O      5.267649    5.975177   17.967766    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437808   19.207523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.477924   19.991740    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918209   21.518144    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.332431   21.020362    ( 0.0000,  0.0000,  0.0000)
  69 O      4.541174    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  70 O      2.016176    6.031826   21.489590    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.454567   22.601989    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    1.892359   24.616140    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.463011   23.565599    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.354029   25.709112    ( 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  07:48:47  -2.94   +inf  -609.442738    3      1      
iter:   2  07:50:44  -3.75  -3.63  -609.451801    2      1      
iter:   3  07:52:38  -4.17  -3.75  -609.444045    3      1      
