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

User:   hao@node056.cluster
Date:   Sat Feb 19 01:18:46 2022
Arch:   x86_64
Pid:    37002
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:  120

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

Sn-setup:
  name: Tin
  id: e8c7acb3bea1a0a37eb111b9b93dc4ca
  Z: 50
  valence: 14
  core: 36
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/Sn.RPBE.gz
  cutoffs: 1.20(comp), 2.23(filt), 2.35(core), lmax=2
  valence states:
                energy  radius
    5s(2.00)   -10.465   1.201
    5p(2.00)    -3.644   1.270
    4d(10.00)   -25.852   1.185
    *s          16.747   1.201
    *p          23.567   1.270
    *d           1.359   1.185

  Using partial waves for Sn 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: -4452023.229608

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*56*192 grid
  Fine grid: 72*112*384 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*112*384 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: 146.78 MiB
  Calculator: 839.05 MiB
    Density: 52.07 MiB
      Arrays: 12.58 MiB
      Localized functions: 34.72 MiB
      Mixer: 4.77 MiB
    Hamiltonian: 10.77 MiB
      Arrays: 8.23 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 2.54 MiB
    Wavefunctions: 776.21 MiB
      Arrays psit_nG: 370.96 MiB
      Eigensolver: 398.83 MiB
      Projections: 1.08 MiB
      Projectors: 5.35 MiB

Total number of cores used: 24
Parallelization over k-points: 4
Domain decomposition: 1 x 1 x 6

Number of atoms: 75
Number of atomic orbitals: 423
Number of bands in calculation: 389
Bands to converge: occupied states only
Number of valence electrons: 641

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.920675   26.254890    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.248715   27.135089    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.609372   24.145216    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:21:32  +1.05   +inf  -537.036442    2      1      
iter:   2  01:23:37  -0.10  -0.89  -512.482027    32     1      
iter:   3  01:25:38  +0.19  -0.94  -464.413679    3      1      
iter:   4  01:27:41  -0.37  -1.22  -460.937822    5      1      
iter:   5  01:29:49  -0.44  -1.29  -458.556844    4      1      
iter:   6  01:31:51  -0.78  -1.35  -458.771045    5      1      
iter:   7  01:33:55  -1.53  -1.42  -458.353916    4      1      
iter:   8  01:35:59  -1.44  -1.52  -459.646220    4      1      
iter:   9  01:38:02  -1.86  -1.72  -459.737057    34     1      
iter:  10  01:40:10  -2.28  -1.83  -459.374079    3      1      
iter:  11  01:42:15  -1.93  -1.95  -458.436897    5      1      
iter:  12  01:44:21  -2.44  -2.30  -458.224385    4      1      
iter:  13  01:46:27  -2.34  -2.29  -458.120916    4      1      
iter:  14  01:48:32  -2.59  -2.42  -458.112227    5      1      
iter:  15  01:50:41  -2.70  -2.56  -458.002926    3      1      
iter:  16  01:52:49  -3.34  -2.68  -458.051790    3      1      
iter:  17  01:54:58  -3.47  -2.62  -458.006197    3      1      
iter:  18  01:57:07  -3.36  -2.77  -458.026600    3      1      
iter:  19  01:59:13  -3.92  -2.87  -458.013425    3      1      
iter:  20  02:01:18  -3.87  -2.96  -458.030656    3      1      
iter:  21  02:03:26  -4.21  -3.25  -458.016636    3      1      
iter:  22  02:05:33  -4.40  -3.42  -458.017612    3      1      
iter:  23  02:07:41  -4.76  -3.55  -458.017955    3      1      
iter:  24  02:09:49  -5.18  -3.72  -458.018550    2      1      
iter:  25  02:11:54  -5.49  -3.79  -458.018606    2      1      
iter:  26  02:14:01  -5.75  -3.84  -458.018839    2      1      
iter:  27  02:16:07  -5.66  -3.99  -458.017811    2      1      
iter:  28  02:18:17  -6.09  -4.22  -458.018399    2      1      
iter:  29  02:20:25  -6.24  -4.30  -458.018631    2      1      
iter:  30  02:22:30  -6.34  -4.35  -458.018713    2      1      
iter:  31  02:24:36  -6.70  -4.51  -458.018584    2      1      
iter:  32  02:26:42  -6.81  -4.60  -458.018672    2      1      
iter:  33  02:28:42  -7.03  -4.72  -458.018615    2      1      
iter:  34  02:30:38  -7.35  -4.85  -458.018629    2      1      
iter:  35  02:32:32  -7.42  -4.96  -458.018641    2      1      

Converged after 35 iterations.

Dipole moment: (-61.896490, -49.101793, -0.354279) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.522736
Potential:     -744.029331
External:        +0.000000
XC:            -512.783601
Entropy (-ST):   -0.319139
Local:          +19.431125
--------------------------
Free energy:   -458.178210
Extrapolated:  -458.018641

Fermi level: -6.76586

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07924    0.21295
  0   319     -7.07873    0.21290
  0   320     -6.75061    0.10266
  0   321     -6.71072    0.08123

  1   318     -7.09671    0.42876
  1   319     -7.07890    0.42584
  1   320     -6.73140    0.18430
  1   321     -6.55795    0.04940



Forces in eV/Ang:
  0 O    -0.00000    0.00209    1.41479
  1 Sn   -0.00000    0.00629   -2.42907
  2 Sn   -0.00000    0.01024    1.44503
  3 O    -2.38614   -0.00170   -0.71235
  4 O     2.38614   -0.00170   -0.71235
  5 O     0.00000   -0.00792    0.01691
  6 O     0.00000   -0.00346    0.34464
  7 Sn   -0.00000    0.00644    0.70004
  8 Sn   -0.00000    0.01622    0.35288
  9 O    -0.91593    0.05463    0.03192
 10 O     0.91593    0.05463    0.03192
 11 O     0.00000   -0.00321   -0.36513
 12 O    -0.00000    0.00860   -0.00578
 13 Sn   -0.00000    0.01384    0.00029
 14 Sn    0.00000   -0.00785   -0.01376
 15 O    -0.01374   -0.00227    0.00394
 16 O     0.01374   -0.00227    0.00394
 17 O    -0.00000    0.00627   -0.00053
 18 O    -0.00000    0.00421   -0.00782
 19 Sn    0.00000   -0.01409    0.03201
 20 Ir    0.00000   -0.04531   -0.17308
 21 O     0.00865    0.00450   -0.00485
 22 O    -0.00865    0.00450   -0.00485
 23 O     0.00000   -0.00362   -0.01930
 24 O    -0.00000    0.00044    1.37876
 25 Sn    0.00000   -0.01727   -2.39075
 26 Sn    0.00000   -0.00243    1.39651
 27 O    -2.40853   -0.02104   -0.72977
 28 O     2.40853   -0.02104   -0.72977
 29 O    -0.00000    0.00422   -0.02076
 30 O    -0.00000    0.00683    0.40221
 31 Sn    0.00000   -0.02611    0.70517
 32 Sn    0.00000   -0.10655    0.11084
 33 O    -0.97311   -0.05493    0.02775
 34 O     0.97311   -0.05493    0.02775
 35 O     0.00000   -0.05643   -0.47945
 36 O    -0.00000    0.00618   -0.00624
 37 Sn    0.00000   -0.01660   -0.01106
 38 Sn   -0.00000    0.00120   -0.00234
 39 O    -0.00220    0.01303   -0.00860
 40 O     0.00220    0.01303   -0.00860
 41 O    -0.00000    0.01329    0.02420
 42 O     0.00000   -0.00264   -0.01100
 43 Sn   -0.00000    0.01610    0.05213
 44 Sn   -0.00000    0.01863   -0.19465
 45 O    -0.00806   -0.01052    0.01829
 46 O     0.00806   -0.01052    0.01829
 47 O     0.00000   -0.01253   -0.03610
 48 O     0.00000   -0.00249    1.41860
 49 Sn   -0.00000    0.01095   -2.39723
 50 Sn    0.00000   -0.00772    1.43535
 51 O    -2.40811    0.02279   -0.72801
 52 O     2.40811    0.02279   -0.72801
 53 O    -0.00000    0.00294    0.03138
 54 O     0.00000   -0.00357    0.35110
 55 Sn   -0.00000    0.02029    0.71753
 56 Sn   -0.00000    0.07757    0.12540
 57 O    -0.98916   -0.01642    0.07365
 58 O     0.98916   -0.01642    0.07365
 59 O    -0.00000    0.03387   -0.40030
 60 O     0.00000   -0.02871    0.00298
 61 Sn   -0.00000    0.00923   -0.00439
 62 Sn   -0.00000    0.00421   -0.00552
 63 O     0.01093   -0.00995   -0.01312
 64 O    -0.01093   -0.00995   -0.01312
 65 O     0.00000   -0.01920    0.01692
 66 O     0.00000   -0.00231   -0.00713
 67 Sn   -0.00000    0.00504    0.06123
 68 Sn   -0.00000    0.04742    0.04008
 69 O    -0.02784   -0.02673    0.03515
 70 O     0.02784   -0.02673    0.03515
 71 O    -0.00000    0.00871   -0.02062
 72 N     0.00000   -0.18209    0.30800
 73 N    -0.00000    0.23356   -0.24228
 74 O     0.00000   -0.00808    0.16404

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.920016   26.256049    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.250160   27.133822    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.609362   24.145997    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:45:11  -4.39   +inf  -458.030485    3      1      
iter:   2  02:47:16  -4.90  -3.56  -458.009673    3      1      
iter:   3  02:49:24  -5.32  -3.57  -458.019157    3      1      
iter:   4  02:51:32  -5.36  -3.97  -458.018075    3      1      
iter:   5  02:53:38  -5.37  -4.10  -458.020478    3      1      
iter:   6  02:55:45  -5.33  -4.35  -458.019190    3      1      
iter:   7  02:57:51  -5.78  -4.46  -458.018736    3      1      
iter:   8  02:59:59  -6.28  -4.49  -458.018935    2      1      
iter:   9  03:02:06  -6.61  -4.60  -458.018910    2      1      
iter:  10  03:04:14  -6.76  -4.82  -458.019082    3      1      
iter:  11  03:06:23  -6.86  -4.93  -458.019176    3      1      
iter:  12  03:08:32  -7.44  -5.00  -458.019200    2      1      

Converged after 12 iterations.

Dipole moment: (-61.896551, -49.100586, -0.357783) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.985354
Potential:     -744.402651
External:        +0.000000
XC:            -512.874243
Entropy (-ST):   -0.319077
Local:          +19.431878
--------------------------
Free energy:   -458.178739
Extrapolated:  -458.019200

Fermi level: -6.76834

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08191    0.21296
  0   319     -7.08139    0.21292
  0   320     -6.75320    0.10272
  0   321     -6.71317    0.08122

  1   318     -7.09937    0.42879
  1   319     -7.08157    0.42587
  1   320     -6.73383    0.18426
  1   321     -6.56039    0.04938



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41581
  1 Sn   -0.00000    0.00628   -2.42988
  2 Sn   -0.00000    0.01025    1.44587
  3 O    -2.38625   -0.00170   -0.71239
  4 O     2.38625   -0.00170   -0.71239
  5 O     0.00000   -0.00792    0.01735
  6 O     0.00000   -0.00346    0.34490
  7 Sn   -0.00000    0.00643    0.69985
  8 Sn   -0.00000    0.01624    0.35278
  9 O    -0.91590    0.05462    0.03201
 10 O     0.91590    0.05462    0.03201
 11 O     0.00000   -0.00322   -0.36543
 12 O    -0.00000    0.00859   -0.00599
 13 Sn   -0.00000    0.01365    0.00093
 14 Sn    0.00000   -0.00782   -0.01286
 15 O    -0.01386   -0.00215    0.00394
 16 O     0.01386   -0.00215    0.00394
 17 O    -0.00000    0.00633   -0.00026
 18 O    -0.00000    0.00428   -0.00823
 19 Sn    0.00000   -0.01364    0.03285
 20 Ir    0.00000   -0.04592   -0.13792
 21 O     0.00930    0.00459   -0.00360
 22 O    -0.00930    0.00459   -0.00360
 23 O     0.00000   -0.00350   -0.02076
 24 O    -0.00000    0.00044    1.37980
 25 Sn    0.00000   -0.01728   -2.39154
 26 Sn    0.00000   -0.00244    1.39737
 27 O    -2.40862   -0.02104   -0.72981
 28 O     2.40862   -0.02104   -0.72981
 29 O    -0.00000    0.00421   -0.02035
 30 O    -0.00000    0.00682    0.40247
 31 Sn    0.00000   -0.02612    0.70499
 32 Sn    0.00000   -0.10654    0.11080
 33 O    -0.97309   -0.05492    0.02783
 34 O     0.97309   -0.05492    0.02783
 35 O     0.00000   -0.05645   -0.47975
 36 O    -0.00000    0.00615   -0.00655
 37 Sn    0.00000   -0.01643   -0.01034
 38 Sn   -0.00000    0.00123   -0.00148
 39 O    -0.00231    0.01293   -0.00860
 40 O     0.00231    0.01293   -0.00860
 41 O    -0.00000    0.01316    0.02418
 42 O     0.00000   -0.00280   -0.01083
 43 Sn   -0.00000    0.01619    0.05203
 44 Sn   -0.00000    0.01836   -0.19449
 45 O    -0.00751   -0.01046    0.01932
 46 O     0.00751   -0.01046    0.01932
 47 O     0.00000   -0.01228   -0.03805
 48 O     0.00000   -0.00252    1.41963
 49 Sn   -0.00000    0.01096   -2.39804
 50 Sn    0.00000   -0.00772    1.43620
 51 O    -2.40820    0.02279   -0.72806
 52 O     2.40820    0.02279   -0.72806
 53 O    -0.00000    0.00295    0.03180
 54 O     0.00000   -0.00356    0.35136
 55 Sn   -0.00000    0.02031    0.71726
 56 Sn   -0.00000    0.07755    0.12535
 57 O    -0.98912   -0.01643    0.07372
 58 O     0.98912   -0.01643    0.07372
 59 O    -0.00000    0.03389   -0.40059
 60 O     0.00000   -0.02867    0.00269
 61 Sn   -0.00000    0.00927   -0.00360
 62 Sn   -0.00000    0.00415   -0.00478
 63 O     0.01077   -0.00997   -0.01323
 64 O    -0.01077   -0.00997   -0.01323
 65 O     0.00000   -0.01906    0.01680
 66 O     0.00000   -0.00219   -0.00727
 67 Sn   -0.00000    0.00447    0.06157
 68 Sn   -0.00000    0.04788    0.04231
 69 O    -0.02714   -0.02700    0.03561
 70 O     0.02714   -0.02700    0.03561
 71 O    -0.00000    0.00834   -0.02165
 72 N    -0.00000    0.07869   -0.05532
 73 N     0.00000   -0.05407    0.11415
 74 O     0.00000   -0.01127    0.12374

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.920584   26.255516    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.249979   27.134429    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.609320   24.146594    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:36:45  -4.96   +inf  -458.007659    3      1      
iter:   2  03:38:50  -4.82  -3.51  -458.039788    4      1      
iter:   3  03:40:56  -5.22  -3.50  -458.021271    3      1      
iter:   4  03:43:00  -5.34  -4.12  -458.018230    3      1      
iter:   5  03:45:08  -6.20  -4.41  -458.019643    2      1      
iter:   6  03:47:14  -6.09  -4.52  -458.019231    3      1      
iter:   7  03:49:18  -6.08  -4.86  -458.019340    3      1      
iter:   8  03:51:25  -6.63  -4.77  -458.019289    2      1      
iter:   9  03:53:30  -7.26  -4.88  -458.019293    2      1      
iter:  10  03:55:38  -7.61  -4.98  -458.019198    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896443, -49.100984, -0.352308) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.672110
Potential:     -744.138642
External:        +0.000000
XC:            -512.820539
Entropy (-ST):   -0.319258
Local:          +19.427501
--------------------------
Free energy:   -458.178827
Extrapolated:  -458.019198

Fermi level: -6.76436

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07773    0.21295
  0   319     -7.07721    0.21290
  0   320     -6.74878    0.10248
  0   321     -6.70930    0.08127

  1   318     -7.09517    0.42876
  1   319     -7.07739    0.42583
  1   320     -6.72996    0.18438
  1   321     -6.55646    0.04940



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41548
  1 Sn   -0.00000    0.00627   -2.42902
  2 Sn   -0.00000    0.01025    1.44668
  3 O    -2.38587   -0.00170   -0.71231
  4 O     2.38587   -0.00170   -0.71231
  5 O     0.00000   -0.00793    0.01656
  6 O     0.00000   -0.00346    0.34410
  7 Sn   -0.00000    0.00644    0.70034
  8 Sn   -0.00000    0.01624    0.35338
  9 O    -0.91607    0.05465    0.03163
 10 O     0.91607    0.05465    0.03163
 11 O     0.00000   -0.00321   -0.36585
 12 O    -0.00000    0.00860   -0.00586
 13 Sn   -0.00000    0.01355    0.00058
 14 Sn    0.00000   -0.00787   -0.01355
 15 O    -0.01392   -0.00214    0.00389
 16 O     0.01392   -0.00214    0.00389
 17 O    -0.00000    0.00631    0.00037
 18 O    -0.00000    0.00423   -0.00856
 19 Sn    0.00000   -0.01378    0.03329
 20 Ir    0.00000   -0.04567   -0.12227
 21 O     0.00946    0.00551   -0.00399
 22 O    -0.00946    0.00551   -0.00399
 23 O     0.00000   -0.00300   -0.01727
 24 O    -0.00000    0.00044    1.37947
 25 Sn    0.00000   -0.01726   -2.39069
 26 Sn    0.00000   -0.00244    1.39817
 27 O    -2.40823   -0.02104   -0.72973
 28 O     2.40823   -0.02104   -0.72973
 29 O    -0.00000    0.00421   -0.02114
 30 O    -0.00000    0.00682    0.40167
 31 Sn    0.00000   -0.02613    0.70546
 32 Sn    0.00000   -0.10651    0.11143
 33 O    -0.97326   -0.05495    0.02744
 34 O     0.97326   -0.05495    0.02744
 35 O     0.00000   -0.05647   -0.48012
 36 O    -0.00000    0.00618   -0.00666
 37 Sn    0.00000   -0.01635   -0.01084
 38 Sn   -0.00000    0.00123   -0.00235
 39 O    -0.00239    0.01294   -0.00867
 40 O     0.00239    0.01294   -0.00867
 41 O    -0.00000    0.01324    0.02425
 42 O     0.00000   -0.00262   -0.01134
 43 Sn   -0.00000    0.01549    0.05447
 44 Sn   -0.00000    0.01806   -0.19034
 45 O    -0.00729   -0.01126    0.01994
 46 O     0.00729   -0.01126    0.01994
 47 O     0.00000   -0.01268   -0.03366
 48 O     0.00000   -0.00254    1.41930
 49 Sn   -0.00000    0.01096   -2.39719
 50 Sn    0.00000   -0.00772    1.43701
 51 O    -2.40782    0.02279   -0.72797
 52 O     2.40782    0.02279   -0.72797
 53 O    -0.00000    0.00295    0.03103
 54 O     0.00000   -0.00356    0.35055
 55 Sn   -0.00000    0.02031    0.71775
 56 Sn   -0.00000    0.07753    0.12596
 57 O    -0.98927   -0.01643    0.07335
 58 O     0.98927   -0.01643    0.07335
 59 O    -0.00000    0.03391   -0.40097
 60 O     0.00000   -0.02870    0.00254
 61 Sn   -0.00000    0.00925   -0.00415
 62 Sn   -0.00000    0.00420   -0.00543
 63 O     0.01063   -0.00998   -0.01336
 64 O    -0.01063   -0.00998   -0.01336
 65 O     0.00000   -0.01914    0.01697
 66 O     0.00000   -0.00234   -0.00755
 67 Sn   -0.00000    0.00529    0.06269
 68 Sn   -0.00000    0.04774    0.04311
 69 O    -0.02669   -0.02695    0.03555
 70 O     0.02669   -0.02695    0.03555
 71 O    -0.00000    0.00827   -0.01926
 72 N     0.00000   -0.02066    0.09805
 73 N    -0.00000    0.06795   -0.03323
 74 O     0.00000   -0.00677    0.11336

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.920503   26.256115    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.250919   27.133865    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.609322   24.147169    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:28:13  -4.94   +inf  -458.022579    3      1      
iter:   2  04:30:21  -5.57  -3.91  -458.015166    3      1      
iter:   3  04:32:30  -6.05  -3.93  -458.018595    3      1      
iter:   4  04:34:38  -5.83  -4.19  -458.018597    3      1      
iter:   5  04:36:42  -5.95  -4.43  -458.019614    3      1      
iter:   6  04:38:49  -5.91  -4.71  -458.019277    3      1      
iter:   7  04:40:56  -6.30  -4.75  -458.019088    2      1      
iter:   8  04:42:58  -6.94  -4.84  -458.019052    2      1      
iter:   9  04:45:07  -7.23  -4.90  -458.019140    2      1      
iter:  10  04:47:10  -7.19  -5.18  -458.019283    3      1      
iter:  11  04:49:16  -7.44  -5.20  -458.019186    2      1      

Converged after 11 iterations.

Dipole moment: (-61.896469, -49.099721, -0.357345) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.903526
Potential:     -744.330279
External:        +0.000000
XC:            -512.864328
Entropy (-ST):   -0.319355
Local:          +19.431573
--------------------------
Free energy:   -458.178863
Extrapolated:  -458.019186

Fermi level: -6.76816

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08144    0.21294
  0   319     -7.08093    0.21289
  0   320     -6.75268    0.10253
  0   321     -6.71311    0.08128

  1   318     -7.09890    0.42875
  1   319     -7.08110    0.42582
  1   320     -6.73377    0.18438
  1   321     -6.56029    0.04942



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41593
  1 Sn   -0.00000    0.00628   -2.42919
  2 Sn   -0.00000    0.01025    1.44691
  3 O    -2.38617   -0.00170   -0.71212
  4 O     2.38617   -0.00170   -0.71212
  5 O     0.00000   -0.00792    0.01700
  6 O     0.00000   -0.00346    0.34447
  7 Sn   -0.00000    0.00643    0.70031
  8 Sn   -0.00000    0.01624    0.35319
  9 O    -0.91595    0.05465    0.03187
 10 O     0.91595    0.05465    0.03187
 11 O     0.00000   -0.00322   -0.36576
 12 O    -0.00000    0.00859   -0.00587
 13 Sn   -0.00000    0.01333    0.00111
 14 Sn    0.00000   -0.00784   -0.01265
 15 O    -0.01385   -0.00213    0.00374
 16 O     0.01385   -0.00213    0.00374
 17 O    -0.00000    0.00636    0.00050
 18 O    -0.00000    0.00426   -0.00844
 19 Sn    0.00000   -0.01344    0.03192
 20 Ir    0.00000   -0.04650   -0.09691
 21 O     0.00918    0.00527   -0.00410
 22 O    -0.00918    0.00527   -0.00410
 23 O     0.00000   -0.00371   -0.02114
 24 O    -0.00000    0.00044    1.37992
 25 Sn    0.00000   -0.01728   -2.39085
 26 Sn    0.00000   -0.00244    1.39841
 27 O    -2.40854   -0.02104   -0.72954
 28 O     2.40854   -0.02104   -0.72954
 29 O    -0.00000    0.00420   -0.02070
 30 O    -0.00000    0.00682    0.40204
 31 Sn    0.00000   -0.02612    0.70544
 32 Sn    0.00000   -0.10650    0.11129
 33 O    -0.97313   -0.05495    0.02770
 34 O     0.97313   -0.05495    0.02770
 35 O     0.00000   -0.05646   -0.48007
 36 O    -0.00000    0.00614   -0.00676
 37 Sn    0.00000   -0.01612   -0.01019
 38 Sn   -0.00000    0.00122   -0.00140
 39 O    -0.00230    0.01292   -0.00880
 40 O     0.00230    0.01292   -0.00880
 41 O    -0.00000    0.01316    0.02394
 42 O     0.00000   -0.00268   -0.01120
 43 Sn   -0.00000    0.01576    0.05105
 44 Sn   -0.00000    0.01823   -0.19574
 45 O    -0.00757   -0.01132    0.01869
 46 O     0.00757   -0.01132    0.01869
 47 O     0.00000   -0.01210   -0.03839
 48 O     0.00000   -0.00252    1.41974
 49 Sn   -0.00000    0.01096   -2.39735
 50 Sn    0.00000   -0.00772    1.43725
 51 O    -2.40812    0.02279   -0.72778
 52 O     2.40812    0.02279   -0.72778
 53 O    -0.00000    0.00295    0.03146
 54 O     0.00000   -0.00355    0.35093
 55 Sn   -0.00000    0.02031    0.71776
 56 Sn   -0.00000    0.07751    0.12584
 57 O    -0.98914   -0.01643    0.07359
 58 O     0.98914   -0.01643    0.07359
 59 O    -0.00000    0.03391   -0.40091
 60 O     0.00000   -0.02866    0.00246
 61 Sn   -0.00000    0.00927   -0.00350
 62 Sn   -0.00000    0.00417   -0.00464
 63 O     0.01075   -0.00997   -0.01345
 64 O    -0.01075   -0.00997   -0.01345
 65 O     0.00000   -0.01906    0.01658
 66 O     0.00000   -0.00229   -0.00753
 67 Sn   -0.00000    0.00472    0.06032
 68 Sn   -0.00000    0.04810    0.04080
 69 O    -0.02681   -0.02680    0.03453
 70 O     0.02681   -0.02680    0.03453
 71 O    -0.00000    0.00840   -0.02213
 72 N    -0.00000    0.09833   -0.08004
 73 N     0.00000   -0.07662    0.13163
 74 O     0.00000   -0.01162    0.07177

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.920790   26.256164    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.251494   27.133737    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.609260   24.147639    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:22:11  -5.76   +inf  -458.017274    3      1      
iter:   2  05:24:18  -6.31  -4.39  -458.021207    3      1      
iter:   3  05:26:26  -6.73  -4.35  -458.018959    3      1      
iter:   4  05:28:33  -6.87  -4.87  -458.019043    2      1      
iter:   5  05:30:39  -7.22  -5.07  -458.019219    2      1      
iter:   6  05:32:46  -7.16  -5.28  -458.019164    2      1      
iter:   7  05:34:52  -7.60  -5.44  -458.019136    2      1      

Converged after 7 iterations.

Dipole moment: (-61.896456, -49.099092, -0.358437) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.925056
Potential:     -744.346375
External:        +0.000000
XC:            -512.869630
Entropy (-ST):   -0.319444
Local:          +19.431535
--------------------------
Free energy:   -458.178858
Extrapolated:  -458.019136

Fermi level: -6.76910

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08229    0.21293
  0   319     -7.08177    0.21288
  0   320     -6.75359    0.10251
  0   321     -6.71408    0.08129

  1   318     -7.09975    0.42873
  1   319     -7.08194    0.42580
  1   320     -6.73473    0.18440
  1   321     -6.56127    0.04943



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41604
  1 Sn   -0.00000    0.00628   -2.42887
  2 Sn   -0.00000    0.01025    1.44774
  3 O    -2.38580   -0.00170   -0.71163
  4 O     2.38580   -0.00170   -0.71163
  5 O     0.00000   -0.00793    0.01688
  6 O     0.00000   -0.00346    0.34428
  7 Sn   -0.00000    0.00643    0.70050
  8 Sn   -0.00000    0.01624    0.35348
  9 O    -0.91598    0.05467    0.03173
 10 O     0.91598    0.05467    0.03173
 11 O     0.00000   -0.00322   -0.36597
 12 O    -0.00000    0.00859   -0.00591
 13 Sn   -0.00000    0.01328    0.00121
 14 Sn    0.00000   -0.00786   -0.01263
 15 O    -0.01387   -0.00213    0.00362
 16 O     0.01387   -0.00213    0.00362
 17 O    -0.00000    0.00634    0.00064
 18 O    -0.00000    0.00424   -0.00880
 19 Sn    0.00000   -0.01328    0.03212
 20 Ir    0.00000   -0.04638   -0.08264
 21 O     0.00902    0.00613   -0.00473
 22 O    -0.00902    0.00613   -0.00473
 23 O     0.00000   -0.00376   -0.02077
 24 O    -0.00000    0.00044    1.38003
 25 Sn    0.00000   -0.01727   -2.39053
 26 Sn    0.00000   -0.00244    1.39923
 27 O    -2.40816   -0.02104   -0.72905
 28 O     2.40816   -0.02104   -0.72905
 29 O    -0.00000    0.00420   -0.02082
 30 O    -0.00000    0.00681    0.40184
 31 Sn    0.00000   -0.02612    0.70563
 32 Sn    0.00000   -0.10648    0.11159
 33 O    -0.97317   -0.05497    0.02756
 34 O     0.97317   -0.05497    0.02756
 35 O     0.00000   -0.05647   -0.48027
 36 O    -0.00000    0.00615   -0.00690
 37 Sn    0.00000   -0.01606   -0.01020
 38 Sn   -0.00000    0.00119   -0.00139
 39 O    -0.00232    0.01292   -0.00893
 40 O     0.00232    0.01292   -0.00893
 41 O    -0.00000    0.01320    0.02368
 42 O     0.00000   -0.00259   -0.01181
 43 Sn   -0.00000    0.01529    0.05208
 44 Sn   -0.00000    0.01838   -0.19429
 45 O    -0.00772   -0.01233    0.01835
 46 O     0.00772   -0.01233    0.01835
 47 O     0.00000   -0.01221   -0.03767
 48 O     0.00000   -0.00254    1.41986
 49 Sn   -0.00000    0.01096   -2.39703
 50 Sn    0.00000   -0.00772    1.43807
 51 O    -2.40775    0.02279   -0.72729
 52 O     2.40775    0.02279   -0.72729
 53 O    -0.00000    0.00295    0.03134
 54 O     0.00000   -0.00355    0.35074
 55 Sn   -0.00000    0.02031    0.71796
 56 Sn   -0.00000    0.07749    0.12613
 57 O    -0.98917   -0.01643    0.07345
 58 O     0.98917   -0.01643    0.07345
 59 O    -0.00000    0.03392   -0.40112
 60 O     0.00000   -0.02867    0.00230
 61 Sn   -0.00000    0.00925   -0.00361
 62 Sn   -0.00000    0.00423   -0.00456
 63 O     0.01070   -0.00998   -0.01360
 64 O    -0.01070   -0.00998   -0.01360
 65 O     0.00000   -0.01910    0.01640
 66 O     0.00000   -0.00237   -0.00793
 67 Sn   -0.00000    0.00503    0.06048
 68 Sn   -0.00000    0.04774    0.04050
 69 O    -0.02648   -0.02665    0.03358
 70 O     0.02648   -0.02665    0.03358
 71 O    -0.00000    0.00853   -0.02203
 72 N    -0.00000    0.12356   -0.10343
 73 N     0.00000   -0.09563    0.15846
 74 O     0.00000   -0.01010    0.06058

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.921742   26.255641    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.251763   27.134299    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.609170   24.148436    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:16:15  -4.98   +inf  -458.010109    3      1      
iter:   2  06:18:25  -5.00  -3.61  -458.034883    4      1      
iter:   3  06:20:30  -5.40  -3.60  -458.020775    3      1      
iter:   4  06:22:36  -5.41  -4.20  -458.018520    3      1      
iter:   5  06:24:42  -6.50  -4.52  -458.020082    2      1      
iter:   6  06:26:49  -6.18  -4.50  -458.019214    3      1      
iter:   7  06:28:56  -6.08  -4.87  -458.019440    3      1      
iter:   8  06:31:00  -6.66  -4.78  -458.019329    2      1      
iter:   9  06:33:08  -7.29  -4.90  -458.019364    2      1      
iter:  10  06:35:12  -7.68  -5.00  -458.019327    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896411, -49.099253, -0.354903) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.587125
Potential:     -744.063593
External:        +0.000000
XC:            -512.811622
Entropy (-ST):   -0.319392
Local:          +19.428458
--------------------------
Free energy:   -458.179023
Extrapolated:  -458.019327

Fermi level: -6.76649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07988    0.21295
  0   319     -7.07936    0.21290
  0   320     -6.75079    0.10241
  0   321     -6.71147    0.08130

  1   318     -7.09732    0.42876
  1   319     -7.07954    0.42584
  1   320     -6.73211    0.18440
  1   321     -6.55862    0.04942



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41552
  1 Sn   -0.00000    0.00627   -2.42893
  2 Sn   -0.00000    0.01025    1.44692
  3 O    -2.38578   -0.00170   -0.71233
  4 O     2.38578   -0.00170   -0.71233
  5 O     0.00000   -0.00793    0.01642
  6 O     0.00000   -0.00346    0.34391
  7 Sn   -0.00000    0.00643    0.70073
  8 Sn   -0.00000    0.01624    0.35369
  9 O    -0.91607    0.05468    0.03149
 10 O     0.91607    0.05468    0.03149
 11 O     0.00000   -0.00321   -0.36624
 12 O    -0.00000    0.00860   -0.00599
 13 Sn   -0.00000    0.01306    0.00130
 14 Sn    0.00000   -0.00789   -0.01280
 15 O    -0.01388   -0.00212    0.00354
 16 O     0.01388   -0.00212    0.00354
 17 O    -0.00000    0.00634    0.00079
 18 O    -0.00000    0.00425   -0.00921
 19 Sn    0.00000   -0.01363    0.03393
 20 Ir    0.00000   -0.04646   -0.05044
 21 O     0.00930    0.00622   -0.00368
 22 O    -0.00930    0.00622   -0.00368
 23 O     0.00000   -0.00297   -0.01740
 24 O    -0.00000    0.00044    1.37951
 25 Sn    0.00000   -0.01726   -2.39061
 26 Sn    0.00000   -0.00243    1.39841
 27 O    -2.40814   -0.02104   -0.72975
 28 O     2.40814   -0.02104   -0.72975
 29 O    -0.00000    0.00420   -0.02128
 30 O    -0.00000    0.00682    0.40148
 31 Sn    0.00000   -0.02613    0.70585
 32 Sn    0.00000   -0.10648    0.11194
 33 O    -0.97325   -0.05498    0.02731
 34 O     0.97325   -0.05498    0.02731
 35 O     0.00000   -0.05647   -0.48053
 36 O    -0.00000    0.00615   -0.00720
 37 Sn    0.00000   -0.01588   -0.01014
 38 Sn   -0.00000    0.00131   -0.00168
 39 O    -0.00234    0.01292   -0.00902
 40 O     0.00234    0.01292   -0.00902
 41 O    -0.00000    0.01322    0.02333
 42 O     0.00000   -0.00261   -0.01193
 43 Sn   -0.00000    0.01531    0.05511
 44 Sn   -0.00000    0.01769   -0.18863
 45 O    -0.00767   -0.01217    0.02057
 46 O     0.00767   -0.01217    0.02057
 47 O     0.00000   -0.01263   -0.03390
 48 O     0.00000   -0.00254    1.41934
 49 Sn   -0.00000    0.01095   -2.39710
 50 Sn    0.00000   -0.00772    1.43725
 51 O    -2.40772    0.02279   -0.72800
 52 O     2.40772    0.02279   -0.72800
 53 O    -0.00000    0.00295    0.03088
 54 O     0.00000   -0.00355    0.35036
 55 Sn   -0.00000    0.02031    0.71814
 56 Sn   -0.00000    0.07750    0.12648
 57 O    -0.98924   -0.01643    0.07318
 58 O     0.98924   -0.01643    0.07318
 59 O    -0.00000    0.03392   -0.40138
 60 O     0.00000   -0.02867    0.00200
 61 Sn   -0.00000    0.00928   -0.00344
 62 Sn   -0.00000    0.00414   -0.00472
 63 O     0.01065   -0.00999   -0.01368
 64 O    -0.01065   -0.00999   -0.01368
 65 O     0.00000   -0.01916    0.01602
 66 O     0.00000   -0.00237   -0.00814
 67 Sn   -0.00000    0.00531    0.06308
 68 Sn   -0.00000    0.04829    0.04475
 69 O    -0.02655   -0.02696    0.03535
 70 O     0.02655   -0.02696    0.03535
 71 O    -0.00000    0.00816   -0.01935
 72 N    -0.00000    0.03311    0.02991
 73 N    -0.00000    0.00480    0.02664
 74 O     0.00000   -0.00743    0.03350

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.920540   26.258344    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.255225   27.131314    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.609151   24.149386    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:12:27  -3.68   +inf  -458.053926    4      1      
iter:   2  07:14:38  -4.21  -3.17  -457.999841    3      1      
iter:   3  07:16:46  -4.69  -3.17  -458.021433    3      1      
iter:   4  07:18:57  -4.78  -3.63  -458.015022    3      1      
iter:   5  07:21:06  -4.61  -3.70  -458.018611    3      1      
iter:   6  07:23:17  -4.54  -4.02  -458.016956    3      1      
iter:   7  07:25:25  -5.07  -4.04  -458.014563    2      1      
iter:   8  07:27:36  -5.45  -4.11  -458.015113    3      1      
iter:   9  07:29:47  -5.92  -4.23  -458.014881    2      1      
iter:  10  07:31:57  -6.03  -4.33  -458.015363    3      1      
iter:  11  07:34:08  -6.07  -4.56  -458.015547    3      1      
iter:  12  07:36:16  -6.86  -4.64  -458.015564    2      1      
iter:  13  07:38:27  -6.58  -4.69  -458.015554    2      1      
iter:  14  07:40:35  -7.06  -4.98  -458.015305    2      1      
iter:  15  07:42:29  -7.68  -5.06  -458.015394    2      1      

Converged after 15 iterations.

Dipole moment: (-61.896506, -49.097418, -0.361841) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +780.712209
Potential:     -744.963163
External:        +0.000000
XC:            -513.040123
Entropy (-ST):   -0.319660
Local:          +19.435513
--------------------------
Free energy:   -458.175224
Extrapolated:  -458.015394

Fermi level: -6.77216

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08529    0.21293
  0   319     -7.08477    0.21288
  0   320     -6.75633    0.10233
  0   321     -6.71721    0.08133

  1   318     -7.10275    0.42872
  1   319     -7.08494    0.42579
  1   320     -6.73783    0.18445
  1   321     -6.56440    0.04947



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41439
  1 Sn   -0.00000    0.00627   -2.42987
  2 Sn   -0.00000    0.01025    1.44496
  3 O    -2.38628   -0.00170   -0.71305
  4 O     2.38628   -0.00170   -0.71305
  5 O     0.00000   -0.00793    0.01655
  6 O     0.00000   -0.00347    0.34384
  7 Sn   -0.00000    0.00643    0.70078
  8 Sn   -0.00000    0.01624    0.35382
  9 O    -0.91603    0.05470    0.03152
 10 O     0.91603    0.05470    0.03152
 11 O     0.00000   -0.00321   -0.36620
 12 O    -0.00000    0.00859   -0.00566
 13 Sn   -0.00000    0.01270    0.00200
 14 Sn    0.00000   -0.00786   -0.01204
 15 O    -0.01378   -0.00204    0.00382
 16 O     0.01378   -0.00204    0.00382
 17 O    -0.00000    0.00641    0.00183
 18 O    -0.00000    0.00428   -0.00901
 19 Sn    0.00000   -0.01358    0.03609
 20 Ir    0.00000   -0.04691   -0.01034
 21 O     0.00936    0.00582   -0.00169
 22 O    -0.00936    0.00582   -0.00169
 23 O     0.00000   -0.00247   -0.01666
 24 O    -0.00000    0.00044    1.37838
 25 Sn    0.00000   -0.01727   -2.39153
 26 Sn    0.00000   -0.00243    1.39646
 27 O    -2.40864   -0.02104   -0.73046
 28 O     2.40864   -0.02104   -0.73046
 29 O    -0.00000    0.00420   -0.02117
 30 O    -0.00000    0.00681    0.40140
 31 Sn    0.00000   -0.02612    0.70591
 32 Sn    0.00000   -0.10649    0.11213
 33 O    -0.97322   -0.05500    0.02734
 34 O     0.97322   -0.05500    0.02734
 35 O     0.00000   -0.05648   -0.48051
 36 O    -0.00000    0.00611   -0.00729
 37 Sn    0.00000   -0.01554   -0.00940
 38 Sn   -0.00000    0.00132   -0.00077
 39 O    -0.00225    0.01284   -0.00874
 40 O     0.00225    0.01284   -0.00874
 41 O    -0.00000    0.01305    0.02300
 42 O     0.00000   -0.00272   -0.01153
 43 Sn   -0.00000    0.01612    0.05678
 44 Sn   -0.00000    0.01734   -0.18672
 45 O    -0.00795   -0.01154    0.02277
 46 O     0.00795   -0.01154    0.02277
 47 O     0.00000   -0.01268   -0.03376
 48 O     0.00000   -0.00253    1.41821
 49 Sn   -0.00000    0.01097   -2.39802
 50 Sn    0.00000   -0.00772    1.43530
 51 O    -2.40823    0.02279   -0.72871
 52 O     2.40823    0.02279   -0.72871
 53 O    -0.00000    0.00296    0.03099
 54 O     0.00000   -0.00354    0.35028
 55 Sn   -0.00000    0.02031    0.71818
 56 Sn   -0.00000    0.07751    0.12668
 57 O    -0.98918   -0.01644    0.07319
 58 O     0.98918   -0.01644    0.07319
 59 O    -0.00000    0.03392   -0.40136
 60 O     0.00000   -0.02863    0.00192
 61 Sn   -0.00000    0.00930   -0.00271
 62 Sn   -0.00000    0.00410   -0.00401
 63 O     0.01065   -0.00999   -0.01347
 64 O    -0.01065   -0.00999   -0.01347
 65 O     0.00000   -0.01896    0.01565
 66 O     0.00000   -0.00228   -0.00796
 67 Sn   -0.00000    0.00446    0.06580
 68 Sn   -0.00000    0.04877    0.04896
 69 O    -0.02710   -0.02737    0.03765
 70 O     0.02710   -0.02737    0.03765
 71 O    -0.00000    0.00777   -0.01823
 72 N    -0.00000    0.65421   -0.82097
 73 N     0.00000   -0.65123    0.85101
 74 O     0.00000   -0.01080   -0.01826

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.924637   26.253918    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.251936   27.136203    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.609031   24.150009    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:03:53  -3.25   +inf  -458.030037    4      1      
iter:   2  08:05:59  -3.22  -2.71  -458.263720    31     1      
iter:   3  08:08:05  -3.88  -2.68  -458.072874    4      1      
iter:   4  08:10:12  -4.14  -3.11  -458.054620    3      1      
iter:   5  08:12:19  -3.88  -3.22  -458.022909    3      1      
iter:   6  08:14:27  -4.11  -3.71  -458.044617    3      1      
iter:   7  08:16:33  -4.26  -3.36  -458.034635    3      1      
iter:   8  08:18:39  -4.65  -3.47  -458.020202    3      1      
iter:   9  08:20:46  -5.12  -3.89  -458.020607    3      1      
iter:  10  08:22:52  -5.29  -3.97  -458.015947    3      1      
iter:  11  08:24:59  -5.98  -4.05  -458.018383    2      1      
iter:  12  08:27:01  -6.03  -4.16  -458.017304    3      1      
iter:  13  08:28:57  -6.05  -4.22  -458.017641    3      1      
iter:  14  08:30:53  -6.12  -4.30  -458.018497    3      1      
iter:  15  08:32:49  -5.97  -4.39  -458.017542    3      1      
iter:  16  08:34:44  -6.72  -4.71  -458.017593    2      1      
iter:  17  08:36:40  -6.85  -4.80  -458.018064    2      1      
iter:  18  08:38:32  -7.33  -4.83  -458.017786    2      1      
iter:  19  08:40:26  -7.56  -5.07  -458.017798    2      1      

Converged after 19 iterations.

Dipole moment: (-61.896303, -49.097924, -0.356972) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +778.727717
Potential:     -743.373002
External:        +0.000000
XC:            -512.641369
Entropy (-ST):   -0.319730
Local:          +19.428722
--------------------------
Free energy:   -458.177664
Extrapolated:  -458.017798

Fermi level: -6.76826

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08132    0.21292
  0   319     -7.08081    0.21287
  0   320     -6.75235    0.10229
  0   321     -6.71338    0.08136

  1   318     -7.09878    0.42871
  1   319     -7.08098    0.42578
  1   320     -6.73400    0.18452
  1   321     -6.56049    0.04946



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41683
  1 Sn   -0.00000    0.00628   -2.42803
  2 Sn   -0.00000    0.01025    1.44906
  3 O    -2.38625   -0.00170   -0.71127
  4 O     2.38625   -0.00170   -0.71127
  5 O     0.00000   -0.00791    0.01679
  6 O     0.00000   -0.00346    0.34413
  7 Sn   -0.00000    0.00640    0.70117
  8 Sn   -0.00000    0.01624    0.35392
  9 O    -0.91597    0.05471    0.03176
 10 O     0.91597    0.05471    0.03176
 11 O     0.00000   -0.00321   -0.36645
 12 O    -0.00000    0.00859   -0.00597
 13 Sn   -0.00000    0.01257    0.00199
 14 Sn    0.00000   -0.00788   -0.01202
 15 O    -0.01379   -0.00214    0.00318
 16 O     0.01379   -0.00214    0.00318
 17 O    -0.00000    0.00644    0.00103
 18 O    -0.00000    0.00434   -0.00935
 19 Sn    0.00000   -0.01341    0.02980
 20 Ir    0.00000   -0.04786    0.00404
 21 O     0.00896    0.00650   -0.00626
 22 O    -0.00896    0.00650   -0.00626
 23 O     0.00000   -0.00441   -0.02362
 24 O    -0.00000    0.00044    1.38081
 25 Sn    0.00000   -0.01727   -2.38971
 26 Sn    0.00000   -0.00244    1.40056
 27 O    -2.40862   -0.02105   -0.72868
 28 O     2.40862   -0.02105   -0.72868
 29 O    -0.00000    0.00419   -0.02091
 30 O    -0.00000    0.00680    0.40168
 31 Sn    0.00000   -0.02610    0.70630
 32 Sn    0.00000   -0.10641    0.11223
 33 O    -0.97316   -0.05501    0.02759
 34 O     0.97316   -0.05501    0.02759
 35 O     0.00000   -0.05648   -0.48077
 36 O    -0.00000    0.00614   -0.00752
 37 Sn    0.00000   -0.01540   -0.00937
 38 Sn   -0.00000    0.00126   -0.00097
 39 O    -0.00222    0.01291   -0.00933
 40 O     0.00222    0.01291   -0.00933
 41 O    -0.00000    0.01316    0.02303
 42 O     0.00000   -0.00261   -0.01229
 43 Sn   -0.00000    0.01484    0.04925
 44 Sn   -0.00000    0.01818   -0.19478
 45 O    -0.00781   -0.01320    0.01632
 46 O     0.00781   -0.01320    0.01632
 47 O     0.00000   -0.01170   -0.04042
 48 O     0.00000   -0.00252    1.42065
 49 Sn   -0.00000    0.01096   -2.39619
 50 Sn    0.00000   -0.00772    1.43940
 51 O    -2.40820    0.02279   -0.72693
 52 O     2.40820    0.02279   -0.72693
 53 O    -0.00000    0.00295    0.03124
 54 O     0.00000   -0.00354    0.35058
 55 Sn   -0.00000    0.02032    0.71869
 56 Sn   -0.00000    0.07743    0.12679
 57 O    -0.98912   -0.01643    0.07346
 58 O     0.98912   -0.01643    0.07346
 59 O    -0.00000    0.03393   -0.40161
 60 O     0.00000   -0.02866    0.00167
 61 Sn   -0.00000    0.00931   -0.00274
 62 Sn   -0.00000    0.00418   -0.00395
 63 O     0.01079   -0.00997   -0.01397
 64 O    -0.01079   -0.00997   -0.01397
 65 O     0.00000   -0.01917    0.01556
 66 O     0.00000   -0.00243   -0.00834
 67 Sn   -0.00000    0.00563    0.05765
 68 Sn   -0.00000    0.04841    0.03874
 69 O    -0.02619   -0.02639    0.03135
 70 O     0.02619   -0.02639    0.03135
 71 O    -0.00000    0.00859   -0.02455
 72 N     0.00000   -0.33596    0.52722
 73 N    -0.00000    0.38806   -0.48962
 74 O     0.00000   -0.00891   -0.04125

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.924050   26.255932    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.254990   27.133673    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.608940   24.150358    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:52:59  -3.87   +inf  -458.053087    4      1      
iter:   2  08:55:06  -4.33  -3.22  -458.002354    3      1      
iter:   3  08:57:17  -4.77  -3.22  -458.023849    3      1      
iter:   4  08:59:28  -5.00  -3.72  -458.018524    3      1      
iter:   5  09:01:36  -4.80  -3.80  -458.021432    3      1      
iter:   6  09:03:47  -4.73  -4.10  -458.020017    3      1      
iter:   7  09:05:54  -5.25  -4.16  -458.018311    2      1      
iter:   8  09:08:03  -5.65  -4.20  -458.018828    3      1      
iter:   9  09:10:07  -6.15  -4.34  -458.018656    2      1      
iter:  10  09:12:11  -6.26  -4.43  -458.019048    3      1      
iter:  11  09:14:07  -6.23  -4.66  -458.019187    3      1      
iter:  12  09:16:00  -7.09  -4.74  -458.019187    2      1      
iter:  13  09:17:54  -6.80  -4.79  -458.019243    2      1      
iter:  14  09:19:49  -7.19  -5.02  -458.018916    2      1      
iter:  15  09:21:42  -7.66  -5.09  -458.019056    2      1      

Converged after 15 iterations.

Dipole moment: (-61.896466, -49.096956, -0.361859) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.609845
Potential:     -744.078817
External:        +0.000000
XC:            -512.823964
Entropy (-ST):   -0.319773
Local:          +19.433767
--------------------------
Free energy:   -458.178942
Extrapolated:  -458.019056

Fermi level: -6.77221

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08527    0.21292
  0   319     -7.08475    0.21287
  0   320     -6.75624    0.10226
  0   321     -6.71731    0.08136

  1   318     -7.10272    0.42871
  1   319     -7.08493    0.42578
  1   320     -6.73793    0.18450
  1   321     -6.56448    0.04948



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41459
  1 Sn   -0.00000    0.00627   -2.42946
  2 Sn   -0.00000    0.01025    1.44572
  3 O    -2.38622   -0.00170   -0.71285
  4 O     2.38622   -0.00170   -0.71285
  5 O     0.00000   -0.00793    0.01644
  6 O     0.00000   -0.00347    0.34370
  7 Sn   -0.00000    0.00642    0.70106
  8 Sn   -0.00000    0.01624    0.35404
  9 O    -0.91605    0.05472    0.03149
 10 O     0.91605    0.05472    0.03149
 11 O     0.00000   -0.00320   -0.36639
 12 O    -0.00000    0.00859   -0.00566
 13 Sn   -0.00000    0.01245    0.00227
 14 Sn    0.00000   -0.00789   -0.01172
 15 O    -0.01378   -0.00204    0.00365
 16 O     0.01378   -0.00204    0.00365
 17 O    -0.00000    0.00646    0.00206
 18 O    -0.00000    0.00433   -0.00913
 19 Sn    0.00000   -0.01340    0.03550
 20 Ir    0.00000   -0.04775    0.02480
 21 O     0.00936    0.00618   -0.00216
 22 O    -0.00936    0.00618   -0.00216
 23 O     0.00000   -0.00267   -0.01744
 24 O    -0.00000    0.00044    1.37858
 25 Sn    0.00000   -0.01727   -2.39112
 26 Sn    0.00000   -0.00243    1.39722
 27 O    -2.40859   -0.02104   -0.73027
 28 O     2.40859   -0.02104   -0.73027
 29 O    -0.00000    0.00419   -0.02128
 30 O    -0.00000    0.00680    0.40127
 31 Sn    0.00000   -0.02612    0.70618
 32 Sn    0.00000   -0.10647    0.11244
 33 O    -0.97323   -0.05501    0.02731
 34 O     0.97323   -0.05501    0.02731
 35 O     0.00000   -0.05649   -0.48071
 36 O    -0.00000    0.00610   -0.00748
 37 Sn    0.00000   -0.01531   -0.00918
 38 Sn   -0.00000    0.00134   -0.00053
 39 O    -0.00225    0.01285   -0.00889
 40 O     0.00225    0.01285   -0.00889
 41 O    -0.00000    0.01305    0.02280
 42 O     0.00000   -0.00271   -0.01166
 43 Sn   -0.00000    0.01577    0.05601
 44 Sn   -0.00000    0.01743   -0.18779
 45 O    -0.00815   -0.01226    0.02254
 46 O     0.00815   -0.01226    0.02254
 47 O     0.00000   -0.01255   -0.03445
 48 O     0.00000   -0.00253    1.41841
 49 Sn   -0.00000    0.01096   -2.39761
 50 Sn    0.00000   -0.00772    1.43606
 51 O    -2.40817    0.02279   -0.72851
 52 O     2.40817    0.02279   -0.72851
 53 O    -0.00000    0.00296    0.03088
 54 O     0.00000   -0.00354    0.35015
 55 Sn   -0.00000    0.02031    0.71848
 56 Sn   -0.00000    0.07748    0.12699
 57 O    -0.98918   -0.01644    0.07315
 58 O     0.98918   -0.01644    0.07315
 59 O    -0.00000    0.03393   -0.40156
 60 O     0.00000   -0.02862    0.00171
 61 Sn   -0.00000    0.00934   -0.00246
 62 Sn   -0.00000    0.00411   -0.00371
 63 O     0.01065   -0.01000   -0.01361
 64 O    -0.01065   -0.01000   -0.01361
 65 O     0.00000   -0.01903    0.01536
 66 O     0.00000   -0.00234   -0.00808
 67 Sn   -0.00000    0.00464    0.06474
 68 Sn   -0.00000    0.04911    0.04802
 69 O    -0.02689   -0.02729    0.03688
 70 O     0.02689   -0.02729    0.03688
 71 O    -0.00000    0.00782   -0.01888
 72 N    -0.00000    0.14655   -0.12986
 73 N     0.00000   -0.12657    0.15661
 74 O     0.00000   -0.00972   -0.05859

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.925700   26.255209    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.255506   27.134139    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.608813   24.150477    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:37:26  -4.80   +inf  -458.012663    3      1      
iter:   2  09:39:35  -5.20  -3.69  -458.030593    3      1      
iter:   3  09:41:43  -5.57  -3.69  -458.020708    3      1      
iter:   4  09:43:54  -5.57  -4.15  -458.019279    3      1      
iter:   5  09:46:03  -6.32  -4.50  -458.020490    2      1      
iter:   6  09:48:14  -6.00  -4.39  -458.019289    3      1      
iter:   7  09:50:26  -5.96  -4.79  -458.019476    3      1      
iter:   8  09:52:34  -6.70  -4.71  -458.019296    2      1      
iter:   9  09:54:44  -7.33  -4.83  -458.019322    2      1      
iter:  10  09:56:39  -7.34  -4.93  -458.019222    2      1      
iter:  11  09:58:34  -7.37  -5.18  -458.019184    2      1      
iter:  12  10:00:26  -7.70  -5.26  -458.019166    2      1      

Converged after 12 iterations.

Dipole moment: (-61.896347, -49.097018, -0.359127) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.342379
Potential:     -743.860911
External:        +0.000000
XC:            -512.772048
Entropy (-ST):   -0.319842
Local:          +19.431334
--------------------------
Free energy:   -458.179087
Extrapolated:  -458.019166

Fermi level: -6.76997

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08292    0.21291
  0   319     -7.08241    0.21286
  0   320     -6.75395    0.10223
  0   321     -6.71512    0.08138

  1   318     -7.10038    0.42870
  1   319     -7.08258    0.42576
  1   320     -6.73574    0.18455
  1   321     -6.56223    0.04947



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41583
  1 Sn   -0.00000    0.00627   -2.42814
  2 Sn   -0.00000    0.01025    1.44875
  3 O    -2.38550   -0.00170   -0.71144
  4 O     2.38550   -0.00170   -0.71144
  5 O     0.00000   -0.00792    0.01640
  6 O     0.00000   -0.00346    0.34368
  7 Sn   -0.00000    0.00641    0.70146
  8 Sn   -0.00000    0.01624    0.35434
  9 O    -0.91612    0.05474    0.03154
 10 O     0.91612    0.05474    0.03154
 11 O     0.00000   -0.00320   -0.36661
 12 O    -0.00000    0.00859   -0.00570
 13 Sn   -0.00000    0.01243    0.00202
 14 Sn    0.00000   -0.00794   -0.01206
 15 O    -0.01383   -0.00211    0.00333
 16 O     0.01383   -0.00211    0.00333
 17 O    -0.00000    0.00644    0.00178
 18 O    -0.00000    0.00430   -0.00954
 19 Sn    0.00000   -0.01324    0.03257
 20 Ir    0.00000   -0.04808    0.02348
 21 O     0.00923    0.00704   -0.00533
 22 O    -0.00923    0.00704   -0.00533
 23 O     0.00000   -0.00347   -0.01930
 24 O    -0.00000    0.00044    1.37982
 25 Sn    0.00000   -0.01727   -2.38981
 26 Sn    0.00000   -0.00243    1.40023
 27 O    -2.40787   -0.02104   -0.72886
 28 O     2.40787   -0.02104   -0.72886
 29 O    -0.00000    0.00420   -0.02129
 30 O    -0.00000    0.00680    0.40123
 31 Sn    0.00000   -0.02611    0.70658
 32 Sn    0.00000   -0.10641    0.11268
 33 O    -0.97331   -0.05504    0.02736
 34 O     0.97331   -0.05504    0.02736
 35 O     0.00000   -0.05649   -0.48090
 36 O    -0.00000    0.00615   -0.00745
 37 Sn    0.00000   -0.01529   -0.00955
 38 Sn   -0.00000    0.00125   -0.00104
 39 O    -0.00228    0.01292   -0.00921
 40 O     0.00228    0.01292   -0.00921
 41 O    -0.00000    0.01308    0.02278
 42 O     0.00000   -0.00253   -0.01256
 43 Sn   -0.00000    0.01475    0.05328
 44 Sn   -0.00000    0.01794   -0.19108
 45 O    -0.00807   -0.01381    0.01906
 46 O     0.00807   -0.01381    0.01906
 47 O     0.00000   -0.01223   -0.03575
 48 O     0.00000   -0.00254    1.41965
 49 Sn   -0.00000    0.01096   -2.39628
 50 Sn    0.00000   -0.00773    1.43908
 51 O    -2.40746    0.02279   -0.72710
 52 O     2.40746    0.02279   -0.72710
 53 O    -0.00000    0.00296    0.03087
 54 O     0.00000   -0.00354    0.35012
 55 Sn   -0.00000    0.02032    0.71899
 56 Sn   -0.00000    0.07743    0.12723
 57 O    -0.98924   -0.01643    0.07324
 58 O     0.98924   -0.01643    0.07324
 59 O    -0.00000    0.03393   -0.40175
 60 O     0.00000   -0.02867    0.00170
 61 Sn   -0.00000    0.00932   -0.00301
 62 Sn   -0.00000    0.00424   -0.00402
 63 O     0.01061   -0.01000   -0.01393
 64 O    -0.01061   -0.01000   -0.01393
 65 O     0.00000   -0.01908    0.01541
 66 O     0.00000   -0.00248   -0.00862
 67 Sn   -0.00000    0.00553    0.06124
 68 Sn   -0.00000    0.04871    0.04242
 69 O    -0.02612   -0.02666    0.03352
 70 O     0.02612   -0.02666    0.03352
 71 O    -0.00000    0.00826   -0.02092
 72 N    -0.00000    0.00886    0.05904
 73 N    -0.00000    0.01989   -0.03901
 74 O     0.00000   -0.00626   -0.05778

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.926954   26.255421    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.257135   27.133305    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.608698   24.150298    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:19:46  -4.85   +inf  -458.027037    3      1      
iter:   2  10:21:54  -5.33  -3.78  -458.011540    3      1      
iter:   3  10:24:04  -5.69  -3.76  -458.019494    3      1      
iter:   4  10:26:14  -6.00  -4.38  -458.018815    2      1      
iter:   5  10:28:24  -5.98  -4.50  -458.019743    3      1      
iter:   6  10:30:32  -6.16  -4.77  -458.019169    3      1      
iter:   7  10:32:40  -6.53  -4.92  -458.018969    3      1      
iter:   8  10:34:46  -7.39  -4.89  -458.019118    2      1      
iter:   9  10:36:50  -7.52  -5.02  -458.019154    2      1      

Converged after 9 iterations.

Dipole moment: (-61.896415, -49.096539, -0.363101) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.562391
Potential:     -744.046371
External:        +0.000000
XC:            -512.809576
Entropy (-ST):   -0.319906
Local:          +19.434355
--------------------------
Free energy:   -458.179107
Extrapolated:  -458.019154

Fermi level: -6.77321

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08603    0.21290
  0   319     -7.08552    0.21285
  0   320     -6.75720    0.10223
  0   321     -6.71838    0.08139

  1   318     -7.10350    0.42868
  1   319     -7.08568    0.42573
  1   320     -6.73900    0.18457
  1   321     -6.56551    0.04949



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41612
  1 Sn   -0.00000    0.00628   -2.42867
  2 Sn   -0.00000    0.01025    1.44773
  3 O    -2.38625   -0.00170   -0.71167
  4 O     2.38625   -0.00170   -0.71167
  5 O     0.00000   -0.00792    0.01695
  6 O     0.00000   -0.00346    0.34420
  7 Sn   -0.00000    0.00641    0.70103
  8 Sn   -0.00000    0.01624    0.35385
  9 O    -0.91597    0.05472    0.03182
 10 O     0.91597    0.05472    0.03182
 11 O     0.00000   -0.00321   -0.36629
 12 O    -0.00000    0.00858   -0.00571
 13 Sn   -0.00000    0.01247    0.00228
 14 Sn    0.00000   -0.00792   -0.01144
 15 O    -0.01380   -0.00208    0.00329
 16 O     0.01380   -0.00208    0.00329
 17 O    -0.00000    0.00651    0.00164
 18 O    -0.00000    0.00436   -0.00932
 19 Sn    0.00000   -0.01311    0.03201
 20 Ir    0.00000   -0.04862    0.01730
 21 O     0.00922    0.00644   -0.00513
 22 O    -0.00922    0.00644   -0.00513
 23 O     0.00000   -0.00384   -0.02204
 24 O    -0.00000    0.00044    1.38011
 25 Sn    0.00000   -0.01728   -2.39034
 26 Sn    0.00000   -0.00243    1.39922
 27 O    -2.40861   -0.02104   -0.72908
 28 O     2.40861   -0.02104   -0.72908
 29 O    -0.00000    0.00419   -0.02074
 30 O    -0.00000    0.00680    0.40175
 31 Sn    0.00000   -0.02610    0.70615
 32 Sn    0.00000   -0.10642    0.11220
 33 O    -0.97316   -0.05501    0.02766
 34 O     0.97316   -0.05501    0.02766
 35 O     0.00000   -0.05649   -0.48063
 36 O    -0.00000    0.00610   -0.00737
 37 Sn    0.00000   -0.01531   -0.00925
 38 Sn   -0.00000    0.00127   -0.00034
 39 O    -0.00224    0.01289   -0.00923
 40 O     0.00224    0.01289   -0.00923
 41 O    -0.00000    0.01306    0.02278
 42 O     0.00000   -0.00266   -0.01231
 43 Sn   -0.00000    0.01515    0.05135
 44 Sn   -0.00000    0.01831   -0.19424
 45 O    -0.00834   -0.01351    0.01886
 46 O     0.00834   -0.01351    0.01886
 47 O     0.00000   -0.01205   -0.03936
 48 O     0.00000   -0.00251    1.41994
 49 Sn   -0.00000    0.01097   -2.39682
 50 Sn    0.00000   -0.00772    1.43807
 51 O    -2.40819    0.02279   -0.72733
 52 O     2.40819    0.02279   -0.72733
 53 O    -0.00000    0.00296    0.03141
 54 O     0.00000   -0.00353    0.35064
 55 Sn   -0.00000    0.02032    0.71854
 56 Sn   -0.00000    0.07744    0.12677
 57 O    -0.98911   -0.01644    0.07352
 58 O     0.98911   -0.01644    0.07352
 59 O    -0.00000    0.03393   -0.40148
 60 O     0.00000   -0.02863    0.00179
 61 Sn   -0.00000    0.00935   -0.00258
 62 Sn   -0.00000    0.00420   -0.00345
 63 O     0.01074   -0.01000   -0.01388
 64 O    -0.01074   -0.01000   -0.01388
 65 O     0.00000   -0.01909    0.01527
 66 O     0.00000   -0.00240   -0.00850
 67 Sn   -0.00000    0.00502    0.05999
 68 Sn   -0.00000    0.04877    0.04132
 69 O    -0.02639   -0.02667    0.03302
 70 O     0.02639   -0.02667    0.03302
 71 O    -0.00000    0.00843   -0.02302
 72 N    -0.00000    0.09019   -0.05947
 73 N     0.00000   -0.07228    0.07309
 74 O     0.00000   -0.00880   -0.05853

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.929103   26.254905    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.258482   27.132898    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.608508   24.149656    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:59:44  -4.80   +inf  -458.023696    3      1      
iter:   2  11:01:54  -5.50  -4.06  -458.015474    3      1      
iter:   3  11:04:00  -5.93  -4.04  -458.020200    3      1      
iter:   4  11:06:11  -6.18  -4.52  -458.019376    3      1      
iter:   5  11:08:19  -6.53  -4.93  -458.019655    2      1      
iter:   6  11:10:28  -6.69  -4.95  -458.019320    3      1      
iter:   7  11:12:36  -6.94  -5.13  -458.019375    2      1      
iter:   8  11:14:41  -7.44  -5.27  -458.019442    2      1      

Converged after 8 iterations.

Dipole moment: (-61.896412, -49.097734, -0.358104) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.470627
Potential:     -743.965902
External:        +0.000000
XC:            -512.795898
Entropy (-ST):   -0.319602
Local:          +19.431531
--------------------------
Free energy:   -458.179243
Extrapolated:  -458.019442

Fermi level: -6.76915

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08236    0.21293
  0   319     -7.08185    0.21289
  0   320     -6.75328    0.10231
  0   321     -6.71421    0.08134

  1   318     -7.09981    0.42874
  1   319     -7.08203    0.42581
  1   320     -6.73484    0.18447
  1   321     -6.56134    0.04945



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41559
  1 Sn   -0.00000    0.00627   -2.42885
  2 Sn   -0.00000    0.01025    1.44710
  3 O    -2.38608   -0.00170   -0.71223
  4 O     2.38608   -0.00170   -0.71223
  5 O     0.00000   -0.00792    0.01653
  6 O     0.00000   -0.00346    0.34396
  7 Sn   -0.00000    0.00641    0.70099
  8 Sn   -0.00000    0.01623    0.35376
  9 O    -0.91605    0.05470    0.03170
 10 O     0.91605    0.05470    0.03170
 11 O     0.00000   -0.00320   -0.36620
 12 O    -0.00000    0.00859   -0.00570
 13 Sn   -0.00000    0.01261    0.00207
 14 Sn    0.00000   -0.00797   -0.01207
 15 O    -0.01383   -0.00207    0.00363
 16 O     0.01383   -0.00207    0.00363
 17 O    -0.00000    0.00652    0.00175
 18 O    -0.00000    0.00440   -0.00911
 19 Sn    0.00000   -0.01357    0.03347
 20 Ir    0.00000   -0.04826   -0.00577
 21 O     0.00968    0.00608   -0.00529
 22 O    -0.00968    0.00608   -0.00529
 23 O     0.00000   -0.00290   -0.01805
 24 O    -0.00000    0.00044    1.37958
 25 Sn    0.00000   -0.01727   -2.39052
 26 Sn    0.00000   -0.00243    1.39859
 27 O    -2.40845   -0.02104   -0.72965
 28 O     2.40845   -0.02104   -0.72965
 29 O    -0.00000    0.00420   -0.02117
 30 O    -0.00000    0.00680    0.40152
 31 Sn    0.00000   -0.02612    0.70610
 32 Sn    0.00000   -0.10645    0.11210
 33 O    -0.97325   -0.05500    0.02753
 34 O     0.97325   -0.05500    0.02753
 35 O     0.00000   -0.05649   -0.48051
 36 O    -0.00000    0.00612   -0.00717
 37 Sn    0.00000   -0.01550   -0.00958
 38 Sn   -0.00000    0.00133   -0.00103
 39 O    -0.00230    0.01291   -0.00889
 40 O     0.00230    0.01291   -0.00889
 41 O    -0.00000    0.01304    0.02319
 42 O     0.00000   -0.00271   -0.01190
 43 Sn   -0.00000    0.01518    0.05448
 44 Sn   -0.00000    0.01802   -0.18923
 45 O    -0.00830   -0.01309    0.02042
 46 O     0.00830   -0.01309    0.02042
 47 O     0.00000   -0.01269   -0.03468
 48 O     0.00000   -0.00252    1.41941
 49 Sn   -0.00000    0.01096   -2.39700
 50 Sn    0.00000   -0.00772    1.43743
 51 O    -2.40803    0.02279   -0.72790
 52 O     2.40803    0.02279   -0.72790
 53 O    -0.00000    0.00295    0.03098
 54 O     0.00000   -0.00354    0.35041
 55 Sn   -0.00000    0.02032    0.71843
 56 Sn   -0.00000    0.07747    0.12667
 57 O    -0.98920   -0.01644    0.07340
 58 O     0.98920   -0.01644    0.07340
 59 O    -0.00000    0.03392   -0.40137
 60 O     0.00000   -0.02865    0.00195
 61 Sn   -0.00000    0.00939   -0.00286
 62 Sn   -0.00000    0.00419   -0.00400
 63 O     0.01066   -0.01003   -0.01361
 64 O    -0.01066   -0.01003   -0.01361
 65 O     0.00000   -0.01913    0.01565
 66 O     0.00000   -0.00239   -0.00820
 67 Sn   -0.00000    0.00539    0.06269
 68 Sn   -0.00000    0.04895    0.04428
 69 O    -0.02646   -0.02701    0.03489
 70 O     0.02646   -0.02701    0.03489
 71 O    -0.00000    0.00817   -0.01988
 72 N    -0.00000    0.04880   -0.01409
 73 N     0.00000   -0.02212    0.00943
 74 O     0.00000   -0.00339   -0.02474

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.931568   26.254508    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.260469   27.131808    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.608288   24.148738    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:44:19  -4.61   +inf  -458.025185    3      1      
iter:   2  11:46:29  -5.27  -3.91  -458.013619    3      1      
iter:   3  11:48:39  -5.74  -3.89  -458.020017    3      1      
iter:   4  11:50:46  -5.91  -4.47  -458.019281    2      1      
iter:   5  11:52:54  -6.09  -4.74  -458.019946    3      1      
iter:   6  11:55:00  -6.57  -4.91  -458.019549    2      1      
iter:   7  11:57:05  -6.97  -5.09  -458.019250    2      1      
iter:   8  11:59:08  -7.51  -5.06  -458.019426    2      1      

Converged after 8 iterations.

Dipole moment: (-61.896429, -49.098211, -0.358591) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.638705
Potential:     -744.109670
External:        +0.000000
XC:            -512.821144
Entropy (-ST):   -0.319877
Local:          +19.432621
--------------------------
Free energy:   -458.179364
Extrapolated:  -458.019426

Fermi level: -6.76953

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08218    0.21288
  0   319     -7.08166    0.21284
  0   320     -6.75369    0.10233
  0   321     -6.71467    0.08138

  1   318     -7.09966    0.42866
  1   319     -7.08182    0.42570
  1   320     -6.73532    0.18457
  1   321     -6.56183    0.04949



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41556
  1 Sn   -0.00000    0.00628   -2.42874
  2 Sn   -0.00000    0.01025    1.44781
  3 O    -2.38594   -0.00170   -0.71110
  4 O     2.38594   -0.00170   -0.71110
  5 O     0.00000   -0.00792    0.01751
  6 O     0.00000   -0.00346    0.34458
  7 Sn   -0.00000    0.00641    0.70083
  8 Sn   -0.00000    0.01623    0.35382
  9 O    -0.91593    0.05469    0.03200
 10 O     0.91593    0.05469    0.03200
 11 O     0.00000   -0.00320   -0.36593
 12 O    -0.00000    0.00859   -0.00560
 13 Sn   -0.00000    0.01273    0.00183
 14 Sn    0.00000   -0.00799   -0.01219
 15 O    -0.01382   -0.00209    0.00360
 16 O     0.01382   -0.00209    0.00360
 17 O    -0.00000    0.00659    0.00203
 18 O    -0.00000    0.00445   -0.00880
 19 Sn    0.00000   -0.01336    0.03162
 20 Ir    0.00000   -0.04883   -0.04593
 21 O     0.00979    0.00543   -0.00654
 22 O    -0.00979    0.00543   -0.00654
 23 O     0.00000   -0.00339   -0.02106
 24 O    -0.00000    0.00044    1.37955
 25 Sn    0.00000   -0.01728   -2.39040
 26 Sn    0.00000   -0.00244    1.39930
 27 O    -2.40830   -0.02104   -0.72852
 28 O     2.40830   -0.02104   -0.72852
 29 O    -0.00000    0.00420   -0.02018
 30 O    -0.00000    0.00680    0.40215
 31 Sn    0.00000   -0.02611    0.70594
 32 Sn    0.00000   -0.10644    0.11201
 33 O    -0.97313   -0.05499    0.02784
 34 O     0.97313   -0.05499    0.02784
 35 O     0.00000   -0.05648   -0.48024
 36 O    -0.00000    0.00612   -0.00689
 37 Sn    0.00000   -0.01562   -0.00989
 38 Sn   -0.00000    0.00124   -0.00116
 39 O    -0.00228    0.01294   -0.00890
 40 O     0.00228    0.01294   -0.00890
 41 O    -0.00000    0.01296    0.02352
 42 O     0.00000   -0.00273   -0.01187
 43 Sn   -0.00000    0.01513    0.05155
 44 Sn   -0.00000    0.01881   -0.19421
 45 O    -0.00848   -0.01304    0.01893
 46 O     0.00848   -0.01304    0.01893
 47 O     0.00000   -0.01247   -0.03791
 48 O     0.00000   -0.00252    1.41937
 49 Sn   -0.00000    0.01097   -2.39689
 50 Sn    0.00000   -0.00772    1.43814
 51 O    -2.40789    0.02279   -0.72676
 52 O     2.40789    0.02279   -0.72676
 53 O    -0.00000    0.00296    0.03197
 54 O     0.00000   -0.00354    0.35103
 55 Sn   -0.00000    0.02032    0.71832
 56 Sn   -0.00000    0.07747    0.12659
 57 O    -0.98910   -0.01644    0.07371
 58 O     0.98910   -0.01644    0.07371
 59 O    -0.00000    0.03391   -0.40110
 60 O     0.00000   -0.02867    0.00221
 61 Sn   -0.00000    0.00944   -0.00322
 62 Sn   -0.00000    0.00430   -0.00417
 63 O     0.01071   -0.01004   -0.01364
 64 O    -0.01071   -0.01004   -0.01364
 65 O     0.00000   -0.01910    0.01587
 66 O     0.00000   -0.00241   -0.00818
 67 Sn   -0.00000    0.00527    0.06033
 68 Sn   -0.00000    0.04875    0.04057
 69 O    -0.02651   -0.02684    0.03359
 70 O     0.02651   -0.02684    0.03359
 71 O    -0.00000    0.00843   -0.02224
 72 N    -0.00000    0.05965   -0.05496
 73 N     0.00000   -0.02998    0.02595
 74 O     0.00000   -0.00281    0.01105

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.932245   26.254031    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.260737   27.131474    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.608258   24.148552    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:26:43  -5.51   +inf  -458.024983    3      1      
iter:   2  12:28:52  -5.68  -4.03  -458.014760    3      1      
iter:   3  12:31:03  -5.99  -3.98  -458.020593    3      1      
iter:   4  12:33:10  -6.46  -4.60  -458.019486    3      1      
iter:   5  12:35:20  -6.84  -5.15  -458.019702    2      1      
iter:   6  12:37:28  -7.39  -5.24  -458.019671    2      1      
iter:   7  12:39:37  -7.23  -5.45  -458.019621    2      1      
iter:   8  12:41:48  -8.03  -5.48  -458.019637    2      1      

Converged after 8 iterations.

Dipole moment: (-61.896425, -49.098685, -0.356965) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.577680
Potential:     -744.058015
External:        +0.000000
XC:            -512.810413
Entropy (-ST):   -0.319553
Local:          +19.430887
--------------------------
Free energy:   -458.179413
Extrapolated:  -458.019637

Fermi level: -6.76812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08127    0.21293
  0   319     -7.08076    0.21288
  0   320     -6.75244    0.10242
  0   321     -6.71316    0.08133

  1   318     -7.09873    0.42873
  1   319     -7.08093    0.42579
  1   320     -6.73381    0.18447
  1   321     -6.56029    0.04943



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41546
  1 Sn   -0.00000    0.00628   -2.42884
  2 Sn   -0.00000    0.01025    1.44716
  3 O    -2.38587   -0.00170   -0.71192
  4 O     2.38587   -0.00170   -0.71192
  5 O     0.00000   -0.00793    0.01684
  6 O     0.00000   -0.00346    0.34427
  7 Sn   -0.00000    0.00641    0.70076
  8 Sn   -0.00000    0.01623    0.35365
  9 O    -0.91601    0.05469    0.03183
 10 O     0.91601    0.05469    0.03183
 11 O     0.00000   -0.00320   -0.36594
 12 O    -0.00000    0.00858   -0.00568
 13 Sn   -0.00000    0.01286    0.00173
 14 Sn    0.00000   -0.00798   -0.01242
 15 O    -0.01383   -0.00207    0.00372
 16 O     0.01383   -0.00207    0.00372
 17 O    -0.00000    0.00661    0.00128
 18 O    -0.00000    0.00445   -0.00892
 19 Sn    0.00000   -0.01354    0.03297
 20 Ir    0.00000   -0.04882   -0.04689
 21 O     0.00982    0.00556   -0.00543
 22 O    -0.00982    0.00556   -0.00543
 23 O     0.00000   -0.00300   -0.01884
 24 O    -0.00000    0.00044    1.37945
 25 Sn    0.00000   -0.01727   -2.39051
 26 Sn    0.00000   -0.00244    1.39866
 27 O    -2.40824   -0.02104   -0.72933
 28 O     2.40824   -0.02104   -0.72933
 29 O    -0.00000    0.00420   -0.02086
 30 O    -0.00000    0.00681    0.40184
 31 Sn    0.00000   -0.02612    0.70587
 32 Sn    0.00000   -0.10646    0.11187
 33 O    -0.97320   -0.05498    0.02766
 34 O     0.97320   -0.05498    0.02766
 35 O     0.00000   -0.05649   -0.48025
 36 O    -0.00000    0.00612   -0.00691
 37 Sn    0.00000   -0.01579   -0.00994
 38 Sn   -0.00000    0.00131   -0.00137
 39 O    -0.00229    0.01291   -0.00878
 40 O     0.00229    0.01291   -0.00878
 41 O    -0.00000    0.01298    0.02357
 42 O     0.00000   -0.00276   -0.01184
 43 Sn   -0.00000    0.01515    0.05349
 44 Sn   -0.00000    0.01875   -0.19087
 45 O    -0.00850   -0.01302    0.02043
 46 O     0.00850   -0.01302    0.02043
 47 O     0.00000   -0.01263   -0.03549
 48 O     0.00000   -0.00254    1.41928
 49 Sn   -0.00000    0.01096   -2.39701
 50 Sn    0.00000   -0.00772    1.43749
 51 O    -2.40782    0.02279   -0.72758
 52 O     2.40782    0.02279   -0.72758
 53 O    -0.00000    0.00296    0.03130
 54 O     0.00000   -0.00354    0.35072
 55 Sn   -0.00000    0.02033    0.71821
 56 Sn   -0.00000    0.07749    0.12646
 57 O    -0.98917   -0.01644    0.07353
 58 O     0.98917   -0.01644    0.07353
 59 O    -0.00000    0.03392   -0.40112
 60 O     0.00000   -0.02866    0.00219
 61 Sn   -0.00000    0.00944   -0.00318
 62 Sn   -0.00000    0.00423   -0.00430
 63 O     0.01070   -0.01003   -0.01352
 64 O    -0.01070   -0.01003   -0.01352
 65 O     0.00000   -0.01913    0.01592
 66 O     0.00000   -0.00238   -0.00813
 67 Sn   -0.00000    0.00540    0.06204
 68 Sn   -0.00000    0.04883    0.04327
 69 O    -0.02653   -0.02701    0.03459
 70 O     0.02653   -0.02701    0.03459
 71 O    -0.00000    0.00820   -0.02041
 72 N    -0.00000    0.04097   -0.01605
 73 N    -0.00000    0.01311   -0.01108
 74 O     0.00000   -0.00120    0.02145

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.934144   26.253350    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.262307   27.130126    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.608145   24.148246    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:04:03  -4.77   +inf  -458.023211    3      1      
iter:   2  13:06:11  -5.56  -4.10  -458.016000    3      1      
iter:   3  13:08:19  -6.04  -4.09  -458.019988    3      1      
iter:   4  13:10:28  -6.15  -4.66  -458.019586    2      1      
iter:   5  13:12:38  -6.36  -4.90  -458.019954    2      1      
iter:   6  13:14:45  -6.77  -5.11  -458.019703    2      1      
iter:   7  13:16:54  -7.16  -5.23  -458.019626    2      1      
iter:   8  13:19:01  -7.77  -5.22  -458.019690    2      1      

Converged after 8 iterations.

Dipole moment: (-61.896423, -49.098673, -0.358054) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.690928
Potential:     -744.154147
External:        +0.000000
XC:            -512.828418
Entropy (-ST):   -0.319707
Local:          +19.431801
--------------------------
Free energy:   -458.179543
Extrapolated:  -458.019690

Fermi level: -6.76896

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08184    0.21290
  0   319     -7.08133    0.21286
  0   320     -6.75324    0.10239
  0   321     -6.71405    0.08135

  1   318     -7.09932    0.42869
  1   319     -7.08149    0.42574
  1   320     -6.73471    0.18453
  1   321     -6.56118    0.04946



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41582
  1 Sn   -0.00000    0.00628   -2.42876
  2 Sn   -0.00000    0.01025    1.44778
  3 O    -2.38595   -0.00170   -0.71141
  4 O     2.38595   -0.00170   -0.71141
  5 O     0.00000   -0.00792    0.01721
  6 O     0.00000   -0.00346    0.34444
  7 Sn   -0.00000    0.00641    0.70070
  8 Sn   -0.00000    0.01623    0.35366
  9 O    -0.91596    0.05469    0.03191
 10 O     0.91596    0.05469    0.03191
 11 O     0.00000   -0.00319   -0.36592
 12 O    -0.00000    0.00859   -0.00566
 13 Sn   -0.00000    0.01287    0.00164
 14 Sn    0.00000   -0.00800   -0.01246
 15 O    -0.01380   -0.00208    0.00358
 16 O     0.01380   -0.00208    0.00358
 17 O    -0.00000    0.00665    0.00143
 18 O    -0.00000    0.00448   -0.00891
 19 Sn    0.00000   -0.01344    0.03165
 20 Ir    0.00000   -0.04936   -0.06191
 21 O     0.00985    0.00520   -0.00624
 22 O    -0.00985    0.00520   -0.00624
 23 O     0.00000   -0.00343   -0.02106
 24 O    -0.00000    0.00044    1.37980
 25 Sn    0.00000   -0.01728   -2.39043
 26 Sn    0.00000   -0.00244    1.39927
 27 O    -2.40832   -0.02104   -0.72883
 28 O     2.40832   -0.02104   -0.72883
 29 O    -0.00000    0.00420   -0.02048
 30 O    -0.00000    0.00680    0.40200
 31 Sn    0.00000   -0.02612    0.70581
 32 Sn    0.00000   -0.10645    0.11180
 33 O    -0.97315   -0.05498    0.02774
 34 O     0.97315   -0.05498    0.02774
 35 O     0.00000   -0.05649   -0.48023
 36 O    -0.00000    0.00612   -0.00687
 37 Sn    0.00000   -0.01579   -0.01011
 38 Sn   -0.00000    0.00127   -0.00135
 39 O    -0.00227    0.01294   -0.00890
 40 O     0.00227    0.01294   -0.00890
 41 O    -0.00000    0.01296    0.02366
 42 O     0.00000   -0.00275   -0.01187
 43 Sn   -0.00000    0.01516    0.05130
 44 Sn   -0.00000    0.01925   -0.19467
 45 O    -0.00855   -0.01304    0.01931
 46 O     0.00855   -0.01304    0.01931
 47 O     0.00000   -0.01243   -0.03806
 48 O     0.00000   -0.00253    1.41962
 49 Sn   -0.00000    0.01096   -2.39691
 50 Sn    0.00000   -0.00772    1.43811
 51 O    -2.40790    0.02279   -0.72707
 52 O     2.40790    0.02279   -0.72707
 53 O    -0.00000    0.00295    0.03168
 54 O     0.00000   -0.00354    0.35088
 55 Sn   -0.00000    0.02033    0.71819
 56 Sn   -0.00000    0.07748    0.12639
 57 O    -0.98913   -0.01644    0.07362
 58 O     0.98913   -0.01644    0.07362
 59 O    -0.00000    0.03391   -0.40109
 60 O     0.00000   -0.02868    0.00222
 61 Sn   -0.00000    0.00947   -0.00331
 62 Sn   -0.00000    0.00429   -0.00435
 63 O     0.01074   -0.01005   -0.01362
 64 O    -0.01074   -0.01005   -0.01362
 65 O     0.00000   -0.01915    0.01596
 66 O     0.00000   -0.00243   -0.00824
 67 Sn   -0.00000    0.00531    0.06008
 68 Sn   -0.00000    0.04869    0.04050
 69 O    -0.02653   -0.02682    0.03350
 70 O     0.02653   -0.02682    0.03350
 71 O    -0.00000    0.00842   -0.02230
 72 N    -0.00000    0.05289   -0.05608
 73 N     0.00000   -0.00416    0.01813
 74 O     0.00000   -0.00153    0.03278

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.936236   26.252395    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.263947   27.128815    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.608010   24.148041    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:39:18  -4.71   +inf  -458.024790    3      1      
iter:   2  13:41:29  -5.44  -4.04  -458.015246    3      1      
iter:   3  13:43:39  -5.88  -4.00  -458.020556    3      1      
iter:   4  13:45:51  -6.16  -4.69  -458.019631    2      1      
iter:   5  13:48:01  -6.41  -4.94  -458.020035    2      1      
iter:   6  13:50:09  -6.98  -5.29  -458.019818    2      1      
iter:   7  13:52:17  -7.30  -5.29  -458.019943    2      1      
iter:   8  13:54:26  -7.66  -5.48  -458.020031    2      1      

Converged after 8 iterations.

Dipole moment: (-61.896429, -49.098790, -0.357022) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.708715
Potential:     -744.168771
External:        +0.000000
XC:            -512.831313
Entropy (-ST):   -0.319371
Local:          +19.431025
--------------------------
Free energy:   -458.179716
Extrapolated:  -458.020031

Fermi level: -6.76791

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08126    0.21295
  0   319     -7.08075    0.21290
  0   320     -6.75233    0.10247
  0   321     -6.71289    0.08129

  1   318     -7.09871    0.42876
  1   319     -7.08092    0.42583
  1   320     -6.73354    0.18441
  1   321     -6.56002    0.04941



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41620
  1 Sn   -0.00000    0.00628   -2.42857
  2 Sn   -0.00000    0.01025    1.44793
  3 O    -2.38599   -0.00170   -0.71186
  4 O     2.38599   -0.00170   -0.71186
  5 O     0.00000   -0.00792    0.01674
  6 O     0.00000   -0.00346    0.34424
  7 Sn   -0.00000    0.00641    0.70067
  8 Sn   -0.00000    0.01622    0.35341
  9 O    -0.91603    0.05468    0.03188
 10 O     0.91603    0.05468    0.03188
 11 O     0.00000   -0.00319   -0.36583
 12 O    -0.00000    0.00859   -0.00561
 13 Sn   -0.00000    0.01299    0.00158
 14 Sn    0.00000   -0.00804   -0.01256
 15 O    -0.01386   -0.00208    0.00378
 16 O     0.01386   -0.00208    0.00378
 17 O    -0.00000    0.00666    0.00158
 18 O    -0.00000    0.00450   -0.00855
 19 Sn    0.00000   -0.01353    0.03189
 20 Ir    0.00000   -0.04941   -0.06794
 21 O     0.00993    0.00538   -0.00655
 22 O    -0.00993    0.00538   -0.00655
 23 O     0.00000   -0.00322   -0.02017
 24 O    -0.00000    0.00044    1.38019
 25 Sn    0.00000   -0.01728   -2.39023
 26 Sn    0.00000   -0.00244    1.39942
 27 O    -2.40836   -0.02104   -0.72927
 28 O     2.40836   -0.02104   -0.72927
 29 O    -0.00000    0.00420   -0.02094
 30 O    -0.00000    0.00681    0.40181
 31 Sn    0.00000   -0.02612    0.70578
 32 Sn    0.00000   -0.10646    0.11157
 33 O    -0.97322   -0.05497    0.02771
 34 O     0.97322   -0.05497    0.02771
 35 O     0.00000   -0.05648   -0.48013
 36 O    -0.00000    0.00613   -0.00666
 37 Sn    0.00000   -0.01593   -0.01027
 38 Sn   -0.00000    0.00130   -0.00145
 39 O    -0.00233    0.01296   -0.00871
 40 O     0.00233    0.01296   -0.00871
 41 O    -0.00000    0.01295    0.02398
 42 O     0.00000   -0.00279   -0.01139
 43 Sn   -0.00000    0.01508    0.05198
 44 Sn   -0.00000    0.01932   -0.19380
 45 O    -0.00870   -0.01344    0.01958
 46 O     0.00870   -0.01344    0.01958
 47 O     0.00000   -0.01269   -0.03688
 48 O     0.00000   -0.00253    1.42000
 49 Sn   -0.00000    0.01096   -2.39672
 50 Sn    0.00000   -0.00772    1.43826
 51 O    -2.40794    0.02279   -0.72751
 52 O     2.40794    0.02279   -0.72751
 53 O    -0.00000    0.00295    0.03122
 54 O     0.00000   -0.00355    0.35069
 55 Sn   -0.00000    0.02033    0.71813
 56 Sn   -0.00000    0.07749    0.12617
 57 O    -0.98920   -0.01645    0.07360
 58 O     0.98920   -0.01645    0.07360
 59 O    -0.00000    0.03390   -0.40100
 60 O     0.00000   -0.02869    0.00240
 61 Sn   -0.00000    0.00949   -0.00352
 62 Sn   -0.00000    0.00430   -0.00441
 63 O     0.01067   -0.01007   -0.01346
 64 O    -0.01067   -0.01007   -0.01346
 65 O     0.00000   -0.01916    0.01627
 66 O     0.00000   -0.00240   -0.00778
 67 Sn   -0.00000    0.00547    0.06039
 68 Sn   -0.00000    0.04869    0.04081
 69 O    -0.02635   -0.02685    0.03380
 70 O     0.02635   -0.02685    0.03380
 71 O    -0.00000    0.00845   -0.02153
 72 N    -0.00000    0.04166   -0.06685
 73 N    -0.00000    0.01397    0.00512
 74 O    -0.00000    0.00123    0.04505

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.938393   26.251347    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.265740   27.127394    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.607880   24.147881    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:16:51  -4.67   +inf  -458.019400    3      1      
iter:   2  14:18:56  -5.60  -4.45  -458.020871    3      1      
iter:   3  14:21:03  -6.20  -4.54  -458.019704    2      1      
iter:   4  14:23:08  -6.01  -4.67  -458.020189    3      1      
iter:   5  14:25:17  -6.63  -5.02  -458.020237    2      1      
iter:   6  14:27:26  -6.72  -5.24  -458.020208    2      1      
iter:   7  14:29:35  -7.31  -5.36  -458.020046    2      1      
iter:   8  14:31:46  -7.46  -5.36  -458.020075    2      1      

Converged after 8 iterations.

Dipole moment: (-61.896423, -49.099036, -0.356881) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.731679
Potential:     -744.186489
External:        +0.000000
XC:            -512.836286
Entropy (-ST):   -0.319680
Local:          +19.430862
--------------------------
Free energy:   -458.179915
Extrapolated:  -458.020075

Fermi level: -6.76802

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08090    0.21290
  0   319     -7.08039    0.21286
  0   320     -6.75238    0.10244
  0   321     -6.71310    0.08134

  1   318     -7.09839    0.42869
  1   319     -7.08055    0.42574
  1   320     -6.73376    0.18452
  1   321     -6.56022    0.04945



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41545
  1 Sn   -0.00000    0.00627   -2.42887
  2 Sn   -0.00000    0.01025    1.44745
  3 O    -2.38585   -0.00170   -0.71144
  4 O     2.38585   -0.00170   -0.71144
  5 O     0.00000   -0.00792    0.01725
  6 O     0.00000   -0.00346    0.34446
  7 Sn   -0.00000    0.00641    0.70061
  8 Sn   -0.00000    0.01622    0.35363
  9 O    -0.91595    0.05468    0.03184
 10 O     0.91595    0.05468    0.03184
 11 O     0.00000   -0.00319   -0.36596
 12 O    -0.00000    0.00858   -0.00580
 13 Sn   -0.00000    0.01294    0.00161
 14 Sn    0.00000   -0.00804   -0.01262
 15 O    -0.01380   -0.00209    0.00358
 16 O     0.01380   -0.00209    0.00358
 17 O    -0.00000    0.00670    0.00106
 18 O    -0.00000    0.00451   -0.00899
 19 Sn    0.00000   -0.01357    0.03199
 20 Ir    0.00000   -0.04967   -0.07533
 21 O     0.01019    0.00484   -0.00631
 22 O    -0.01019    0.00484   -0.00631
 23 O     0.00000   -0.00321   -0.02005
 24 O    -0.00000    0.00043    1.37944
 25 Sn    0.00000   -0.01728   -2.39052
 26 Sn    0.00000   -0.00244    1.39894
 27 O    -2.40822   -0.02104   -0.72886
 28 O     2.40822   -0.02104   -0.72886
 29 O    -0.00000    0.00420   -0.02044
 30 O    -0.00000    0.00681    0.40202
 31 Sn    0.00000   -0.02612    0.70571
 32 Sn    0.00000   -0.10646    0.11175
 33 O    -0.97314   -0.05497    0.02768
 34 O     0.97314   -0.05497    0.02768
 35 O     0.00000   -0.05648   -0.48026
 36 O    -0.00000    0.00613   -0.00689
 37 Sn    0.00000   -0.01588   -0.01024
 38 Sn   -0.00000    0.00131   -0.00156
 39 O    -0.00227    0.01296   -0.00891
 40 O     0.00227    0.01296   -0.00891
 41 O    -0.00000    0.01295    0.02369
 42 O     0.00000   -0.00276   -0.01203
 43 Sn   -0.00000    0.01508    0.05192
 44 Sn   -0.00000    0.01952   -0.19369
 45 O    -0.00868   -0.01316    0.02007
 46 O     0.00868   -0.01316    0.02007
 47 O     0.00000   -0.01265   -0.03701
 48 O     0.00000   -0.00254    1.41927
 49 Sn   -0.00000    0.01097   -2.39702
 50 Sn    0.00000   -0.00772    1.43777
 51 O    -2.40780    0.02279   -0.72710
 52 O     2.40780    0.02279   -0.72710
 53 O    -0.00000    0.00295    0.03173
 54 O     0.00000   -0.00355    0.35091
 55 Sn   -0.00000    0.02033    0.71808
 56 Sn   -0.00000    0.07748    0.12636
 57 O    -0.98912   -0.01645    0.07357
 58 O     0.98912   -0.01645    0.07357
 59 O    -0.00000    0.03390   -0.40112
 60 O     0.00000   -0.02869    0.00217
 61 Sn   -0.00000    0.00951   -0.00338
 62 Sn   -0.00000    0.00430   -0.00447
 63 O     0.01075   -0.01006   -0.01362
 64 O    -0.01075   -0.01006   -0.01362
 65 O     0.00000   -0.01919    0.01595
 66 O     0.00000   -0.00244   -0.00834
 67 Sn   -0.00000    0.00551    0.06053
 68 Sn   -0.00000    0.04876    0.04107
 69 O    -0.02651   -0.02683    0.03370
 70 O     0.02651   -0.02683    0.03370
 71 O    -0.00000    0.00842   -0.02155
 72 N    -0.00000    0.03313   -0.06525
 73 N    -0.00000    0.02807    0.01178
 74 O    -0.00000    0.00191    0.05161

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.940535   26.250316    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.267665   27.126070    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.607748   24.147772    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:52:11  -4.66   +inf  -458.025146    3      1      
iter:   2  14:54:21  -5.43  -4.05  -458.015755    3      1      
iter:   3  14:56:31  -5.89  -4.00  -458.020938    3      1      
iter:   4  14:58:42  -6.08  -4.70  -458.019942    2      1      
iter:   5  15:00:52  -6.44  -4.89  -458.020398    2      1      
iter:   6  15:03:03  -7.01  -5.30  -458.020237    2      1      
iter:   7  15:05:12  -7.17  -5.27  -458.020397    2      1      
iter:   8  15:07:20  -7.55  -5.42  -458.020456    2      1      

Converged after 8 iterations.

Dipole moment: (-61.896428, -49.099005, -0.356602) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.763597
Potential:     -744.213696
External:        +0.000000
XC:            -512.841340
Entropy (-ST):   -0.319330
Local:          +19.430648
--------------------------
Free energy:   -458.180122
Extrapolated:  -458.020456

Fermi level: -6.76751

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08090    0.21295
  0   319     -7.08039    0.21290
  0   320     -6.75197    0.10250
  0   321     -6.71248    0.08129

  1   318     -7.09835    0.42876
  1   319     -7.08057    0.42584
  1   320     -6.73314    0.18440
  1   321     -6.55960    0.04940



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41624
  1 Sn   -0.00000    0.00627   -2.42856
  2 Sn   -0.00000    0.01025    1.44794
  3 O    -2.38605   -0.00170   -0.71188
  4 O     2.38605   -0.00170   -0.71188
  5 O     0.00000   -0.00792    0.01675
  6 O     0.00000   -0.00346    0.34425
  7 Sn   -0.00000    0.00641    0.70062
  8 Sn   -0.00000    0.01622    0.35337
  9 O    -0.91603    0.05468    0.03189
 10 O     0.91603    0.05468    0.03189
 11 O     0.00000   -0.00318   -0.36580
 12 O    -0.00000    0.00859   -0.00559
 13 Sn   -0.00000    0.01302    0.00151
 14 Sn    0.00000   -0.00807   -0.01265
 15 O    -0.01385   -0.00206    0.00380
 16 O     0.01385   -0.00206    0.00380
 17 O    -0.00000    0.00673    0.00136
 18 O    -0.00000    0.00455   -0.00848
 19 Sn    0.00000   -0.01358    0.03172
 20 Ir    0.00000   -0.05004   -0.07690
 21 O     0.01014    0.00505   -0.00676
 22 O    -0.01014    0.00505   -0.00676
 23 O     0.00000   -0.00317   -0.02036
 24 O    -0.00000    0.00044    1.38023
 25 Sn    0.00000   -0.01727   -2.39021
 26 Sn    0.00000   -0.00244    1.39942
 27 O    -2.40842   -0.02104   -0.72930
 28 O     2.40842   -0.02104   -0.72930
 29 O    -0.00000    0.00420   -0.02094
 30 O    -0.00000    0.00681    0.40181
 31 Sn    0.00000   -0.02613    0.70572
 32 Sn    0.00000   -0.10646    0.11150
 33 O    -0.97323   -0.05496    0.02772
 34 O     0.97323   -0.05496    0.02772
 35 O     0.00000   -0.05649   -0.48010
 36 O    -0.00000    0.00612   -0.00660
 37 Sn    0.00000   -0.01599   -0.01041
 38 Sn   -0.00000    0.00131   -0.00154
 39 O    -0.00232    0.01295   -0.00867
 40 O     0.00232    0.01295   -0.00867
 41 O    -0.00000    0.01289    0.02408
 42 O     0.00000   -0.00283   -0.01134
 43 Sn   -0.00000    0.01508    0.05160
 44 Sn   -0.00000    0.01971   -0.19422
 45 O    -0.00887   -0.01354    0.01986
 46 O     0.00887   -0.01354    0.01986
 47 O     0.00000   -0.01275   -0.03719
 48 O     0.00000   -0.00252    1.42005
 49 Sn   -0.00000    0.01097   -2.39671
 50 Sn    0.00000   -0.00772    1.43826
 51 O    -2.40800    0.02279   -0.72754
 52 O     2.40800    0.02279   -0.72754
 53 O    -0.00000    0.00295    0.03122
 54 O     0.00000   -0.00355    0.35070
 55 Sn   -0.00000    0.02033    0.71809
 56 Sn   -0.00000    0.07749    0.12611
 57 O    -0.98921   -0.01645    0.07362
 58 O     0.98921   -0.01645    0.07362
 59 O    -0.00000    0.03390   -0.40097
 60 O     0.00000   -0.02869    0.00243
 61 Sn   -0.00000    0.00954   -0.00357
 62 Sn   -0.00000    0.00432   -0.00446
 63 O     0.01068   -0.01009   -0.01343
 64 O    -0.01068   -0.01009   -0.01343
 65 O     0.00000   -0.01917    0.01629
 66 O     0.00000   -0.00239   -0.00778
 67 Sn   -0.00000    0.00552    0.06008
 68 Sn   -0.00000    0.04878    0.04052
 69 O    -0.02638   -0.02686    0.03369
 70 O     0.02638   -0.02686    0.03369
 71 O    -0.00000    0.00847   -0.02171
 72 N    -0.00000    0.02264   -0.07029
 73 N    -0.00000    0.03788    0.01386
 74 O    -0.00000    0.00323    0.05543

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.942758   26.249207    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.269714   27.124761    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.607615   24.147651    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:29:40  -4.62   +inf  -458.019275    3      1      
iter:   2  15:31:44  -5.55  -4.38  -458.021957    3      1      
iter:   3  15:33:54  -6.15  -4.41  -458.020260    3      1      
iter:   4  15:36:03  -5.94  -4.69  -458.020605    3      1      
iter:   5  15:38:13  -6.67  -5.01  -458.020661    2      1      
iter:   6  15:40:23  -6.69  -5.20  -458.020600    2      1      
iter:   7  15:42:31  -7.21  -5.38  -458.020466    2      1      
iter:   8  15:44:40  -7.47  -5.36  -458.020502    2      1      

Converged after 8 iterations.

Dipole moment: (-61.896427, -49.099183, -0.356412) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.777359
Potential:     -744.223733
External:        +0.000000
XC:            -512.844755
Entropy (-ST):   -0.319631
Local:          +19.430443
--------------------------
Free energy:   -458.180317
Extrapolated:  -458.020502

Fermi level: -6.76760

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08052    0.21291
  0   319     -7.08001    0.21286
  0   320     -6.75202    0.10247
  0   321     -6.71266    0.08133

  1   318     -7.09801    0.42870
  1   319     -7.08017    0.42575
  1   320     -6.73332    0.18450
  1   321     -6.55978    0.04944



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41549
  1 Sn   -0.00000    0.00627   -2.42893
  2 Sn   -0.00000    0.01025    1.44741
  3 O    -2.38581   -0.00170   -0.71143
  4 O     2.38581   -0.00170   -0.71143
  5 O     0.00000   -0.00792    0.01728
  6 O     0.00000   -0.00346    0.34450
  7 Sn   -0.00000    0.00641    0.70056
  8 Sn   -0.00000    0.01622    0.35360
  9 O    -0.91594    0.05468    0.03185
 10 O     0.91594    0.05468    0.03185
 11 O     0.00000   -0.00318   -0.36593
 12 O    -0.00000    0.00858   -0.00583
 13 Sn   -0.00000    0.01298    0.00159
 14 Sn    0.00000   -0.00808   -0.01268
 15 O    -0.01381   -0.00209    0.00359
 16 O     0.01381   -0.00209    0.00359
 17 O    -0.00000    0.00677    0.00093
 18 O    -0.00000    0.00456   -0.00894
 19 Sn    0.00000   -0.01363    0.03198
 20 Ir    0.00000   -0.05028   -0.08340
 21 O     0.01040    0.00460   -0.00658
 22 O    -0.01040    0.00460   -0.00658
 23 O     0.00000   -0.00313   -0.02005
 24 O    -0.00000    0.00043    1.37948
 25 Sn    0.00000   -0.01728   -2.39058
 26 Sn    0.00000   -0.00244    1.39890
 27 O    -2.40818   -0.02104   -0.72884
 28 O     2.40818   -0.02104   -0.72884
 29 O    -0.00000    0.00420   -0.02041
 30 O    -0.00000    0.00681    0.40206
 31 Sn    0.00000   -0.02613    0.70566
 32 Sn    0.00000   -0.10646    0.11170
 33 O    -0.97314   -0.05496    0.02768
 34 O     0.97314   -0.05496    0.02768
 35 O     0.00000   -0.05648   -0.48023
 36 O    -0.00000    0.00613   -0.00684
 37 Sn    0.00000   -0.01595   -0.01035
 38 Sn   -0.00000    0.00132   -0.00161
 39 O    -0.00228    0.01298   -0.00888
 40 O     0.00228    0.01298   -0.00888
 41 O    -0.00000    0.01292    0.02379
 42 O     0.00000   -0.00279   -0.01194
 43 Sn   -0.00000    0.01505    0.05187
 44 Sn   -0.00000    0.01989   -0.19365
 45 O    -0.00885   -0.01331    0.02034
 46 O     0.00885   -0.01331    0.02034
 47 O     0.00000   -0.01273   -0.03694
 48 O     0.00000   -0.00254    1.41931
 49 Sn   -0.00000    0.01097   -2.39708
 50 Sn    0.00000   -0.00772    1.43773
 51 O    -2.40776    0.02279   -0.72708
 52 O     2.40776    0.02279   -0.72708
 53 O    -0.00000    0.00295    0.03177
 54 O     0.00000   -0.00355    0.35095
 55 Sn   -0.00000    0.02034    0.71803
 56 Sn   -0.00000    0.07749    0.12631
 57 O    -0.98912   -0.01645    0.07357
 58 O     0.98912   -0.01645    0.07357
 59 O    -0.00000    0.03390   -0.40109
 60 O     0.00000   -0.02870    0.00219
 61 Sn   -0.00000    0.00956   -0.00343
 62 Sn   -0.00000    0.00432   -0.00448
 63 O     0.01075   -0.01008   -0.01360
 64 O    -0.01075   -0.01008   -0.01360
 65 O     0.00000   -0.01922    0.01596
 66 O     0.00000   -0.00245   -0.00829
 67 Sn   -0.00000    0.00560    0.06048
 68 Sn   -0.00000    0.04882    0.04101
 69 O    -0.02648   -0.02685    0.03367
 70 O     0.02648   -0.02685    0.03367
 71 O    -0.00000    0.00842   -0.02154
 72 N    -0.00000    0.00748   -0.06003
 73 N    -0.00000    0.03933    0.02473
 74 O    -0.00000    0.00426    0.06174

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.944901   26.248124    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.271873   27.123536    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.607490   24.147603    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:07:15  -4.63   +inf  -458.024748    2      1      
iter:   2  16:09:21  -5.44  -4.11  -458.016790    3      1      
iter:   3  16:11:29  -5.93  -4.07  -458.021225    3      1      
iter:   4  16:13:40  -6.00  -4.72  -458.020252    2      1      
iter:   5  16:15:48  -6.55  -4.88  -458.020690    2      1      
iter:   6  16:17:58  -6.95  -5.23  -458.020617    2      1      
iter:   7  16:20:02  -7.09  -5.30  -458.020795    2      1      
iter:   8  16:22:08  -7.58  -5.37  -458.020808    2      1      

Converged after 8 iterations.

Dipole moment: (-61.896428, -49.099155, -0.356303) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.805706
Potential:     -744.247607
External:        +0.000000
XC:            -512.849573
Entropy (-ST):   -0.319305
Local:          +19.430318
--------------------------
Free energy:   -458.180461
Extrapolated:  -458.020808

Fermi level: -6.76725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08067    0.21295
  0   319     -7.08017    0.21291
  0   320     -6.75175    0.10251
  0   321     -6.71221    0.08128

  1   318     -7.09812    0.42877
  1   319     -7.08034    0.42584
  1   320     -6.73287    0.18439
  1   321     -6.55933    0.04939



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41630
  1 Sn   -0.00000    0.00627   -2.42862
  2 Sn   -0.00000    0.01026    1.44787
  3 O    -2.38606   -0.00170   -0.71191
  4 O     2.38606   -0.00170   -0.71191
  5 O     0.00000   -0.00792    0.01672
  6 O     0.00000   -0.00346    0.34424
  7 Sn   -0.00000    0.00641    0.70058
  8 Sn   -0.00000    0.01622    0.35334
  9 O    -0.91603    0.05468    0.03187
 10 O     0.91603    0.05468    0.03187
 11 O     0.00000   -0.00318   -0.36579
 12 O    -0.00000    0.00859   -0.00560
 13 Sn   -0.00000    0.01303    0.00149
 14 Sn    0.00000   -0.00810   -0.01272
 15 O    -0.01384   -0.00205    0.00379
 16 O     0.01384   -0.00205    0.00379
 17 O    -0.00000    0.00680    0.00118
 18 O    -0.00000    0.00459   -0.00851
 19 Sn    0.00000   -0.01365    0.03173
 20 Ir    0.00000   -0.05060   -0.08256
 21 O     0.01037    0.00475   -0.00699
 22 O    -0.01037    0.00475   -0.00699
 23 O     0.00000   -0.00311   -0.02034
 24 O    -0.00000    0.00043    1.38029
 25 Sn    0.00000   -0.01727   -2.39028
 26 Sn    0.00000   -0.00244    1.39936
 27 O    -2.40843   -0.02104   -0.72933
 28 O     2.40843   -0.02104   -0.72933
 29 O    -0.00000    0.00420   -0.02098
 30 O    -0.00000    0.00681    0.40181
 31 Sn    0.00000   -0.02613    0.70568
 32 Sn    0.00000   -0.10646    0.11144
 33 O    -0.97323   -0.05496    0.02771
 34 O     0.97323   -0.05496    0.02771
 35 O     0.00000   -0.05649   -0.48009
 36 O    -0.00000    0.00612   -0.00659
 37 Sn    0.00000   -0.01603   -0.01049
 38 Sn   -0.00000    0.00133   -0.00162
 39 O    -0.00231    0.01295   -0.00867
 40 O     0.00231    0.01295   -0.00867
 41 O    -0.00000    0.01285    0.02412
 42 O     0.00000   -0.00286   -0.01140
 43 Sn   -0.00000    0.01508    0.05152
 44 Sn   -0.00000    0.02005   -0.19411
 45 O    -0.00904   -0.01363    0.02016
 46 O     0.00904   -0.01363    0.02016
 47 O     0.00000   -0.01280   -0.03723
 48 O     0.00000   -0.00252    1.42011
 49 Sn   -0.00000    0.01097   -2.39678
 50 Sn    0.00000   -0.00772    1.43819
 51 O    -2.40801    0.02279   -0.72757
 52 O     2.40801    0.02279   -0.72757
 53 O    -0.00000    0.00295    0.03119
 54 O     0.00000   -0.00355    0.35069
 55 Sn   -0.00000    0.02034    0.71805
 56 Sn   -0.00000    0.07750    0.12607
 57 O    -0.98921   -0.01645    0.07360
 58 O     0.98921   -0.01645    0.07360
 59 O    -0.00000    0.03390   -0.40096
 60 O     0.00000   -0.02869    0.00242
 61 Sn   -0.00000    0.00958   -0.00357
 62 Sn   -0.00000    0.00432   -0.00449
 63 O     0.01069   -0.01010   -0.01344
 64 O    -0.01069   -0.01010   -0.01344
 65 O     0.00000   -0.01919    0.01625
 66 O     0.00000   -0.00240   -0.00785
 67 Sn   -0.00000    0.00559    0.06005
 68 Sn   -0.00000    0.04886    0.04054
 69 O    -0.02640   -0.02688    0.03363
 70 O     0.02640   -0.02688    0.03363
 71 O    -0.00000    0.00846   -0.02173
 72 N     0.00000   -0.00031   -0.06972
 73 N    -0.00000    0.02158    0.04087
 74 O    -0.00000    0.00532    0.06263

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.947138   26.246860    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.274071   27.122341    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.607363   24.147535    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:44:44  -4.59   +inf  -458.018457    3      1      
iter:   2  16:46:52  -5.48  -4.26  -458.023602    3      1      
iter:   3  16:49:02  -6.04  -4.23  -458.020666    3      1      
iter:   4  16:51:09  -5.84  -4.81  -458.020781    2      1      
iter:   5  16:53:18  -6.78  -5.11  -458.020904    2      1      
iter:   6  16:55:21  -6.85  -5.22  -458.020688    2      1      
iter:   7  16:57:27  -6.99  -5.25  -458.020766    2      1      
iter:   8  16:59:35  -7.61  -5.49  -458.020765    2      1      

Converged after 8 iterations.

Dipole moment: (-61.896437, -49.099268, -0.355882) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.789541
Potential:     -744.233192
External:        +0.000000
XC:            -512.847361
Entropy (-ST):   -0.319552
Local:          +19.430022
--------------------------
Free energy:   -458.180541
Extrapolated:  -458.020765

Fermi level: -6.76720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08021    0.21291
  0   319     -7.07972    0.21287
  0   320     -6.75160    0.10247
  0   321     -6.71223    0.08132

  1   318     -7.09769    0.42871
  1   319     -7.07987    0.42577
  1   320     -6.73290    0.18448
  1   321     -6.55936    0.04943



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41572
  1 Sn   -0.00000    0.00627   -2.42901
  2 Sn   -0.00000    0.01026    1.44724
  3 O    -2.38594   -0.00170   -0.71166
  4 O     2.38594   -0.00170   -0.71166
  5 O     0.00000   -0.00793    0.01711
  6 O     0.00000   -0.00345    0.34439
  7 Sn   -0.00000    0.00641    0.70053
  8 Sn   -0.00000    0.01622    0.35350
  9 O    -0.91597    0.05469    0.03180
 10 O     0.91597    0.05469    0.03180
 11 O     0.00000   -0.00318   -0.36593
 12 O    -0.00000    0.00858   -0.00583
 13 Sn   -0.00000    0.01302    0.00155
 14 Sn    0.00000   -0.00812   -0.01271
 15 O    -0.01383   -0.00207    0.00363
 16 O     0.01383   -0.00207    0.00363
 17 O    -0.00000    0.00684    0.00089
 18 O    -0.00000    0.00461   -0.00885
 19 Sn    0.00000   -0.01371    0.03213
 20 Ir    0.00000   -0.05080   -0.08750
 21 O     0.01063    0.00444   -0.00692
 22 O    -0.01063    0.00444   -0.00692
 23 O     0.00000   -0.00296   -0.01987
 24 O    -0.00000    0.00043    1.37971
 25 Sn    0.00000   -0.01728   -2.39065
 26 Sn    0.00000   -0.00245    1.39872
 27 O    -2.40831   -0.02104   -0.72908
 28 O     2.40831   -0.02104   -0.72908
 29 O    -0.00000    0.00421   -0.02057
 30 O    -0.00000    0.00681    0.40196
 31 Sn    0.00000   -0.02613    0.70562
 32 Sn    0.00000   -0.10646    0.11160
 33 O    -0.97317   -0.05496    0.02763
 34 O     0.97317   -0.05496    0.02763
 35 O     0.00000   -0.05649   -0.48022
 36 O    -0.00000    0.00613   -0.00679
 37 Sn    0.00000   -0.01603   -0.01049
 38 Sn   -0.00000    0.00134   -0.00164
 39 O    -0.00231    0.01297   -0.00883
 40 O     0.00231    0.01297   -0.00883
 41 O    -0.00000    0.01288    0.02388
 42 O     0.00000   -0.00283   -0.01173
 43 Sn   -0.00000    0.01504    0.05219
 44 Sn   -0.00000    0.02017   -0.19298
 45 O    -0.00895   -0.01346    0.02064
 46 O     0.00895   -0.01346    0.02064
 47 O     0.00000   -0.01285   -0.03661
 48 O     0.00000   -0.00253    1.41954
 49 Sn   -0.00000    0.01097   -2.39717
 50 Sn    0.00000   -0.00772    1.43753
 51 O    -2.40788    0.02279   -0.72732
 52 O     2.40788    0.02279   -0.72732
 53 O    -0.00000    0.00295    0.03163
 54 O     0.00000   -0.00355    0.35084
 55 Sn   -0.00000    0.02034    0.71798
 56 Sn   -0.00000    0.07750    0.12624
 57 O    -0.98915   -0.01646    0.07352
 58 O     0.98915   -0.01646    0.07352
 59 O    -0.00000    0.03389   -0.40109
 60 O     0.00000   -0.02870    0.00222
 61 Sn   -0.00000    0.00960   -0.00354
 62 Sn   -0.00000    0.00434   -0.00447
 63 O     0.01071   -0.01010   -0.01357
 64 O    -0.01071   -0.01010   -0.01357
 65 O     0.00000   -0.01924    0.01599
 66 O     0.00000   -0.00245   -0.00816
 67 Sn   -0.00000    0.00568    0.06074
 68 Sn   -0.00000    0.04886    0.04123
 69 O    -0.02641   -0.02692    0.03377
 70 O     0.02641   -0.02692    0.03377
 71 O    -0.00000    0.00837   -0.02135
 72 N     0.00000   -0.02417   -0.05491
 73 N    -0.00000    0.01613    0.03865
 74 O    -0.00000    0.00690    0.06767

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.949266   26.245545    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.276352   27.121083    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.607248   24.147557    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:22:18  -4.59   +inf  -458.023190    2      1      
iter:   2  17:24:21  -5.48  -4.28  -458.018412    3      1      
iter:   3  17:26:28  -6.05  -4.26  -458.021153    3      1      
iter:   4  17:28:34  -5.86  -4.81  -458.020505    2      1      
iter:   5  17:30:44  -6.82  -4.97  -458.020760    2      1      
iter:   6  17:32:54  -6.89  -5.23  -458.020776    2      1      
iter:   7  17:35:03  -7.07  -5.40  -458.020898    2      1      
iter:   8  17:37:12  -7.54  -5.44  -458.020867    2      1      

Converged after 8 iterations.

Dipole moment: (-61.896426, -49.099288, -0.355927) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.797277
Potential:     -744.239616
External:        +0.000000
XC:            -512.848863
Entropy (-ST):   -0.319369
Local:          +19.430019
--------------------------
Free energy:   -458.180552
Extrapolated:  -458.020867

Fermi level: -6.76703

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08034    0.21294
  0   319     -7.07986    0.21290
  0   320     -6.75152    0.10251
  0   321     -6.71201    0.08129

  1   318     -7.09781    0.42875
  1   319     -7.08002    0.42583
  1   320     -6.73267    0.18441
  1   321     -6.55912    0.04940



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41612
  1 Sn   -0.00000    0.00624   -2.42884
  2 Sn   -0.00000    0.01027    1.44762
  3 O    -2.38602   -0.00169   -0.71188
  4 O     2.38602   -0.00169   -0.71188
  5 O     0.00000   -0.00792    0.01676
  6 O     0.00000   -0.00345    0.34427
  7 Sn   -0.00000    0.00641    0.70056
  8 Sn   -0.00000    0.01621    0.35339
  9 O    -0.91601    0.05470    0.03183
 10 O     0.91601    0.05470    0.03183
 11 O     0.00000   -0.00317   -0.36585
 12 O    -0.00000    0.00858   -0.00570
 13 Sn   -0.00000    0.01301    0.00153
 14 Sn    0.00000   -0.00813   -0.01277
 15 O    -0.01382   -0.00205    0.00370
 16 O     0.01382   -0.00205    0.00370
 17 O    -0.00000    0.00685    0.00088
 18 O    -0.00000    0.00463   -0.00871
 19 Sn    0.00000   -0.01375    0.03199
 20 Ir    0.00000   -0.05111   -0.08394
 21 O     0.01064    0.00440   -0.00698
 22 O    -0.01064    0.00440   -0.00698
 23 O     0.00000   -0.00299   -0.02000
 24 O    -0.00000    0.00041    1.38011
 25 Sn    0.00000   -0.01727   -2.39044
 26 Sn    0.00000   -0.00246    1.39909
 27 O    -2.40839   -0.02104   -0.72931
 28 O     2.40839   -0.02104   -0.72931
 29 O    -0.00000    0.00420   -0.02092
 30 O    -0.00000    0.00680    0.40184
 31 Sn    0.00000   -0.02613    0.70566
 32 Sn    0.00000   -0.10646    0.11149
 33 O    -0.97322   -0.05497    0.02766
 34 O     0.97322   -0.05497    0.02766
 35 O     0.00000   -0.05650   -0.48015
 36 O    -0.00000    0.00611   -0.00669
 37 Sn    0.00000   -0.01604   -0.01053
 38 Sn   -0.00000    0.00136   -0.00169
 39 O    -0.00230    0.01296   -0.00875
 40 O     0.00230    0.01296   -0.00875
 41 O    -0.00000    0.01284    0.02400
 42 O     0.00000   -0.00286   -0.01160
 43 Sn   -0.00000    0.01508    0.05188
 44 Sn   -0.00000    0.02027   -0.19322
 45 O    -0.00913   -0.01365    0.02071
 46 O     0.00913   -0.01365    0.02071
 47 O     0.00000   -0.01287   -0.03692
 48 O     0.00000   -0.00252    1.41994
 49 Sn   -0.00000    0.01099   -2.39701
 50 Sn    0.00000   -0.00772    1.43787
 51 O    -2.40796    0.02278   -0.72753
 52 O     2.40796    0.02278   -0.72753
 53 O    -0.00000    0.00295    0.03131
 54 O     0.00000   -0.00355    0.35071
 55 Sn   -0.00000    0.02034    0.71802
 56 Sn   -0.00000    0.07750    0.12614
 57 O    -0.98919   -0.01646    0.07355
 58 O     0.98919   -0.01646    0.07355
 59 O    -0.00000    0.03390   -0.40102
 60 O     0.00000   -0.02869    0.00230
 61 Sn   -0.00000    0.00962   -0.00352
 62 Sn   -0.00000    0.00433   -0.00450
 63 O     0.01071   -0.01011   -0.01350
 64 O    -0.01071   -0.01011   -0.01350
 65 O     0.00000   -0.01923    0.01608
 66 O     0.00000   -0.00244   -0.00804
 67 Sn   -0.00000    0.00569    0.06040
 68 Sn   -0.00000    0.04897    0.04111
 69 O    -0.02644   -0.02691    0.03373
 70 O     0.02644   -0.02691    0.03373
 71 O    -0.00000    0.00842   -0.02153
 72 N     0.00000   -0.03468   -0.06457
 73 N     0.00000   -0.00507    0.04591
 74 O    -0.00000    0.00759    0.06540

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.951329   26.244026    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.278558   27.119804    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.607138   24.147574    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:59:58  -4.58   +inf  -458.019004    3      1      
iter:   2  18:02:08  -5.49  -4.33  -458.022996    3      1      
iter:   3  18:04:18  -6.07  -4.31  -458.020696    3      1      
iter:   4  18:06:28  -5.77  -4.87  -458.020766    2      1      
iter:   5  18:08:37  -6.86  -5.14  -458.020823    2      1      
iter:   6  18:10:44  -7.04  -5.28  -458.020720    2      1      
iter:   7  18:12:48  -7.08  -5.38  -458.020764    2      1      
iter:   8  18:14:53  -7.52  -5.50  -458.020780    2      1      

Converged after 8 iterations.

Dipole moment: (-61.896441, -49.099211, -0.355621) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.774034
Potential:     -744.220180
External:        +0.000000
XC:            -512.844796
Entropy (-ST):   -0.319464
Local:          +19.429893
--------------------------
Free energy:   -458.180512
Extrapolated:  -458.020780

Fermi level: -6.76691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08003    0.21292
  0   319     -7.07956    0.21288
  0   320     -6.75138    0.10250
  0   321     -6.71191    0.08130

  1   318     -7.09752    0.42873
  1   319     -7.07970    0.42579
  1   320     -6.73257    0.18444
  1   321     -6.55905    0.04942



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41583
  1 Sn   -0.00000    0.00622   -2.42905
  2 Sn   -0.00000    0.01027    1.44730
  3 O    -2.38591   -0.00170   -0.71174
  4 O     2.38591   -0.00170   -0.71174
  5 O     0.00000   -0.00793    0.01695
  6 O     0.00000   -0.00345    0.34435
  7 Sn   -0.00000    0.00641    0.70053
  8 Sn   -0.00000    0.01621    0.35346
  9 O    -0.91598    0.05470    0.03180
 10 O     0.91598    0.05470    0.03180
 11 O     0.00000   -0.00317   -0.36591
 12 O    -0.00000    0.00858   -0.00584
 13 Sn   -0.00000    0.01299    0.00157
 14 Sn    0.00000   -0.00815   -0.01268
 15 O    -0.01385   -0.00205    0.00364
 16 O     0.01385   -0.00205    0.00364
 17 O    -0.00000    0.00687    0.00074
 18 O    -0.00000    0.00466   -0.00875
 19 Sn    0.00000   -0.01373    0.03229
 20 Ir    0.00000   -0.05139   -0.08407
 21 O     0.01079    0.00440   -0.00708
 22 O    -0.01079    0.00440   -0.00708
 23 O     0.00000   -0.00289   -0.01987
 24 O    -0.00000    0.00042    1.37983
 25 Sn    0.00000   -0.01726   -2.39063
 26 Sn    0.00000   -0.00247    1.39877
 27 O    -2.40828   -0.02104   -0.72917
 28 O     2.40828   -0.02104   -0.72917
 29 O    -0.00000    0.00421   -0.02073
 30 O    -0.00000    0.00680    0.40192
 31 Sn    0.00000   -0.02613    0.70563
 32 Sn    0.00000   -0.10646    0.11160
 33 O    -0.97319   -0.05496    0.02763
 34 O     0.97319   -0.05496    0.02763
 35 O     0.00000   -0.05650   -0.48021
 36 O    -0.00000    0.00612   -0.00676
 37 Sn    0.00000   -0.01603   -0.01057
 38 Sn   -0.00000    0.00137   -0.00159
 39 O    -0.00234    0.01298   -0.00881
 40 O     0.00234    0.01298   -0.00881
 41 O    -0.00000    0.01286    0.02390
 42 O     0.00000   -0.00287   -0.01150
 43 Sn   -0.00000    0.01500    0.05235
 44 Sn   -0.00000    0.02042   -0.19253
 45 O    -0.00910   -0.01379    0.02092
 46 O     0.00910   -0.01379    0.02092
 47 O     0.00000   -0.01295   -0.03652
 48 O     0.00000   -0.00253    1.41965
 49 Sn   -0.00000    0.01101   -2.39723
 50 Sn    0.00000   -0.00772    1.43753
 51 O    -2.40785    0.02279   -0.72740
 52 O     2.40785    0.02279   -0.72740
 53 O    -0.00000    0.00295    0.03150
 54 O     0.00000   -0.00355    0.35080
 55 Sn   -0.00000    0.02034    0.71796
 56 Sn   -0.00000    0.07751    0.12626
 57 O    -0.98916   -0.01647    0.07352
 58 O     0.98916   -0.01647    0.07352
 59 O    -0.00000    0.03389   -0.40108
 60 O     0.00000   -0.02870    0.00222
 61 Sn   -0.00000    0.00964   -0.00358
 62 Sn   -0.00000    0.00435   -0.00440
 63 O     0.01068   -0.01013   -0.01357
 64 O    -0.01068   -0.01013   -0.01357
 65 O     0.00000   -0.01927    0.01595
 66 O     0.00000   -0.00247   -0.00802
 67 Sn   -0.00000    0.00573    0.06083
 68 Sn   -0.00000    0.04894    0.04144
 69 O    -0.02633   -0.02694    0.03379
 70 O     0.02633   -0.02694    0.03379
 71 O    -0.00000    0.00839   -0.02132
 72 N     0.00000   -0.05237   -0.05525
 73 N     0.00000   -0.00633    0.03421
 74 O    -0.00000    0.00878    0.06570

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.953363   26.242350    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.280828   27.118403    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.607036   24.147642    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:37:41  -4.56   +inf  -458.020604    3      1      
iter:   2  18:39:49  -5.51  -4.67  -458.021020    2      1      
iter:   3  18:41:59  -6.03  -4.76  -458.020048    2      1      
iter:   4  18:44:06  -5.90  -4.71  -458.020767    3      1      
iter:   5  18:46:16  -6.91  -5.11  -458.020725    2      1      
iter:   6  18:48:23  -6.75  -5.32  -458.020732    2      1      
iter:   7  18:50:27  -7.21  -5.44  -458.020790    2      1      
iter:   8  18:52:32  -7.59  -5.52  -458.020763    2      1      

Converged after 8 iterations.

Dipole moment: (-61.896424, -49.099293, -0.355778) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.750193
Potential:     -744.199892
External:        +0.000000
XC:            -512.841287
Entropy (-ST):   -0.319394
Local:          +19.429920
--------------------------
Free energy:   -458.180460
Extrapolated:  -458.020763

Fermi level: -6.76699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08027    0.21294
  0   319     -7.07983    0.21290
  0   320     -6.75146    0.10250
  0   321     -6.71198    0.08129

  1   318     -7.09776    0.42875
  1   319     -7.07997    0.42582
  1   320     -6.73264    0.18442
  1   321     -6.55910    0.04940



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41610
  1 Sn   -0.00000    0.00620   -2.42906
  2 Sn   -0.00000    0.01029    1.44730
  3 O    -2.38603   -0.00170   -0.71198
  4 O     2.38603   -0.00170   -0.71198
  5 O     0.00000   -0.00792    0.01667
  6 O     0.00000   -0.00344    0.34426
  7 Sn   -0.00000    0.00641    0.70055
  8 Sn   -0.00000    0.01621    0.35340
  9 O    -0.91601    0.05471    0.03179
 10 O     0.91601    0.05471    0.03179
 11 O     0.00000   -0.00316   -0.36591
 12 O    -0.00000    0.00858   -0.00576
 13 Sn   -0.00000    0.01296    0.00157
 14 Sn    0.00000   -0.00816   -0.01279
 15 O    -0.01381   -0.00204    0.00361
 16 O     0.01381   -0.00204    0.00361
 17 O    -0.00000    0.00689    0.00056
 18 O    -0.00000    0.00468   -0.00894
 19 Sn    0.00000   -0.01383    0.03233
 20 Ir    0.00000   -0.05156   -0.07986
 21 O     0.01089    0.00417   -0.00708
 22 O    -0.01089    0.00417   -0.00708
 23 O     0.00000   -0.00288   -0.01961
 24 O    -0.00000    0.00039    1.38008
 25 Sn    0.00000   -0.01726   -2.39061
 26 Sn    0.00000   -0.00249    1.39875
 27 O    -2.40840   -0.02104   -0.72942
 28 O     2.40840   -0.02104   -0.72942
 29 O    -0.00000    0.00420   -0.02099
 30 O    -0.00000    0.00679    0.40183
 31 Sn    0.00000   -0.02613    0.70565
 32 Sn    0.00000   -0.10645    0.11152
 33 O    -0.97322   -0.05497    0.02762
 34 O     0.97322   -0.05497    0.02762
 35 O     0.00000   -0.05651   -0.48020
 36 O    -0.00000    0.00611   -0.00678
 37 Sn    0.00000   -0.01601   -0.01056
 38 Sn   -0.00000    0.00139   -0.00174
 39 O    -0.00229    0.01295   -0.00884
 40 O     0.00229    0.01295   -0.00884
 41 O    -0.00000    0.01282    0.02383
 42 O     0.00000   -0.00289   -0.01182
 43 Sn   -0.00000    0.01505    0.05233
 44 Sn   -0.00000    0.02048   -0.19202
 45 O    -0.00919   -0.01374    0.02111
 46 O     0.00919   -0.01374    0.02111
 47 O     0.00000   -0.01293   -0.03649
 48 O     0.00000   -0.00251    1.41989
 49 Sn   -0.00000    0.01102   -2.39725
 50 Sn    0.00000   -0.00771    1.43747
 51 O    -2.40797    0.02278   -0.72763
 52 O     2.40797    0.02278   -0.72763
 53 O    -0.00000    0.00295    0.03131
 54 O     0.00000   -0.00355    0.35070
 55 Sn   -0.00000    0.02035    0.71800
 56 Sn   -0.00000    0.07750    0.12620
 57 O    -0.98919   -0.01648    0.07352
 58 O     0.98919   -0.01648    0.07352
 59 O    -0.00000    0.03390   -0.40107
 60 O     0.00000   -0.02870    0.00220
 61 Sn   -0.00000    0.00966   -0.00347
 62 Sn   -0.00000    0.00433   -0.00449
 63 O     0.01072   -0.01012   -0.01359
 64 O    -0.01072   -0.01012   -0.01359
 65 O     0.00000   -0.01925    0.01586
 66 O     0.00000   -0.00247   -0.00826
 67 Sn   -0.00000    0.00579    0.06087
 68 Sn   -0.00000    0.04906    0.04193
 69 O    -0.02646   -0.02694    0.03379
 70 O     0.02646   -0.02694    0.03379
 71 O    -0.00000    0.00835   -0.02120
 72 N     0.00000   -0.05354   -0.05639
 73 N     0.00000   -0.00814    0.02606
 74 O    -0.00000    0.00934    0.06256

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.955269   26.240620    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.282991   27.116953    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.606955   24.147748    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:15:10  -4.58   +inf  -458.018889    3      1      
iter:   2  19:17:17  -5.48  -4.32  -458.022981    3      1      
iter:   3  19:19:26  -6.06  -4.30  -458.020548    3      1      
iter:   4  19:21:36  -5.84  -4.83  -458.020754    2      1      
iter:   5  19:23:45  -6.74  -5.10  -458.020771    2      1      
iter:   6  19:25:54  -6.76  -5.26  -458.020634    2      1      
iter:   7  19:28:03  -7.12  -5.36  -458.020669    2      1      
iter:   8  19:30:11  -7.50  -5.50  -458.020687    2      1      

Converged after 8 iterations.

Dipole moment: (-61.896440, -49.099054, -0.355518) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.732957
Potential:     -744.186208
External:        +0.000000
XC:            -512.837693
Entropy (-ST):   -0.319502
Local:          +19.430008
--------------------------
Free energy:   -458.180438
Extrapolated:  -458.020687

Fermi level: -6.76687

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07994    0.21292
  0   319     -7.07946    0.21288
  0   320     -6.75130    0.10248
  0   321     -6.71188    0.08131

  1   318     -7.09742    0.42872
  1   319     -7.07960    0.42578
  1   320     -6.73254    0.18445
  1   321     -6.55902    0.04942



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41576
  1 Sn   -0.00000    0.00619   -2.42910
  2 Sn   -0.00000    0.01026    1.44721
  3 O    -2.38591   -0.00168   -0.71176
  4 O     2.38591   -0.00168   -0.71176
  5 O     0.00000   -0.00792    0.01691
  6 O     0.00000   -0.00344    0.34432
  7 Sn   -0.00000    0.00640    0.70058
  8 Sn   -0.00000    0.01621    0.35353
  9 O    -0.91598    0.05470    0.03177
 10 O     0.91598    0.05470    0.03177
 11 O     0.00000   -0.00316   -0.36596
 12 O    -0.00000    0.00858   -0.00586
 13 Sn   -0.00000    0.01295    0.00164
 14 Sn    0.00000   -0.00818   -0.01257
 15 O    -0.01387   -0.00204    0.00361
 16 O     0.01387   -0.00204    0.00361
 17 O    -0.00000    0.00693    0.00082
 18 O    -0.00000    0.00468   -0.00870
 19 Sn    0.00000   -0.01372    0.03227
 20 Ir    0.00000   -0.05196   -0.07717
 21 O     0.01092    0.00436   -0.00712
 22 O    -0.01092    0.00436   -0.00712
 23 O     0.00000   -0.00285   -0.02001
 24 O    -0.00000    0.00042    1.37977
 25 Sn    0.00000   -0.01725   -2.39068
 26 Sn    0.00000   -0.00246    1.39868
 27 O    -2.40828   -0.02104   -0.72920
 28 O     2.40828   -0.02104   -0.72920
 29 O    -0.00000    0.00420   -0.02076
 30 O    -0.00000    0.00679    0.40189
 31 Sn    0.00000   -0.02613    0.70567
 32 Sn    0.00000   -0.10646    0.11169
 33 O    -0.97319   -0.05496    0.02760
 34 O     0.97319   -0.05496    0.02760
 35 O     0.00000   -0.05650   -0.48026
 36 O    -0.00000    0.00611   -0.00680
 37 Sn    0.00000   -0.01601   -0.01055
 38 Sn   -0.00000    0.00138   -0.00149
 39 O    -0.00236    0.01298   -0.00883
 40 O     0.00236    0.01298   -0.00883
 41 O    -0.00000    0.01284    0.02386
 42 O     0.00000   -0.00289   -0.01137
 43 Sn   -0.00000    0.01496    0.05218
 44 Sn   -0.00000    0.02063   -0.19250
 45 O    -0.00919   -0.01403    0.02116
 46 O     0.00919   -0.01403    0.02116
 47 O     0.00000   -0.01295   -0.03657
 48 O     0.00000   -0.00252    1.41964
 49 Sn   -0.00000    0.01103   -2.39728
 50 Sn    0.00000   -0.00772    1.43745
 51 O    -2.40786    0.02277   -0.72742
 52 O     2.40786    0.02277   -0.72742
 53 O    -0.00000    0.00295    0.03147
 54 O     0.00000   -0.00355    0.35078
 55 Sn   -0.00000    0.02035    0.71800
 56 Sn   -0.00000    0.07751    0.12635
 57 O    -0.98916   -0.01647    0.07349
 58 O     0.98916   -0.01647    0.07349
 59 O    -0.00000    0.03389   -0.40113
 60 O     0.00000   -0.02870    0.00216
 61 Sn   -0.00000    0.00968   -0.00353
 62 Sn   -0.00000    0.00436   -0.00429
 63 O     0.01065   -0.01014   -0.01359
 64 O    -0.01065   -0.01014   -0.01359
 65 O     0.00000   -0.01929    0.01587
 66 O     0.00000   -0.00247   -0.00796
 67 Sn   -0.00000    0.00577    0.06077
 68 Sn   -0.00000    0.04904    0.04152
 69 O    -0.02625   -0.02695    0.03375
 70 O     0.02625   -0.02695    0.03375
 71 O    -0.00000    0.00833   -0.02136
 72 N     0.00000   -0.04059   -0.06071
 73 N     0.00000   -0.00740    0.02135
 74 O    -0.00000    0.00973    0.05700

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.957407   26.238805    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.285230   27.115347    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.606876   24.147821    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:52:47  -4.52   +inf  -458.020971    3      1      
iter:   2  19:54:52  -5.47  -4.62  -458.020574    2      1      
iter:   3  19:56:57  -5.95  -4.74  -458.021505    3      1      
iter:   4  19:59:03  -5.88  -4.69  -458.020604    2      1      
iter:   5  20:01:05  -6.90  -5.04  -458.020695    2      1      
iter:   6  20:03:13  -6.76  -5.27  -458.020757    2      1      
iter:   7  20:05:19  -7.19  -5.38  -458.020790    2      1      
iter:   8  20:07:26  -7.54  -5.48  -458.020748    2      1      

Converged after 8 iterations.

Dipole moment: (-61.896421, -49.099147, -0.355684) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.702749
Potential:     -744.160822
External:        +0.000000
XC:            -512.833079
Entropy (-ST):   -0.319420
Local:          +19.430113
--------------------------
Free energy:   -458.180458
Extrapolated:  -458.020748

Fermi level: -6.76695

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08021    0.21294
  0   319     -7.07977    0.21290
  0   320     -6.75140    0.10249
  0   321     -6.71194    0.08130

  1   318     -7.09770    0.42875
  1   319     -7.07990    0.42582
  1   320     -6.73259    0.18441
  1   321     -6.55907    0.04941



Forces in eV/Ang:
  0 O    -0.00000    0.00217    1.41611
  1 Sn   -0.00000    0.00623   -2.42912
  2 Sn   -0.00000    0.01030    1.44728
  3 O    -2.38599   -0.00169   -0.71197
  4 O     2.38599   -0.00169   -0.71197
  5 O     0.00000   -0.00792    0.01662
  6 O     0.00000   -0.00344    0.34419
  7 Sn   -0.00000    0.00640    0.70058
  8 Sn   -0.00000    0.01621    0.35344
  9 O    -0.91601    0.05472    0.03171
 10 O     0.91601    0.05472    0.03171
 11 O     0.00000   -0.00316   -0.36602
 12 O    -0.00000    0.00858   -0.00583
 13 Sn   -0.00000    0.01291    0.00164
 14 Sn    0.00000   -0.00817   -0.01272
 15 O    -0.01383   -0.00204    0.00352
 16 O     0.01383   -0.00204    0.00352
 17 O    -0.00000    0.00693    0.00051
 18 O    -0.00000    0.00470   -0.00898
 19 Sn    0.00000   -0.01386    0.03239
 20 Ir    0.00000   -0.05198   -0.07302
 21 O     0.01102    0.00411   -0.00717
 22 O    -0.01102    0.00411   -0.00717
 23 O     0.00000   -0.00284   -0.01947
 24 O    -0.00000    0.00038    1.38008
 25 Sn    0.00000   -0.01726   -2.39071
 26 Sn    0.00000   -0.00250    1.39872
 27 O    -2.40836   -0.02104   -0.72942
 28 O     2.40836   -0.02104   -0.72942
 29 O    -0.00000    0.00421   -0.02102
 30 O    -0.00000    0.00679    0.40176
 31 Sn    0.00000   -0.02613    0.70568
 32 Sn    0.00000   -0.10645    0.11158
 33 O    -0.97322   -0.05497    0.02754
 34 O     0.97322   -0.05497    0.02754
 35 O     0.00000   -0.05650   -0.48030
 36 O    -0.00000    0.00611   -0.00688
 37 Sn    0.00000   -0.01598   -0.01051
 38 Sn   -0.00000    0.00141   -0.00171
 39 O    -0.00230    0.01296   -0.00891
 40 O     0.00230    0.01296   -0.00891
 41 O    -0.00000    0.01282    0.02373
 42 O     0.00000   -0.00287   -0.01189
 43 Sn   -0.00000    0.01499    0.05231
 44 Sn   -0.00000    0.02066   -0.19164
 45 O    -0.00931   -0.01396    0.02129
 46 O     0.00931   -0.01396    0.02129
 47 O     0.00000   -0.01296   -0.03638
 48 O     0.00000   -0.00251    1.41990
 49 Sn   -0.00000    0.01099   -2.39732
 50 Sn    0.00000   -0.00771    1.43746
 51 O    -2.40793    0.02278   -0.72761
 52 O     2.40793    0.02278   -0.72761
 53 O    -0.00000    0.00295    0.03129
 54 O     0.00000   -0.00355    0.35063
 55 Sn   -0.00000    0.02035    0.71803
 56 Sn   -0.00000    0.07750    0.12628
 57 O    -0.98918   -0.01648    0.07344
 58 O     0.98918   -0.01648    0.07344
 59 O    -0.00000    0.03389   -0.40118
 60 O     0.00000   -0.02870    0.00207
 61 Sn   -0.00000    0.00969   -0.00340
 62 Sn   -0.00000    0.00433   -0.00442
 63 O     0.01070   -0.01012   -0.01365
 64 O    -0.01070   -0.01012   -0.01365
 65 O     0.00000   -0.01930    0.01572
 66 O     0.00000   -0.00250   -0.00827
 67 Sn   -0.00000    0.00588    0.06091
 68 Sn   -0.00000    0.04915    0.04219
 69 O    -0.02641   -0.02692    0.03375
 70 O     0.02641   -0.02692    0.03375
 71 O    -0.00000    0.00835   -0.02109
 72 N     0.00000   -0.02327   -0.05623
 73 N    -0.00000    0.00247    0.01512
 74 O    -0.00000    0.01029    0.05491

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.959445   26.237077    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.287343   27.113756    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.606847   24.148028    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:30:15  -4.56   +inf  -458.018601    3      1      
iter:   2  20:32:21  -5.44  -4.27  -458.023577    3      1      
iter:   3  20:34:25  -6.01  -4.24  -458.020671    3      1      
iter:   4  20:36:32  -5.88  -4.83  -458.020820    2      1      
iter:   5  20:38:37  -6.62  -5.10  -458.020875    2      1      
iter:   6  20:40:44  -6.75  -5.23  -458.020709    2      1      
iter:   7  20:42:51  -7.16  -5.33  -458.020796    2      1      
iter:   8  20:44:58  -7.51  -5.54  -458.020796    2      1      

Converged after 8 iterations.

Dipole moment: (-61.896426, -49.098877, -0.355589) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.673332
Potential:     -744.136581
External:        +0.000000
XC:            -512.828071
Entropy (-ST):   -0.319506
Local:          +19.430277
--------------------------
Free energy:   -458.180549
Extrapolated:  -458.020796

Fermi level: -6.76693

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08005    0.21292
  0   319     -7.07959    0.21288
  0   320     -6.75131    0.10245
  0   321     -6.71195    0.08131

  1   318     -7.09754    0.42873
  1   319     -7.07973    0.42579
  1   320     -6.73260    0.18445
  1   321     -6.55908    0.04942



Forces in eV/Ang:
  0 O    -0.00000    0.00217    1.41594
  1 Sn   -0.00000    0.00621   -2.42909
  2 Sn   -0.00000    0.01028    1.44719
  3 O    -2.38597   -0.00168   -0.71191
  4 O     2.38597   -0.00168   -0.71191
  5 O     0.00000   -0.00792    0.01668
  6 O     0.00000   -0.00344    0.34420
  7 Sn   -0.00000    0.00640    0.70066
  8 Sn   -0.00000    0.01620    0.35357
  9 O    -0.91600    0.05471    0.03172
 10 O     0.91600    0.05471    0.03172
 11 O     0.00000   -0.00316   -0.36607
 12 O    -0.00000    0.00858   -0.00587
 13 Sn   -0.00000    0.01288    0.00174
 14 Sn    0.00000   -0.00819   -0.01250
 15 O    -0.01385   -0.00202    0.00354
 16 O     0.01385   -0.00202    0.00354
 17 O    -0.00000    0.00696    0.00071
 18 O    -0.00000    0.00470   -0.00889
 19 Sn    0.00000   -0.01380    0.03228
 20 Ir    0.00000   -0.05244   -0.06535
 21 O     0.01098    0.00432   -0.00708
 22 O    -0.01098    0.00432   -0.00708
 23 O     0.00000   -0.00278   -0.01994
 24 O    -0.00000    0.00040    1.37992
 25 Sn    0.00000   -0.01726   -2.39067
 26 Sn    0.00000   -0.00248    1.39865
 27 O    -2.40833   -0.02104   -0.72936
 28 O     2.40833   -0.02104   -0.72936
 29 O    -0.00000    0.00420   -0.02098
 30 O    -0.00000    0.00679    0.40177
 31 Sn    0.00000   -0.02613    0.70576
 32 Sn    0.00000   -0.10645    0.11176
 33 O    -0.97322   -0.05497    0.02754
 34 O     0.97322   -0.05497    0.02754
 35 O     0.00000   -0.05651   -0.48037
 36 O    -0.00000    0.00610   -0.00690
 37 Sn    0.00000   -0.01596   -0.01050
 38 Sn   -0.00000    0.00142   -0.00141
 39 O    -0.00235    0.01297   -0.00890
 40 O     0.00235    0.01297   -0.00890
 41 O    -0.00000    0.01283    0.02374
 42 O     0.00000   -0.00290   -0.01143
 43 Sn   -0.00000    0.01503    0.05213
 44 Sn   -0.00000    0.02071   -0.19204
 45 O    -0.00922   -0.01410    0.02139
 46 O     0.00922   -0.01410    0.02139
 47 O     0.00000   -0.01296   -0.03655
 48 O     0.00000   -0.00251    1.41976
 49 Sn   -0.00000    0.01102   -2.39727
 50 Sn    0.00000   -0.00771    1.43741
 51 O    -2.40791    0.02277   -0.72757
 52 O     2.40791    0.02277   -0.72757
 53 O    -0.00000    0.00295    0.03132
 54 O     0.00000   -0.00354    0.35064
 55 Sn   -0.00000    0.02035    0.71808
 56 Sn   -0.00000    0.07750    0.12644
 57 O    -0.98918   -0.01647    0.07343
 58 O     0.98918   -0.01647    0.07343
 59 O    -0.00000    0.03390   -0.40124
 60 O     0.00000   -0.02869    0.00204
 61 Sn   -0.00000    0.00969   -0.00339
 62 Sn   -0.00000    0.00434   -0.00420
 63 O     0.01065   -0.01015   -0.01365
 64 O    -0.01065   -0.01015   -0.01365
 65 O     0.00000   -0.01930    0.01573
 66 O     0.00000   -0.00247   -0.00809
 67 Sn   -0.00000    0.00579    0.06070
 68 Sn   -0.00000    0.04910    0.04179
 69 O    -0.02624   -0.02695    0.03365
 70 O     0.02624   -0.02695    0.03365
 71 O    -0.00000    0.00827   -0.02136
 72 N     0.00000   -0.00341   -0.05480
 73 N    -0.00000    0.01617    0.00879
 74 O    -0.00000    0.01019    0.04395

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.961686   26.235440    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.289536   27.112117    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.606834   24.148157    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:07:45  -4.53   +inf  -458.020780    3      1      
iter:   2  21:09:49  -5.48  -4.65  -458.021206    2      1      
iter:   3  21:11:53  -5.99  -4.74  -458.020191    2      1      
iter:   4  21:14:00  -5.87  -4.67  -458.020980    3      1      
iter:   5  21:16:05  -6.91  -5.11  -458.020945    2      1      
iter:   6  21:18:12  -6.78  -5.30  -458.020966    2      1      
iter:   7  21:20:16  -7.16  -5.43  -458.020972    2      1      
iter:   8  21:22:20  -7.56  -5.52  -458.020947    2      1      

Converged after 8 iterations.

Dipole moment: (-61.896404, -49.098888, -0.355775) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.656124
Potential:     -744.122262
External:        +0.000000
XC:            -512.825521
Entropy (-ST):   -0.319512
Local:          +19.430468
--------------------------
Free energy:   -458.180703
Extrapolated:  -458.020947

Fermi level: -6.76705

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08022    0.21293
  0   319     -7.07977    0.21289
  0   320     -6.75143    0.10245
  0   321     -6.71207    0.08131

  1   318     -7.09771    0.42874
  1   319     -7.07991    0.42580
  1   320     -6.73271    0.18444
  1   321     -6.55920    0.04942



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41593
  1 Sn   -0.00000    0.00617   -2.42900
  2 Sn   -0.00000    0.01029    1.44729
  3 O    -2.38602   -0.00170   -0.71196
  4 O     2.38602   -0.00170   -0.71196
  5 O     0.00000   -0.00792    0.01667
  6 O     0.00000   -0.00344    0.34419
  7 Sn   -0.00000    0.00640    0.70067
  8 Sn   -0.00000    0.01621    0.35356
  9 O    -0.91601    0.05472    0.03175
 10 O     0.91601    0.05472    0.03175
 11 O     0.00000   -0.00316   -0.36602
 12 O    -0.00000    0.00858   -0.00574
 13 Sn   -0.00000    0.01278    0.00177
 14 Sn    0.00000   -0.00818   -0.01260
 15 O    -0.01380   -0.00202    0.00354
 16 O     0.01380   -0.00202    0.00354
 17 O    -0.00000    0.00695    0.00064
 18 O    -0.00000    0.00471   -0.00901
 19 Sn    0.00000   -0.01382    0.03231
 20 Ir    0.00000   -0.05233   -0.06017
 21 O     0.01098    0.00421   -0.00698
 22 O    -0.01098    0.00421   -0.00698
 23 O     0.00000   -0.00286   -0.01964
 24 O    -0.00000    0.00040    1.37995
 25 Sn    0.00000   -0.01724   -2.39057
 26 Sn    0.00000   -0.00248    1.39874
 27 O    -2.40839   -0.02104   -0.72940
 28 O     2.40839   -0.02104   -0.72940
 29 O    -0.00000    0.00420   -0.02099
 30 O    -0.00000    0.00678    0.40175
 31 Sn    0.00000   -0.02613    0.70577
 32 Sn    0.00000   -0.10644    0.11173
 33 O    -0.97322   -0.05498    0.02759
 34 O     0.97322   -0.05498    0.02759
 35 O     0.00000   -0.05651   -0.48031
 36 O    -0.00000    0.00610   -0.00692
 37 Sn    0.00000   -0.01585   -0.01038
 38 Sn   -0.00000    0.00142   -0.00161
 39 O    -0.00227    0.01294   -0.00889
 40 O     0.00227    0.01294   -0.00889
 41 O    -0.00000    0.01278    0.02361
 42 O     0.00000   -0.00288   -0.01203
 43 Sn   -0.00000    0.01492    0.05208
 44 Sn   -0.00000    0.02072   -0.19154
 45 O    -0.00938   -0.01410    0.02149
 46 O     0.00938   -0.01410    0.02149
 47 O     0.00000   -0.01297   -0.03654
 48 O     0.00000   -0.00251    1.41978
 49 Sn   -0.00000    0.01103   -2.39721
 50 Sn    0.00000   -0.00771    1.43749
 51 O    -2.40796    0.02279   -0.72762
 52 O     2.40796    0.02279   -0.72762
 53 O    -0.00000    0.00295    0.03127
 54 O     0.00000   -0.00354    0.35063
 55 Sn   -0.00000    0.02035    0.71813
 56 Sn   -0.00000    0.07749    0.12641
 57 O    -0.98917   -0.01647    0.07348
 58 O     0.98917   -0.01647    0.07348
 59 O    -0.00000    0.03390   -0.40118
 60 O     0.00000   -0.02869    0.00204
 61 Sn   -0.00000    0.00969   -0.00323
 62 Sn   -0.00000    0.00432   -0.00429
 63 O     0.01072   -0.01012   -0.01365
 64 O    -0.01072   -0.01012   -0.01365
 65 O     0.00000   -0.01927    0.01559
 66 O     0.00000   -0.00250   -0.00836
 67 Sn   -0.00000    0.00591    0.06066
 68 Sn   -0.00000    0.04919    0.04219
 69 O    -0.02639   -0.02690    0.03357
 70 O     0.02639   -0.02690    0.03357
 71 O    -0.00000    0.00837   -0.02123
 72 N    -0.00000    0.01949   -0.05516
 73 N    -0.00000    0.02176    0.01202
 74 O    -0.00000    0.01004    0.03973

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.963862   26.233892    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.291622   27.110551    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.606877   24.148396    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:45:12  -4.56   +inf  -458.019836    3      1      
iter:   2  21:47:18  -5.48  -4.39  -458.022887    3      1      
iter:   3  21:49:20  -6.08  -4.38  -458.021007    3      1      
iter:   4  21:51:28  -5.84  -4.80  -458.021198    2      1      
iter:   5  21:53:33  -6.75  -5.04  -458.021173    2      1      
iter:   6  21:55:39  -6.71  -5.23  -458.021087    2      1      
iter:   7  21:57:46  -7.13  -5.37  -458.021174    2      1      
iter:   8  21:59:52  -7.50  -5.49  -458.021158    2      1      

Converged after 8 iterations.

Dipole moment: (-61.896418, -49.098496, -0.355709) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.628217
Potential:     -744.099670
External:        +0.000000
XC:            -512.820555
Entropy (-ST):   -0.319499
Local:          +19.430600
--------------------------
Free energy:   -458.180907
Extrapolated:  -458.021158

Fermi level: -6.76701

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08016    0.21293
  0   319     -7.07970    0.21289
  0   320     -6.75134    0.10242
  0   321     -6.71203    0.08131

  1   318     -7.09765    0.42873
  1   319     -7.07985    0.42580
  1   320     -6.73267    0.18444
  1   321     -6.55915    0.04942



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41599
  1 Sn   -0.00000    0.00620   -2.42891
  2 Sn   -0.00000    0.01028    1.44738
  3 O    -2.38604   -0.00169   -0.71200
  4 O     2.38604   -0.00169   -0.71200
  5 O     0.00000   -0.00792    0.01657
  6 O     0.00000   -0.00344    0.34410
  7 Sn   -0.00000    0.00640    0.70074
  8 Sn   -0.00000    0.01620    0.35359
  9 O    -0.91602    0.05472    0.03168
 10 O     0.91602    0.05472    0.03168
 11 O     0.00000   -0.00316   -0.36612
 12 O    -0.00000    0.00858   -0.00584
 13 Sn   -0.00000    0.01277    0.00181
 14 Sn    0.00000   -0.00819   -0.01238
 15 O    -0.01386   -0.00201    0.00352
 16 O     0.01386   -0.00201    0.00352
 17 O    -0.00000    0.00697    0.00086
 18 O    -0.00000    0.00468   -0.00888
 19 Sn    0.00000   -0.01378    0.03227
 20 Ir    0.00000   -0.05277   -0.05104
 21 O     0.01085    0.00461   -0.00700
 22 O    -0.01085    0.00461   -0.00700
 23 O     0.00000   -0.00281   -0.02012
 24 O    -0.00000    0.00039    1.38000
 25 Sn    0.00000   -0.01725   -2.39048
 26 Sn    0.00000   -0.00248    1.39884
 27 O    -2.40841   -0.02104   -0.72945
 28 O     2.40841   -0.02104   -0.72945
 29 O    -0.00000    0.00420   -0.02111
 30 O    -0.00000    0.00679    0.40166
 31 Sn    0.00000   -0.02613    0.70583
 32 Sn    0.00000   -0.10645    0.11183
 33 O    -0.97323   -0.05498    0.02751
 34 O     0.97323   -0.05498    0.02751
 35 O     0.00000   -0.05651   -0.48043
 36 O    -0.00000    0.00610   -0.00695
 37 Sn    0.00000   -0.01585   -0.01042
 38 Sn   -0.00000    0.00143   -0.00124
 39 O    -0.00237    0.01297   -0.00892
 40 O     0.00237    0.01297   -0.00892
 41 O    -0.00000    0.01283    0.02363
 42 O     0.00000   -0.00291   -0.01132
 43 Sn   -0.00000    0.01507    0.05199
 44 Sn   -0.00000    0.02075   -0.19187
 45 O    -0.00919   -0.01426    0.02128
 46 O     0.00919   -0.01426    0.02128
 47 O     0.00000   -0.01296   -0.03663
 48 O     0.00000   -0.00251    1.41983
 49 Sn   -0.00000    0.01102   -2.39710
 50 Sn    0.00000   -0.00771    1.43759
 51 O    -2.40798    0.02278   -0.72765
 52 O     2.40798    0.02278   -0.72765
 53 O    -0.00000    0.00295    0.03119
 54 O     0.00000   -0.00354    0.35053
 55 Sn   -0.00000    0.02035    0.71816
 56 Sn   -0.00000    0.07750    0.12651
 57 O    -0.98919   -0.01647    0.07339
 58 O     0.98919   -0.01647    0.07339
 59 O    -0.00000    0.03390   -0.40130
 60 O     0.00000   -0.02869    0.00200
 61 Sn   -0.00000    0.00969   -0.00330
 62 Sn   -0.00000    0.00432   -0.00406
 63 O     0.01063   -0.01016   -0.01366
 64 O    -0.01063   -0.01016   -0.01366
 65 O     0.00000   -0.01929    0.01564
 66 O     0.00000   -0.00245   -0.00804
 67 Sn   -0.00000    0.00573    0.06054
 68 Sn   -0.00000    0.04905    0.04182
 69 O    -0.02614   -0.02693    0.03348
 70 O     0.02614   -0.02693    0.03348
 71 O    -0.00000    0.00829   -0.02149
 72 N    -0.00000    0.03983   -0.05539
 73 N    -0.00000    0.02116    0.01947
 74 O    -0.00000    0.00946    0.02834

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   OSn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.966249   26.232436    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.293794   27.108984    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.606928   24.148550    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:25:17  -4.53   +inf  -458.020212    3      1      
iter:   2  22:27:20  -5.46  -4.43  -458.022671    3      1      
iter:   3  22:29:25  -6.07  -4.43  -458.021058    3      1      
iter:   4  22:31:31  -5.79  -4.75  -458.021436    3      1      
iter:   5  22:33:37  -6.78  -5.04  -458.021395    2      1      
iter:   6  22:35:42  -6.72  -5.21  -458.021312    2      1      
iter:   7  22:37:48  -7.06  -5.39  -458.021324    2      1      
iter:   8  22:39:55  -7.47  -5.51  -458.021314    2      1      

Converged after 8 iterations.

Dipole moment: (-61.896394, -49.098508, -0.356021) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.603709
Potential:     -744.078868
External:        +0.000000
XC:            -512.817134
Entropy (-ST):   -0.319596
Local:          +19.430777
--------------------------
Free energy:   -458.181112
Extrapolated:  -458.021314

Fermi level: -6.76729

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08038    0.21292
  0   319     -7.07993    0.21288
  0   320     -6.75161    0.10242
  0   321     -6.71233    0.08133

  1   318     -7.09787    0.42872
  1   319     -7.08006    0.42579
  1   320     -6.73297    0.18446
  1   321     -6.55946    0.04943



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41580
  1 Sn   -0.00000    0.00622   -2.42895
  2 Sn   -0.00000    0.01029    1.44737
  3 O    -2.38596   -0.00169   -0.71187
  4 O     2.38596   -0.00169   -0.71187
  5 O     0.00000   -0.00793    0.01668
  6 O     0.00000   -0.00344    0.34414
  7 Sn   -0.00000    0.00640    0.70077
  8 Sn   -0.00000    0.01621    0.35369
  9 O    -0.91600    0.05473    0.03168
 10 O     0.91600    0.05473    0.03168
 11 O     0.00000   -0.00316   -0.36616
 12 O    -0.00000    0.00857   -0.00579
 13 Sn   -0.00000    0.01264    0.00189
 14 Sn    0.00000   -0.00816   -0.01244
 15 O    -0.01379   -0.00202    0.00344
 16 O     0.01379   -0.00202    0.00344
 17 O    -0.00000    0.00694    0.00078
 18 O    -0.00000    0.00469   -0.00915
 19 Sn    0.00000   -0.01377    0.03238
 20 Ir    0.00000   -0.05240   -0.04578
 21 O     0.01086    0.00445   -0.00681
 22 O    -0.01086    0.00445   -0.00681
 23 O     0.00000   -0.00288   -0.01961
 24 O    -0.00000    0.00040    1.37982
 25 Sn    0.00000   -0.01726   -2.39053
 26 Sn    0.00000   -0.00248    1.39883
 27 O    -2.40833   -0.02104   -0.72932
 28 O     2.40833   -0.02104   -0.72932
 29 O    -0.00000    0.00420   -0.02098
 30 O    -0.00000    0.00679    0.40170
 31 Sn    0.00000   -0.02613    0.70587
 32 Sn    0.00000   -0.10643    0.11190
 33 O    -0.97321   -0.05499    0.02751
 34 O     0.97321   -0.05499    0.02751
 35 O     0.00000   -0.05652   -0.48045
 36 O    -0.00000    0.00610   -0.00709
 37 Sn    0.00000   -0.01571   -0.01020
 38 Sn   -0.00000    0.00143   -0.00147
 39 O    -0.00226    0.01292   -0.00901
 40 O     0.00226    0.01292   -0.00901
 41 O    -0.00000    0.01279    0.02335
 42 O     0.00000   -0.00286   -0.01223
 43 Sn   -0.00000    0.01488    0.05210
 44 Sn   -0.00000    0.02069   -0.19099
 45 O    -0.00933   -0.01412    0.02143
 46 O     0.00933   -0.01412    0.02143
 47 O     0.00000   -0.01294   -0.03654
 48 O     0.00000   -0.00252    1.41961
 49 Sn   -0.00000    0.01100   -2.39713
 50 Sn    0.00000   -0.00771    1.43758
 51 O    -2.40790    0.02278   -0.72752
 52 O     2.40790    0.02278   -0.72752
 53 O    -0.00000    0.00295    0.03132
 54 O     0.00000   -0.00354    0.35058
 55 Sn   -0.00000    0.02035    0.71823
 56 Sn   -0.00000    0.07748    0.12658
 57 O    -0.98916   -0.01647    0.07340
 58 O     0.98916   -0.01647    0.07340
 59 O    -0.00000    0.03391   -0.40132
 60 O     0.00000   -0.02868    0.00188
 61 Sn   -0.00000    0.00967   -0.00303
 62 Sn   -0.00000    0.00429   -0.00414
 63 O     0.01073   -0.01010   -0.01374
 64 O    -0.01073   -0.01010   -0.01374
 65 O     0.00000   -0.01924    0.01539
 66 O     0.00000   -0.00250   -0.00849
 67 Sn   -0.00000    0.00591    0.06071
 68 Sn   -0.00000    0.04913    0.04251
 69 O    -0.02635   -0.02688    0.03345
 70 O     0.02635   -0.02688    0.03345
 71 O    -0.00000    0.00835   -0.02121
 72 N    -0.00000    0.04232   -0.04485
 73 N    -0.00000    0.01082    0.03733
 74 O    -0.00000    0.00906    0.02341

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   OSn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.968826   26.231023    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.296089   27.107593    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.606997   24.148720    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:02:46  -4.51   +inf  -458.020552    2      1      
iter:   2  23:04:53  -5.43  -4.39  -458.022921    3      1      
iter:   3  23:07:01  -6.03  -4.42  -458.021445    3      1      
iter:   4  23:09:11  -5.90  -4.74  -458.021523    2      1      
iter:   5  23:11:19  -6.52  -4.97  -458.021478    2      1      
iter:   6  23:13:29  -6.68  -5.17  -458.021419    2      1      
iter:   7  23:15:36  -7.17  -5.32  -458.021567    2      1      
iter:   8  23:17:42  -7.58  -5.39  -458.021447    2      1      

Converged after 8 iterations.

Dipole moment: (-61.896419, -49.098246, -0.355549) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.556215
Potential:     -744.040704
External:        +0.000000
XC:            -512.807658
Entropy (-ST):   -0.319617
Local:          +19.430509
--------------------------
Free energy:   -458.181255
Extrapolated:  -458.021447

Fermi level: -6.76711

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08011    0.21291
  0   319     -7.07964    0.21287
  0   320     -6.75120    0.10229
  0   321     -6.71218    0.08134

  1   318     -7.09758    0.42871
  1   319     -7.07980    0.42577
  1   320     -6.73282    0.18449
  1   321     -6.55931    0.04945



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41593
  1 Sn   -0.00000    0.00625   -2.42887
  2 Sn   -0.00000    0.01028    1.44709
  3 O    -2.38630   -0.00169   -0.71233
  4 O     2.38630   -0.00169   -0.71233
  5 O     0.00000   -0.00792    0.01646
  6 O     0.00000   -0.00345    0.34400
  7 Sn   -0.00000    0.00640    0.70071
  8 Sn   -0.00000    0.01620    0.35355
  9 O    -0.91603    0.05471    0.03163
 10 O     0.91603    0.05471    0.03163
 11 O     0.00000   -0.00316   -0.36615
 12 O    -0.00000    0.00859   -0.00578
 13 Sn   -0.00000    0.01266    0.00176
 14 Sn    0.00000   -0.00817   -0.01233
 15 O    -0.01389   -0.00201    0.00352
 16 O     0.01389   -0.00201    0.00352
 17 O    -0.00000    0.00697    0.00119
 18 O    -0.00000    0.00466   -0.00879
 19 Sn    0.00000   -0.01377    0.03256
 20 Ir    0.00000   -0.05254   -0.04134
 21 O     0.01082    0.00480   -0.00663
 22 O    -0.01082    0.00480   -0.00663
 23 O     0.00000   -0.00265   -0.01967
 24 O    -0.00000    0.00039    1.37992
 25 Sn    0.00000   -0.01727   -2.39049
 26 Sn    0.00000   -0.00247    1.39856
 27 O    -2.40867   -0.02105   -0.72976
 28 O     2.40867   -0.02105   -0.72976
 29 O    -0.00000    0.00420   -0.02122
 30 O    -0.00000    0.00680    0.40157
 31 Sn    0.00000   -0.02613    0.70580
 32 Sn    0.00000   -0.10645    0.11183
 33 O    -0.97324   -0.05498    0.02746
 34 O     0.97324   -0.05498    0.02746
 35 O     0.00000   -0.05651   -0.48045
 36 O    -0.00000    0.00609   -0.00696
 37 Sn    0.00000   -0.01573   -0.01040
 38 Sn   -0.00000    0.00144   -0.00119
 39 O    -0.00240    0.01296   -0.00892
 40 O     0.00240    0.01296   -0.00892
 41 O    -0.00000    0.01284    0.02355
 42 O     0.00000   -0.00292   -0.01124
 43 Sn   -0.00000    0.01508    0.05250
 44 Sn   -0.00000    0.02068   -0.19030
 45 O    -0.00911   -0.01411    0.02162
 46 O     0.00911   -0.01411    0.02162
 47 O     0.00000   -0.01308   -0.03603
 48 O     0.00000   -0.00251    1.41972
 49 Sn   -0.00000    0.01099   -2.39704
 50 Sn    0.00000   -0.00772    1.43734
 51 O    -2.40825    0.02278   -0.72798
 52 O     2.40825    0.02278   -0.72798
 53 O    -0.00000    0.00295    0.03103
 54 O     0.00000   -0.00355    0.35043
 55 Sn   -0.00000    0.02035    0.71812
 56 Sn   -0.00000    0.07749    0.12650
 57 O    -0.98920   -0.01647    0.07334
 58 O     0.98920   -0.01647    0.07334
 59 O    -0.00000    0.03390   -0.40132
 60 O     0.00000   -0.02868    0.00201
 61 Sn   -0.00000    0.00967   -0.00330
 62 Sn   -0.00000    0.00429   -0.00401
 63 O     0.01060   -0.01015   -0.01366
 64 O    -0.01060   -0.01015   -0.01366
 65 O     0.00000   -0.01928    0.01559
 66 O     0.00000   -0.00242   -0.00798
 67 Sn   -0.00000    0.00571    0.06104
 68 Sn   -0.00000    0.04887    0.04258
 69 O    -0.02612   -0.02703    0.03371
 70 O     0.02612   -0.02703    0.03371
 71 O    -0.00000    0.00824   -0.02105
 72 N    -0.00000    0.01937   -0.00965
 73 N    -0.00000    0.01109    0.04582
 74 O    -0.00000    0.00920    0.01809

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   OSn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.971124   26.229808    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.298490   27.106411    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.607087   24.148927    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:45:00  -4.55   +inf  -458.022481    3      1      
iter:   2  23:47:05  -5.50  -4.39  -458.020307    3      1      
iter:   3  23:49:12  -6.10  -4.45  -458.021513    3      1      
iter:   4  23:51:20  -5.81  -4.71  -458.021646    3      1      
iter:   5  23:53:29  -6.77  -4.97  -458.021587    2      1      
iter:   6  23:55:35  -6.64  -5.14  -458.021452    2      1      
iter:   7  23:57:42  -7.10  -5.36  -458.021447    2      1      
iter:   8  23:59:48  -7.46  -5.49  -458.021507    2      1      

Converged after 8 iterations.

Dipole moment: (-61.896389, -49.098095, -0.356464) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.546025
Potential:     -744.032019
External:        +0.000000
XC:            -512.806754
Entropy (-ST):   -0.319560
Local:          +19.431021
--------------------------
Free energy:   -458.181287
Extrapolated:  -458.021507

Fermi level: -6.76749

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08066    0.21293
  0   319     -7.08022    0.21289
  0   320     -6.75193    0.10248
  0   321     -6.71251    0.08132

  1   318     -7.09817    0.42874
  1   319     -7.08035    0.42580
  1   320     -6.73314    0.18443
  1   321     -6.55963    0.04942



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41574
  1 Sn   -0.00000    0.00627   -2.42881
  2 Sn   -0.00000    0.01029    1.44776
  3 O    -2.38573   -0.00168   -0.71163
  4 O     2.38573   -0.00168   -0.71163
  5 O     0.00000   -0.00793    0.01674
  6 O     0.00000   -0.00345    0.34412
  7 Sn   -0.00000    0.00640    0.70096
  8 Sn   -0.00000    0.01621    0.35387
  9 O    -0.91600    0.05473    0.03169
 10 O     0.91600    0.05473    0.03169
 11 O     0.00000   -0.00317   -0.36625
 12 O    -0.00000    0.00857   -0.00585
 13 Sn   -0.00000    0.01257    0.00211
 14 Sn    0.00000   -0.00813   -0.01219
 15 O    -0.01378   -0.00202    0.00344
 16 O     0.01378   -0.00202    0.00344
 17 O    -0.00000    0.00693    0.00111
 18 O    -0.00000    0.00466   -0.00914
 19 Sn    0.00000   -0.01373    0.03239
 20 Ir    0.00000   -0.05233   -0.03127
 21 O     0.01060    0.00481   -0.00661
 22 O    -0.01060    0.00481   -0.00661
 23 O     0.00000   -0.00291   -0.01973
 24 O    -0.00000    0.00041    1.37973
 25 Sn    0.00000   -0.01728   -2.39039
 26 Sn    0.00000   -0.00249    1.39922
 27 O    -2.40810   -0.02105   -0.72909
 28 O     2.40810   -0.02105   -0.72909
 29 O    -0.00000    0.00420   -0.02091
 30 O    -0.00000    0.00679    0.40168
 31 Sn    0.00000   -0.02612    0.70607
 32 Sn    0.00000   -0.10643    0.11212
 33 O    -0.97321   -0.05500    0.02752
 34 O     0.97321   -0.05500    0.02752
 35 O     0.00000   -0.05651   -0.48054
 36 O    -0.00000    0.00609   -0.00721
 37 Sn    0.00000   -0.01562   -0.00988
 38 Sn   -0.00000    0.00143   -0.00121
 39 O    -0.00226    0.01292   -0.00900
 40 O     0.00226    0.01292   -0.00900
 41 O    -0.00000    0.01278    0.02321
 42 O     0.00000   -0.00286   -0.01215
 43 Sn   -0.00000    0.01495    0.05190
 44 Sn   -0.00000    0.02062   -0.19081
 45 O    -0.00934   -0.01417    0.02117
 46 O     0.00934   -0.01417    0.02117
 47 O     0.00000   -0.01289   -0.03676
 48 O     0.00000   -0.00252    1.41950
 49 Sn   -0.00000    0.01097   -2.39698
 50 Sn    0.00000   -0.00771    1.43797
 51 O    -2.40768    0.02277   -0.72728
 52 O     2.40768    0.02277   -0.72728
 53 O    -0.00000    0.00296    0.03143
 54 O     0.00000   -0.00354    0.35056
 55 Sn   -0.00000    0.02034    0.71843
 56 Sn   -0.00000    0.07747    0.12681
 57 O    -0.98915   -0.01647    0.07340
 58 O     0.98915   -0.01647    0.07340
 59 O    -0.00000    0.03391   -0.40141
 60 O     0.00000   -0.02867    0.00179
 61 Sn   -0.00000    0.00965   -0.00281
 62 Sn   -0.00000    0.00426   -0.00391
 63 O     0.01072   -0.01010   -0.01374
 64 O    -0.01072   -0.01010   -0.01374
 65 O     0.00000   -0.01920    0.01529
 66 O     0.00000   -0.00247   -0.00847
 67 Sn   -0.00000    0.00580    0.06068
 68 Sn   -0.00000    0.04903    0.04270
 69 O    -0.02630   -0.02688    0.03343
 70 O     0.02630   -0.02688    0.03343
 71 O    -0.00000    0.00834   -0.02130
 72 N    -0.00000    0.00583   -0.00520
 73 N     0.00000   -0.00465    0.07503
 74 O    -0.00000    0.00763    0.00729

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O Sn  O    Sn   O         
            O   OSn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.973356   26.228555    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.301157   27.105543    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.607163   24.149043    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:22:38  -4.55   +inf  -458.019792    3      1      
iter:   2  00:24:45  -5.44  -4.32  -458.023718    3      1      
iter:   3  00:26:53  -6.02  -4.32  -458.021613    3      1      
iter:   4  00:28:59  -5.95  -4.82  -458.021354    2      1      
iter:   5  00:31:07  -6.61  -5.06  -458.021442    2      1      
iter:   6  00:33:13  -6.77  -5.19  -458.021364    2      1      
iter:   7  00:35:18  -7.12  -5.32  -458.021568    2      1      
iter:   8  00:37:27  -7.60  -5.41  -458.021536    2      1      

Converged after 8 iterations.

Dipole moment: (-61.896401, -49.097916, -0.356038) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.526846
Potential:     -744.016577
External:        +0.000000
XC:            -512.803120
Entropy (-ST):   -0.319456
Local:          +19.431043
--------------------------
Free energy:   -458.181264
Extrapolated:  -458.021536

Fermi level: -6.76719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08049    0.21294
  0   319     -7.08006    0.21290
  0   320     -6.75148    0.10240
  0   321     -6.71220    0.08131

  1   318     -7.09797    0.42875
  1   319     -7.08020    0.42583
  1   320     -6.73282    0.18441
  1   321     -6.55932    0.04942



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41617
  1 Sn   -0.00000    0.00622   -2.42868
  2 Sn   -0.00000    0.01030    1.44777
  3 O    -2.38608   -0.00168   -0.71216
  4 O     2.38608   -0.00168   -0.71216
  5 O     0.00000   -0.00792    0.01625
  6 O     0.00000   -0.00344    0.34387
  7 Sn   -0.00000    0.00640    0.70089
  8 Sn   -0.00000    0.01620    0.35363
  9 O    -0.91605    0.05474    0.03159
 10 O     0.91605    0.05474    0.03159
 11 O     0.00000   -0.00317   -0.36628
 12 O    -0.00000    0.00858   -0.00582
 13 Sn   -0.00000    0.01257    0.00197
 14 Sn    0.00000   -0.00814   -0.01218
 15 O    -0.01384   -0.00202    0.00345
 16 O     0.01384   -0.00202    0.00345
 17 O    -0.00000    0.00692    0.00125
 18 O    -0.00000    0.00463   -0.00896
 19 Sn    0.00000   -0.01372    0.03236
 20 Ir    0.00000   -0.05240   -0.02709
 21 O     0.01049    0.00515   -0.00670
 22 O    -0.01049    0.00515   -0.00670
 23 O     0.00000   -0.00279   -0.01996
 24 O    -0.00000    0.00037    1.38016
 25 Sn    0.00000   -0.01726   -2.39022
 26 Sn    0.00000   -0.00251    1.39923
 27 O    -2.40845   -0.02105   -0.72962
 28 O     2.40845   -0.02105   -0.72962
 29 O    -0.00000    0.00420   -0.02139
 30 O    -0.00000    0.00678    0.40143
 31 Sn    0.00000   -0.02612    0.70600
 32 Sn    0.00000   -0.10643    0.11193
 33 O    -0.97326   -0.05500    0.02742
 34 O     0.97326   -0.05500    0.02742
 35 O     0.00000   -0.05651   -0.48059
 36 O    -0.00000    0.00610   -0.00713
 37 Sn    0.00000   -0.01563   -0.01010
 38 Sn   -0.00000    0.00143   -0.00102
 39 O    -0.00235    0.01296   -0.00899
 40 O     0.00235    0.01296   -0.00899
 41 O    -0.00000    0.01282    0.02333
 42 O     0.00000   -0.00288   -0.01145
 43 Sn   -0.00000    0.01507    0.05203
 44 Sn   -0.00000    0.02056   -0.19068
 45 O    -0.00915   -0.01424    0.02099
 46 O     0.00915   -0.01424    0.02099
 47 O     0.00000   -0.01303   -0.03656
 48 O     0.00000   -0.00250    1.41998
 49 Sn   -0.00000    0.01101   -2.39686
 50 Sn    0.00000   -0.00771    1.43795
 51 O    -2.40802    0.02277   -0.72781
 52 O     2.40802    0.02277   -0.72781
 53 O    -0.00000    0.00295    0.03096
 54 O     0.00000   -0.00354    0.35029
 55 Sn   -0.00000    0.02035    0.71832
 56 Sn   -0.00000    0.07748    0.12662
 57 O    -0.98920   -0.01648    0.07330
 58 O     0.98920   -0.01648    0.07330
 59 O    -0.00000    0.03391   -0.40145
 60 O     0.00000   -0.02868    0.00185
 61 Sn   -0.00000    0.00963   -0.00305
 62 Sn   -0.00000    0.00427   -0.00387
 63 O     0.01062   -0.01014   -0.01373
 64 O    -0.01062   -0.01014   -0.01373
 65 O     0.00000   -0.01922    0.01544
 66 O     0.00000   -0.00242   -0.00815
 67 Sn   -0.00000    0.00567    0.06055
 68 Sn   -0.00000    0.04879    0.04232
 69 O    -0.02611   -0.02692    0.03339
 70 O     0.02611   -0.02692    0.03339
 71 O    -0.00000    0.00833   -0.02140
 72 N     0.00000   -0.01427   -0.00306
 73 N    -0.00000    0.00212    0.08279
 74 O    -0.00000    0.00760    0.00305

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O Sn  O    Sn   O         
            O   OSn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.975358   26.227215    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.304044   27.104919    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.607250   24.149126    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:00:07  -4.53   +inf  -458.018701    3      1      
iter:   2  01:02:16  -5.38  -4.19  -458.024730    3      1      
iter:   3  01:04:21  -5.92  -4.16  -458.021202    3      1      
iter:   4  01:06:29  -5.79  -4.72  -458.021484    3      1      
iter:   5  01:08:37  -6.54  -5.04  -458.021595    2      1      
iter:   6  01:10:44  -6.68  -5.14  -458.021351    2      1      
iter:   7  01:12:52  -7.01  -5.31  -458.021376    2      1      
iter:   8  01:14:57  -7.47  -5.42  -458.021374    2      1      

Converged after 8 iterations.

Dipole moment: (-61.896383, -49.097958, -0.356121) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.509633
Potential:     -744.001107
External:        +0.000000
XC:            -512.801180
Entropy (-ST):   -0.319770
Local:          +19.431165
--------------------------
Free energy:   -458.181260
Extrapolated:  -458.021374

Fermi level: -6.76746

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08035    0.21290
  0   319     -7.07988    0.21286
  0   320     -6.75167    0.10236
  0   321     -6.71257    0.08136

  1   318     -7.09784    0.42869
  1   319     -7.08002    0.42575
  1   320     -6.73319    0.18451
  1   321     -6.55968    0.04946



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41555
  1 Sn   -0.00000    0.00623   -2.42887
  2 Sn   -0.00000    0.01027    1.44751
  3 O    -2.38587   -0.00169   -0.71169
  4 O     2.38587   -0.00169   -0.71169
  5 O     0.00000   -0.00793    0.01682
  6 O     0.00000   -0.00345    0.34410
  7 Sn   -0.00000    0.00640    0.70093
  8 Sn   -0.00000    0.01621    0.35391
  9 O    -0.91598    0.05473    0.03163
 10 O     0.91598    0.05473    0.03163
 11 O     0.00000   -0.00317   -0.36632
 12 O    -0.00000    0.00857   -0.00585
 13 Sn   -0.00000    0.01247    0.00208
 14 Sn    0.00000   -0.00812   -0.01217
 15 O    -0.01378   -0.00202    0.00333
 16 O     0.01378   -0.00202    0.00333
 17 O    -0.00000    0.00690    0.00122
 18 O    -0.00000    0.00461   -0.00930
 19 Sn    0.00000   -0.01368    0.03239
 20 Ir    0.00000   -0.05204   -0.02637
 21 O     0.01052    0.00497   -0.00639
 22 O    -0.01052    0.00497   -0.00639
 23 O     0.00000   -0.00288   -0.01969
 24 O    -0.00000    0.00043    1.37957
 25 Sn    0.00000   -0.01726   -2.39046
 26 Sn    0.00000   -0.00246    1.39897
 27 O    -2.40824   -0.02105   -0.72912
 28 O     2.40824   -0.02105   -0.72912
 29 O    -0.00000    0.00420   -0.02084
 30 O    -0.00000    0.00679    0.40166
 31 Sn    0.00000   -0.02612    0.70603
 32 Sn    0.00000   -0.10642    0.11218
 33 O    -0.97319   -0.05501    0.02746
 34 O     0.97319   -0.05501    0.02746
 35 O     0.00000   -0.05651   -0.48062
 36 O    -0.00000    0.00610   -0.00730
 37 Sn    0.00000   -0.01550   -0.00990
 38 Sn   -0.00000    0.00142   -0.00116
 39 O    -0.00227    0.01291   -0.00912
 40 O     0.00227    0.01291   -0.00912
 41 O    -0.00000    0.01282    0.02300
 42 O     0.00000   -0.00285   -0.01230
 43 Sn   -0.00000    0.01495    0.05205
 44 Sn   -0.00000    0.02046   -0.19026
 45 O    -0.00913   -0.01402    0.02115
 46 O     0.00913   -0.01402    0.02115
 47 O     0.00000   -0.01296   -0.03656
 48 O     0.00000   -0.00253    1.41935
 49 Sn   -0.00000    0.01100   -2.39705
 50 Sn    0.00000   -0.00771    1.43773
 51 O    -2.40782    0.02278   -0.72734
 52 O     2.40782    0.02278   -0.72734
 53 O    -0.00000    0.00296    0.03139
 54 O     0.00000   -0.00354    0.35054
 55 Sn   -0.00000    0.02034    0.71839
 56 Sn   -0.00000    0.07746    0.12684
 57 O    -0.98913   -0.01646    0.07333
 58 O     0.98913   -0.01646    0.07333
 59 O    -0.00000    0.03391   -0.40149
 60 O     0.00000   -0.02867    0.00171
 61 Sn   -0.00000    0.00961   -0.00281
 62 Sn   -0.00000    0.00426   -0.00391
 63 O     0.01072   -0.01009   -0.01384
 64 O    -0.01072   -0.01009   -0.01384
 65 O     0.00000   -0.01917    0.01517
 66 O     0.00000   -0.00243   -0.00863
 67 Sn   -0.00000    0.00575    0.06070
 68 Sn   -0.00000    0.04882    0.04267
 69 O    -0.02628   -0.02684    0.03330
 70 O     0.02628   -0.02684    0.03330
 71 O    -0.00000    0.00836   -0.02123
 72 N     0.00000   -0.02751    0.00213
 73 N    -0.00000    0.02299    0.09297
 74 O    -0.00000    0.00690    0.00049

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O Sn  O    Sn   O         
            O   OSn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.977032   26.225922    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.307385   27.104784    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.607369   24.149241    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:37:45  -4.49   +inf  -458.024297    2      1      
iter:   2  01:39:50  -5.32  -4.23  -458.018912    3      1      
iter:   3  01:41:56  -5.81  -4.20  -458.021943    3      1      
iter:   4  01:44:02  -5.70  -4.75  -458.021203    2      1      
iter:   5  01:46:05  -6.50  -4.93  -458.021436    2      1      
iter:   6  01:48:13  -6.73  -5.11  -458.021486    2      1      
iter:   7  01:50:18  -6.79  -5.27  -458.021672    2      1      
iter:   8  01:52:21  -7.40  -5.33  -458.021645    2      1      

Converged after 8 iterations.

Dipole moment: (-61.896387, -49.097714, -0.356150) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.520977
Potential:     -744.011582
External:        +0.000000
XC:            -512.802627
Entropy (-ST):   -0.319467
Local:          +19.431321
--------------------------
Free energy:   -458.181378
Extrapolated:  -458.021645

Fermi level: -6.76720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08053    0.21294
  0   319     -7.08007    0.21290
  0   320     -6.75151    0.10241
  0   321     -6.71221    0.08131

  1   318     -7.09800    0.42876
  1   319     -7.08022    0.42583
  1   320     -6.73282    0.18440
  1   321     -6.55933    0.04941



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41621
  1 Sn   -0.00000    0.00619   -2.42854
  2 Sn   -0.00000    0.01028    1.44816
  3 O    -2.38601   -0.00170   -0.71197
  4 O     2.38601   -0.00170   -0.71197
  5 O     0.00000   -0.00793    0.01639
  6 O     0.00000   -0.00345    0.34393
  7 Sn   -0.00000    0.00640    0.70099
  8 Sn   -0.00000    0.01621    0.35371
  9 O    -0.91605    0.05473    0.03170
 10 O     0.91605    0.05473    0.03170
 11 O     0.00000   -0.00317   -0.36618
 12 O    -0.00000    0.00858   -0.00567
 13 Sn   -0.00000    0.01250    0.00205
 14 Sn    0.00000   -0.00811   -0.01208
 15 O    -0.01383   -0.00201    0.00357
 16 O     0.01383   -0.00201    0.00357
 17 O    -0.00000    0.00687    0.00159
 18 O    -0.00000    0.00457   -0.00882
 19 Sn    0.00000   -0.01362    0.03213
 20 Ir    0.00000   -0.05206   -0.01963
 21 O     0.01023    0.00546   -0.00642
 22 O    -0.01023    0.00546   -0.00642
 23 O     0.00000   -0.00298   -0.02021
 24 O    -0.00000    0.00041    1.38021
 25 Sn    0.00000   -0.01725   -2.39012
 26 Sn    0.00000   -0.00247    1.39961
 27 O    -2.40838   -0.02104   -0.72941
 28 O     2.40838   -0.02104   -0.72941
 29 O    -0.00000    0.00421   -0.02128
 30 O    -0.00000    0.00679    0.40149
 31 Sn    0.00000   -0.02612    0.70610
 32 Sn    0.00000   -0.10643    0.11203
 33 O    -0.97326   -0.05500    0.02753
 34 O     0.97326   -0.05500    0.02753
 35 O     0.00000   -0.05651   -0.48049
 36 O    -0.00000    0.00609   -0.00706
 37 Sn    0.00000   -0.01553   -0.00994
 38 Sn   -0.00000    0.00142   -0.00094
 39 O    -0.00232    0.01292   -0.00889
 40 O     0.00232    0.01292   -0.00889
 41 O    -0.00000    0.01281    0.02331
 42 O     0.00000   -0.00287   -0.01145
 43 Sn   -0.00000    0.01506    0.05155
 44 Sn   -0.00000    0.02038   -0.19114
 45 O    -0.00909   -0.01431    0.02058
 46 O     0.00909   -0.01431    0.02058
 47 O     0.00000   -0.01294   -0.03703
 48 O     0.00000   -0.00252    1.42009
 49 Sn   -0.00000    0.01102   -2.39674
 50 Sn    0.00000   -0.00771    1.43837
 51 O    -2.40795    0.02279   -0.72763
 52 O     2.40795    0.02279   -0.72763
 53 O    -0.00000    0.00295    0.03096
 54 O     0.00000   -0.00354    0.35036
 55 Sn   -0.00000    0.02034    0.71845
 56 Sn   -0.00000    0.07747    0.12668
 57 O    -0.98920   -0.01647    0.07341
 58 O     0.98920   -0.01647    0.07341
 59 O    -0.00000    0.03392   -0.40136
 60 O     0.00000   -0.02866    0.00195
 61 Sn   -0.00000    0.00959   -0.00293
 62 Sn   -0.00000    0.00426   -0.00381
 63 O     0.01063   -0.01011   -0.01364
 64 O    -0.01063   -0.01011   -0.01364
 65 O     0.00000   -0.01914    0.01553
 66 O     0.00000   -0.00238   -0.00803
 67 Sn   -0.00000    0.00557    0.06008
 68 Sn   -0.00000    0.04868    0.04191
 69 O    -0.02609   -0.02680    0.03324
 70 O     0.02609   -0.02680    0.03324
 71 O    -0.00000    0.00842   -0.02159
 72 N     0.00000   -0.02793   -0.01457
 73 N    -0.00000    0.03698    0.10149
 74 O    -0.00000    0.00568   -0.00588

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O Sn  O    Sn   O         
            O   OSn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.978583   26.224545    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.310818   27.104789    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.607481   24.149288    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:15:24  -4.47   +inf  -458.019166    3      1      
iter:   2  02:17:27  -5.27  -4.21  -458.024858    3      1      
iter:   3  02:19:33  -5.76  -4.18  -458.021551    3      1      
iter:   4  02:21:39  -5.66  -4.72  -458.021810    3      1      
iter:   5  02:23:45  -6.40  -5.00  -458.021915    2      1      
iter:   6  02:25:52  -6.60  -5.07  -458.021637    2      1      
iter:   7  02:27:58  -6.77  -5.23  -458.021712    2      1      
iter:   8  02:30:04  -7.34  -5.38  -458.021719    2      1      
iter:   9  02:32:08  -7.91  -5.45  -458.021755    2      1      

Converged after 9 iterations.

Dipole moment: (-61.896383, -49.097759, -0.356113) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.517866
Potential:     -744.007998
External:        +0.000000
XC:            -512.803102
Entropy (-ST):   -0.319686
Local:          +19.431322
--------------------------
Free energy:   -458.181598
Extrapolated:  -458.021755

Fermi level: -6.76737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08038    0.21292
  0   319     -7.07992    0.21287
  0   320     -6.75159    0.10236
  0   321     -6.71245    0.08134

  1   318     -7.09787    0.42871
  1   319     -7.08006    0.42577
  1   320     -6.73306    0.18447
  1   321     -6.55958    0.04945



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41575
  1 Sn   -0.00000    0.00625   -2.42870
  2 Sn   -0.00000    0.01027    1.44769
  3 O    -2.38593   -0.00169   -0.71179
  4 O     2.38593   -0.00169   -0.71179
  5 O     0.00000   -0.00792    0.01669
  6 O     0.00000   -0.00345    0.34402
  7 Sn   -0.00000    0.00640    0.70096
  8 Sn   -0.00000    0.01622    0.35386
  9 O    -0.91601    0.05473    0.03164
 10 O     0.91601    0.05473    0.03164
 11 O     0.00000   -0.00318   -0.36633
 12 O    -0.00000    0.00858   -0.00581
 13 Sn   -0.00000    0.01246    0.00207
 14 Sn    0.00000   -0.00808   -0.01206
 15 O    -0.01381   -0.00202    0.00340
 16 O     0.01381   -0.00202    0.00340
 17 O    -0.00000    0.00685    0.00144
 18 O    -0.00000    0.00456   -0.00913
 19 Sn    0.00000   -0.01362    0.03220
 20 Ir    0.00000   -0.05157   -0.02005
 21 O     0.01030    0.00530   -0.00624
 22 O    -0.01030    0.00530   -0.00624
 23 O     0.00000   -0.00299   -0.01986
 24 O    -0.00000    0.00042    1.37974
 25 Sn    0.00000   -0.01726   -2.39031
 26 Sn    0.00000   -0.00247    1.39915
 27 O    -2.40830   -0.02104   -0.72923
 28 O     2.40830   -0.02104   -0.72923
 29 O    -0.00000    0.00420   -0.02097
 30 O    -0.00000    0.00679    0.40158
 31 Sn    0.00000   -0.02612    0.70607
 32 Sn    0.00000   -0.10642    0.11216
 33 O    -0.97321   -0.05501    0.02746
 34 O     0.97321   -0.05501    0.02746
 35 O     0.00000   -0.05651   -0.48063
 36 O    -0.00000    0.00610   -0.00727
 37 Sn    0.00000   -0.01547   -0.00981
 38 Sn   -0.00000    0.00140   -0.00101
 39 O    -0.00229    0.01291   -0.00906
 40 O     0.00229    0.01291   -0.00906
 41 O    -0.00000    0.01285    0.02303
 42 O     0.00000   -0.00283   -0.01203
 43 Sn   -0.00000    0.01498    0.05165
 44 Sn   -0.00000    0.02026   -0.19051
 45 O    -0.00898   -0.01403    0.02057
 46 O     0.00898   -0.01403    0.02057
 47 O     0.00000   -0.01285   -0.03666
 48 O     0.00000   -0.00252    1.41954
 49 Sn   -0.00000    0.01097   -2.39688
 50 Sn    0.00000   -0.00771    1.43792
 51 O    -2.40788    0.02278   -0.72744
 52 O     2.40788    0.02278   -0.72744
 53 O    -0.00000    0.00295    0.03128
 54 O     0.00000   -0.00354    0.35046
 55 Sn   -0.00000    0.02034    0.71843
 56 Sn   -0.00000    0.07746    0.12681
 57 O    -0.98916   -0.01646    0.07334
 58 O     0.98916   -0.01646    0.07334
 59 O    -0.00000    0.03391   -0.40149
 60 O     0.00000   -0.02867    0.00176
 61 Sn   -0.00000    0.00956   -0.00280
 62 Sn   -0.00000    0.00424   -0.00382
 63 O     0.01068   -0.01008   -0.01379
 64 O    -0.01068   -0.01008   -0.01379
 65 O     0.00000   -0.01914    0.01530
 66 O     0.00000   -0.00241   -0.00838
 67 Sn   -0.00000    0.00564    0.06036
 68 Sn   -0.00000    0.04864    0.04234
 69 O    -0.02620   -0.02679    0.03327
 70 O     0.02620   -0.02679    0.03327
 71 O    -0.00000    0.00836   -0.02126
 72 N     0.00000   -0.02687   -0.01224
 73 N    -0.00000    0.06402    0.10283
 74 O    -0.00000    0.00489   -0.00652

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O Sn  O    Sn   O         
            O   OSn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.980001   26.223261    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.314556   27.105123    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.607603   24.149321    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:53:02  -4.43   +inf  -458.023722    3      1      
iter:   2  02:55:11  -5.24  -4.40  -458.020507    3      1      
iter:   3  02:57:16  -5.73  -4.38  -458.022367    3      1      
iter:   4  02:59:23  -5.68  -4.82  -458.022002    3      1      
iter:   5  03:01:32  -6.30  -5.02  -458.022097    2      1      
iter:   6  03:03:40  -6.61  -5.14  -458.022131    2      1      
iter:   7  03:05:48  -6.66  -5.34  -458.022172    2      1      
iter:   8  03:07:56  -7.27  -5.45  -458.022153    2      1      
iter:   9  03:09:59  -7.72  -5.56  -458.022143    2      1      

Converged after 9 iterations.

Dipole moment: (-61.896384, -49.097721, -0.356124) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.533920
Potential:     -744.021395
External:        +0.000000
XC:            -512.806169
Entropy (-ST):   -0.319644
Local:          +19.431324
--------------------------
Free energy:   -458.181965
Extrapolated:  -458.022143

Fermi level: -6.76735

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08044    0.21292
  0   319     -7.07995    0.21288
  0   320     -6.75156    0.10236
  0   321     -6.71241    0.08134

  1   318     -7.09791    0.42872
  1   319     -7.08011    0.42579
  1   320     -6.73302    0.18445
  1   321     -6.55955    0.04944



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41581
  1 Sn   -0.00000    0.00622   -2.42864
  2 Sn   -0.00000    0.01026    1.44778
  3 O    -2.38602   -0.00168   -0.71193
  4 O     2.38602   -0.00168   -0.71193
  5 O     0.00000   -0.00792    0.01660
  6 O     0.00000   -0.00345    0.34399
  7 Sn   -0.00000    0.00640    0.70098
  8 Sn   -0.00000    0.01622    0.35382
  9 O    -0.91602    0.05473    0.03168
 10 O     0.91602    0.05473    0.03168
 11 O     0.00000   -0.00318   -0.36625
 12 O    -0.00000    0.00858   -0.00571
 13 Sn   -0.00000    0.01247    0.00206
 14 Sn    0.00000   -0.00807   -0.01204
 15 O    -0.01382   -0.00202    0.00348
 16 O     0.01382   -0.00202    0.00348
 17 O    -0.00000    0.00682    0.00162
 18 O    -0.00000    0.00454   -0.00899
 19 Sn    0.00000   -0.01362    0.03215
 20 Ir    0.00000   -0.05134   -0.01865
 21 O     0.01017    0.00541   -0.00602
 22 O    -0.01017    0.00541   -0.00602
 23 O     0.00000   -0.00304   -0.01992
 24 O    -0.00000    0.00042    1.37982
 25 Sn    0.00000   -0.01726   -2.39025
 26 Sn    0.00000   -0.00245    1.39925
 27 O    -2.40838   -0.02105   -0.72935
 28 O     2.40838   -0.02105   -0.72935
 29 O    -0.00000    0.00419   -0.02108
 30 O    -0.00000    0.00679    0.40155
 31 Sn    0.00000   -0.02612    0.70608
 32 Sn    0.00000   -0.10643    0.11212
 33 O    -0.97322   -0.05501    0.02750
 34 O     0.97322   -0.05501    0.02750
 35 O     0.00000   -0.05651   -0.48056
 36 O    -0.00000    0.00609   -0.00720
 37 Sn    0.00000   -0.01546   -0.00980
 38 Sn   -0.00000    0.00141   -0.00094
 39 O    -0.00231    0.01291   -0.00899
 40 O     0.00231    0.01291   -0.00899
 41 O    -0.00000    0.01286    0.02311
 42 O     0.00000   -0.00283   -0.01172
 43 Sn   -0.00000    0.01511    0.05149
 44 Sn   -0.00000    0.02013   -0.19062
 45 O    -0.00888   -0.01395    0.02038
 46 O     0.00888   -0.01395    0.02038
 47 O     0.00000   -0.01278   -0.03675
 48 O     0.00000   -0.00251    1.41963
 49 Sn   -0.00000    0.01100   -2.39681
 50 Sn    0.00000   -0.00772    1.43806
 51 O    -2.40797    0.02278   -0.72758
 52 O     2.40797    0.02278   -0.72758
 53 O    -0.00000    0.00296    0.03113
 54 O     0.00000   -0.00354    0.35043
 55 Sn   -0.00000    0.02033    0.71845
 56 Sn   -0.00000    0.07746    0.12674
 57 O    -0.98917   -0.01646    0.07338
 58 O     0.98917   -0.01646    0.07338
 59 O    -0.00000    0.03392   -0.40142
 60 O     0.00000   -0.02866    0.00185
 61 Sn   -0.00000    0.00954   -0.00279
 62 Sn   -0.00000    0.00422   -0.00381
 63 O     0.01066   -0.01008   -0.01371
 64 O    -0.01066   -0.01008   -0.01371
 65 O     0.00000   -0.01912    0.01543
 66 O     0.00000   -0.00238   -0.00818
 67 Sn   -0.00000    0.00551    0.06021
 68 Sn   -0.00000    0.04855    0.04220
 69 O    -0.02617   -0.02678    0.03336
 70 O     0.02617   -0.02678    0.03336
 71 O    -0.00000    0.00833   -0.02128
 72 N     0.00000   -0.02014   -0.02062
 73 N    -0.00000    0.07717    0.09638
 74 O    -0.00000    0.00386   -0.00797

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O Sn  O    Sn   O         
            O   OSn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.981149   26.221987    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.318395   27.105699    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.607746   24.149368    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:30:23  -4.42   +inf  -458.023480    3      1      
iter:   2  03:32:28  -5.20  -4.50  -458.021525    3      1      
iter:   3  03:34:32  -5.68  -4.51  -458.022683    3      1      
iter:   4  03:36:38  -5.64  -4.84  -458.022570    3      1      
iter:   5  03:38:44  -6.23  -4.99  -458.022601    2      1      
iter:   6  03:40:48  -6.56  -5.06  -458.022567    2      1      
iter:   7  03:42:56  -6.60  -5.32  -458.022528    2      1      
iter:   8  03:45:02  -7.13  -5.36  -458.022530    2      1      
iter:   9  03:47:07  -7.68  -5.49  -458.022562    2      1      

Converged after 9 iterations.

Dipole moment: (-61.896384, -49.097699, -0.356187) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.552055
Potential:     -744.036097
External:        +0.000000
XC:            -512.809949
Entropy (-ST):   -0.319645
Local:          +19.431252
--------------------------
Free energy:   -458.182385
Extrapolated:  -458.022562

Fermi level: -6.76740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08050    0.21292
  0   319     -7.07999    0.21288
  0   320     -6.75161    0.10236
  0   321     -6.71245    0.08133

  1   318     -7.09796    0.42872
  1   319     -7.08016    0.42579
  1   320     -6.73306    0.18444
  1   321     -6.55960    0.04945



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41578
  1 Sn   -0.00000    0.00626   -2.42862
  2 Sn   -0.00000    0.01025    1.44768
  3 O    -2.38602   -0.00169   -0.71194
  4 O     2.38602   -0.00169   -0.71194
  5 O     0.00000   -0.00792    0.01664
  6 O     0.00000   -0.00346    0.34398
  7 Sn   -0.00000    0.00641    0.70098
  8 Sn   -0.00000    0.01622    0.35384
  9 O    -0.91602    0.05472    0.03165
 10 O     0.91602    0.05472    0.03165
 11 O     0.00000   -0.00319   -0.36628
 12 O    -0.00000    0.00858   -0.00574
 13 Sn   -0.00000    0.01249    0.00208
 14 Sn    0.00000   -0.00804   -0.01198
 15 O    -0.01383   -0.00203    0.00347
 16 O     0.01383   -0.00203    0.00347
 17 O    -0.00000    0.00678    0.00167
 18 O    -0.00000    0.00450   -0.00896
 19 Sn    0.00000   -0.01358    0.03213
 20 Ir    0.00000   -0.05088   -0.01698
 21 O     0.01010    0.00548   -0.00584
 22 O    -0.01010    0.00548   -0.00584
 23 O     0.00000   -0.00311   -0.01990
 24 O    -0.00000    0.00043    1.37976
 25 Sn    0.00000   -0.01727   -2.39026
 26 Sn    0.00000   -0.00244    1.39917
 27 O    -2.40838   -0.02104   -0.72936
 28 O     2.40838   -0.02104   -0.72936
 29 O    -0.00000    0.00419   -0.02105
 30 O    -0.00000    0.00680    0.40154
 31 Sn    0.00000   -0.02612    0.70609
 32 Sn    0.00000   -0.10643    0.11215
 33 O    -0.97322   -0.05500    0.02748
 34 O     0.97322   -0.05500    0.02748
 35 O     0.00000   -0.05650   -0.48059
 36 O    -0.00000    0.00610   -0.00725
 37 Sn    0.00000   -0.01546   -0.00969
 38 Sn   -0.00000    0.00139   -0.00091
 39 O    -0.00230    0.01290   -0.00900
 40 O     0.00230    0.01290   -0.00900
 41 O    -0.00000    0.01288    0.02306
 42 O     0.00000   -0.00280   -0.01176
 43 Sn   -0.00000    0.01510    0.05147
 44 Sn   -0.00000    0.01995   -0.19035
 45 O    -0.00880   -0.01385    0.02019
 46 O     0.00880   -0.01385    0.02019
 47 O     0.00000   -0.01270   -0.03673
 48 O     0.00000   -0.00252    1.41958
 49 Sn   -0.00000    0.01098   -2.39678
 50 Sn    0.00000   -0.00772    1.43800
 51 O    -2.40797    0.02278   -0.72760
 52 O     2.40797    0.02278   -0.72760
 53 O    -0.00000    0.00296    0.03113
 54 O     0.00000   -0.00354    0.35042
 55 Sn   -0.00000    0.02033    0.71846
 56 Sn   -0.00000    0.07746    0.12676
 57 O    -0.98917   -0.01645    0.07335
 58 O     0.98917   -0.01645    0.07335
 59 O    -0.00000    0.03392   -0.40145
 60 O     0.00000   -0.02866    0.00182
 61 Sn   -0.00000    0.00951   -0.00274
 62 Sn   -0.00000    0.00421   -0.00378
 63 O     0.01066   -0.01006   -0.01371
 64 O    -0.01066   -0.01006   -0.01371
 65 O     0.00000   -0.01911    0.01543
 66 O     0.00000   -0.00239   -0.00813
 67 Sn   -0.00000    0.00547    0.06029
 68 Sn   -0.00000    0.04847    0.04229
 69 O    -0.02618   -0.02675    0.03342
 70 O     0.02618   -0.02675    0.03342
 71 O    -0.00000    0.00832   -0.02120
 72 N     0.00000   -0.00481   -0.02908
 73 N    -0.00000    0.06253    0.08761
 74 O    -0.00000    0.00272   -0.01001

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   OSn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.982398   26.220678    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.322130   27.106161    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.607881   24.149402    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:07:52  -4.44   +inf  -458.023516    3      1      
iter:   2  04:09:53  -5.23  -4.61  -458.022186    2      1      
iter:   3  04:11:55  -5.71  -4.63  -458.023116    2      1      
iter:   4  04:14:00  -5.68  -4.85  -458.022822    2      1      
iter:   5  04:16:01  -6.27  -5.06  -458.022854    2      1      
iter:   6  04:18:06  -6.63  -5.13  -458.022915    2      1      
iter:   7  04:20:11  -6.65  -5.37  -458.022892    2      1      
iter:   8  04:22:16  -7.20  -5.48  -458.022850    2      1      
iter:   9  04:24:21  -7.60  -5.54  -458.022923    2      1      

Converged after 9 iterations.

Dipole moment: (-61.896380, -49.097679, -0.356134) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.558195
Potential:     -744.040738
External:        +0.000000
XC:            -512.811690
Entropy (-ST):   -0.319562
Local:          +19.431090
--------------------------
Free energy:   -458.182704
Extrapolated:  -458.022923

Fermi level: -6.76723

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08048    0.21294
  0   319     -7.07996    0.21289
  0   320     -6.75156    0.10243
  0   321     -6.71225    0.08131

  1   318     -7.09793    0.42874
  1   319     -7.08013    0.42581
  1   320     -6.73285    0.18439
  1   321     -6.55940    0.04943



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41584
  1 Sn   -0.00000    0.00626   -2.42862
  2 Sn   -0.00000    0.01025    1.44786
  3 O    -2.38587   -0.00170   -0.71184
  4 O     2.38587   -0.00170   -0.71184
  5 O     0.00000   -0.00792    0.01663
  6 O     0.00000   -0.00346    0.34397
  7 Sn   -0.00000    0.00641    0.70103
  8 Sn   -0.00000    0.01622    0.35388
  9 O    -0.91602    0.05471    0.03165
 10 O     0.91602    0.05471    0.03165
 11 O     0.00000   -0.00319   -0.36631
 12 O    -0.00000    0.00858   -0.00578
 13 Sn   -0.00000    0.01248    0.00213
 14 Sn    0.00000   -0.00803   -0.01199
 15 O    -0.01381   -0.00204    0.00346
 16 O     0.01381   -0.00204    0.00346
 17 O    -0.00000    0.00674    0.00158
 18 O    -0.00000    0.00446   -0.00907
 19 Sn    0.00000   -0.01356    0.03225
 20 Ir    0.00000   -0.05056   -0.01445
 21 O     0.00991    0.00567   -0.00575
 22 O    -0.00991    0.00567   -0.00575
 23 O     0.00000   -0.00313   -0.01975
 24 O    -0.00000    0.00044    1.37983
 25 Sn    0.00000   -0.01727   -2.39029
 26 Sn    0.00000   -0.00243    1.39936
 27 O    -2.40824   -0.02104   -0.72925
 28 O     2.40824   -0.02104   -0.72925
 29 O    -0.00000    0.00419   -0.02107
 30 O    -0.00000    0.00680    0.40153
 31 Sn    0.00000   -0.02612    0.70614
 32 Sn    0.00000   -0.10643    0.11219
 33 O    -0.97322   -0.05500    0.02748
 34 O     0.97322   -0.05500    0.02748
 35 O     0.00000   -0.05650   -0.48061
 36 O    -0.00000    0.00610   -0.00729
 37 Sn    0.00000   -0.01544   -0.00963
 38 Sn   -0.00000    0.00139   -0.00088
 39 O    -0.00229    0.01291   -0.00902
 40 O     0.00229    0.01291   -0.00902
 41 O    -0.00000    0.01290    0.02295
 42 O     0.00000   -0.00278   -0.01180
 43 Sn   -0.00000    0.01515    0.05166
 44 Sn   -0.00000    0.01975   -0.18988
 45 O    -0.00873   -0.01382    0.01998
 46 O     0.00873   -0.01382    0.01998
 47 O     0.00000   -0.01267   -0.03659
 48 O     0.00000   -0.00253    1.41966
 49 Sn   -0.00000    0.01097   -2.39678
 50 Sn    0.00000   -0.00772    1.43820
 51 O    -2.40782    0.02279   -0.72750
 52 O     2.40782    0.02279   -0.72750
 53 O    -0.00000    0.00296    0.03108
 54 O     0.00000   -0.00354    0.35042
 55 Sn   -0.00000    0.02033    0.71851
 56 Sn   -0.00000    0.07746    0.12678
 57 O    -0.98917   -0.01644    0.07335
 58 O     0.98917   -0.01644    0.07335
 59 O    -0.00000    0.03392   -0.40147
 60 O     0.00000   -0.02866    0.00179
 61 Sn   -0.00000    0.00948   -0.00270
 62 Sn   -0.00000    0.00420   -0.00380
 63 O     0.01066   -0.01006   -0.01373
 64 O    -0.01066   -0.01006   -0.01373
 65 O     0.00000   -0.01908    0.01540
 66 O     0.00000   -0.00237   -0.00820
 67 Sn   -0.00000    0.00541    0.06035
 68 Sn   -0.00000    0.04837    0.04244
 69 O    -0.02619   -0.02671    0.03344
 70 O     0.02619   -0.02671    0.03344
 71 O    -0.00000    0.00832   -0.02110
 72 N    -0.00000    0.00580   -0.03407
 73 N    -0.00000    0.02943    0.07362
 74 O    -0.00000    0.00190   -0.01131

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   OSn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.983914   26.219277    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.325835   27.106439    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.607999   24.149385    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:45:13  -4.43   +inf  -458.021652    3      1      
iter:   2  04:47:16  -5.24  -4.41  -458.024911    3      1      
iter:   3  04:49:19  -5.73  -4.39  -458.023118    3      1      
iter:   4  04:51:21  -5.64  -4.95  -458.023020    2      1      
iter:   5  04:53:24  -6.32  -5.16  -458.023063    2      1      
iter:   6  04:55:29  -6.65  -5.22  -458.023096    2      1      
iter:   7  04:57:31  -6.78  -5.36  -458.023132    2      1      
iter:   8  04:59:32  -7.42  -5.53  -458.023114    2      1      

Converged after 8 iterations.

Dipole moment: (-61.896383, -49.097669, -0.355583) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.552687
Potential:     -744.036450
External:        +0.000000
XC:            -512.810457
Entropy (-ST):   -0.319618
Local:          +19.430915
--------------------------
Free energy:   -458.182923
Extrapolated:  -458.023114

Fermi level: -6.76691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08004    0.21293
  0   319     -7.07952    0.21288
  0   320     -6.75111    0.10235
  0   321     -6.71195    0.08132

  1   318     -7.09749    0.42872
  1   319     -7.07970    0.42579
  1   320     -6.73255    0.18442
  1   321     -6.55911    0.04945



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41588
  1 Sn   -0.00000    0.00628   -2.42864
  2 Sn   -0.00000    0.01025    1.44773
  3 O    -2.38602   -0.00170   -0.71201
  4 O     2.38602   -0.00170   -0.71201
  5 O     0.00000   -0.00792    0.01653
  6 O     0.00000   -0.00346    0.34393
  7 Sn   -0.00000    0.00641    0.70095
  8 Sn   -0.00000    0.01622    0.35379
  9 O    -0.91603    0.05471    0.03162
 10 O     0.91603    0.05471    0.03162
 11 O     0.00000   -0.00319   -0.36630
 12 O    -0.00000    0.00858   -0.00577
 13 Sn   -0.00000    0.01248    0.00200
 14 Sn    0.00000   -0.00803   -0.01200
 15 O    -0.01384   -0.00204    0.00346
 16 O     0.01384   -0.00204    0.00346
 17 O    -0.00000    0.00669    0.00166
 18 O    -0.00000    0.00443   -0.00894
 19 Sn    0.00000   -0.01348    0.03223
 20 Ir    0.00000   -0.05019   -0.01643
 21 O     0.00989    0.00581   -0.00566
 22 O    -0.00989    0.00581   -0.00566
 23 O     0.00000   -0.00313   -0.01977
 24 O    -0.00000    0.00044    1.37987
 25 Sn    0.00000   -0.01727   -2.39032
 26 Sn    0.00000   -0.00243    1.39922
 27 O    -2.40839   -0.02104   -0.72943
 28 O     2.40839   -0.02104   -0.72943
 29 O    -0.00000    0.00420   -0.02117
 30 O    -0.00000    0.00680    0.40149
 31 Sn    0.00000   -0.02611    0.70605
 32 Sn    0.00000   -0.10643    0.11212
 33 O    -0.97322   -0.05500    0.02745
 34 O     0.97322   -0.05500    0.02745
 35 O     0.00000   -0.05650   -0.48061
 36 O    -0.00000    0.00611   -0.00725
 37 Sn    0.00000   -0.01543   -0.00978
 38 Sn   -0.00000    0.00137   -0.00090
 39 O    -0.00233    0.01291   -0.00904
 40 O     0.00233    0.01291   -0.00904
 41 O    -0.00000    0.01294    0.02294
 42 O     0.00000   -0.00276   -0.01172
 43 Sn   -0.00000    0.01504    0.05189
 44 Sn   -0.00000    0.01954   -0.18953
 45 O    -0.00853   -0.01378    0.01987
 46 O     0.00853   -0.01378    0.01987
 47 O     0.00000   -0.01275   -0.03649
 48 O     0.00000   -0.00253    1.41969
 49 Sn   -0.00000    0.01096   -2.39680
 50 Sn    0.00000   -0.00772    1.43806
 51 O    -2.40797    0.02279   -0.72767
 52 O     2.40797    0.02279   -0.72767
 53 O    -0.00000    0.00296    0.03099
 54 O     0.00000   -0.00354    0.35038
 55 Sn   -0.00000    0.02033    0.71841
 56 Sn   -0.00000    0.07746    0.12671
 57 O    -0.98918   -0.01644    0.07332
 58 O     0.98918   -0.01644    0.07332
 59 O    -0.00000    0.03392   -0.40146
 60 O     0.00000   -0.02866    0.00184
 61 Sn   -0.00000    0.00945   -0.00288
 62 Sn   -0.00000    0.00421   -0.00385
 63 O     0.01063   -0.01006   -0.01375
 64 O    -0.01063   -0.01006   -0.01375
 65 O     0.00000   -0.01907    0.01547
 66 O     0.00000   -0.00236   -0.00810
 67 Sn   -0.00000    0.00542    0.06028
 68 Sn   -0.00000    0.04822    0.04216
 69 O    -0.02610   -0.02665    0.03334
 70 O     0.02610   -0.02665    0.03334
 71 O    -0.00000    0.00841   -0.02112
 72 N    -0.00000    0.00237   -0.03481
 73 N    -0.00000    0.00697    0.05141
 74 O    -0.00000    0.00156   -0.00933

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   OSn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.985424   26.217873    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.329524   27.106703    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.608116   24.149371    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:22:36  -4.43   +inf  -458.023266    3      1      
iter:   2  05:24:38  -5.26  -4.75  -458.023336    2      1      
iter:   3  05:26:41  -5.39  -4.84  -458.023023    2      1      
iter:   4  05:28:42  -5.96  -4.91  -458.023400    2      1      
iter:   5  05:30:44  -6.49  -5.08  -458.023266    2      1      
iter:   6  05:32:48  -6.60  -5.19  -458.023291    2      1      
iter:   7  05:34:48  -6.76  -5.33  -458.023259    2      1      
iter:   8  05:36:51  -7.37  -5.47  -458.023268    2      1      
iter:   9  05:38:54  -7.70  -5.54  -458.023291    2      1      

Converged after 9 iterations.

Dipole moment: (-61.896385, -49.097771, -0.355573) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.545133
Potential:     -744.030399
External:        +0.000000
XC:            -512.809090
Entropy (-ST):   -0.319627
Local:          +19.430878
--------------------------
Free energy:   -458.183104
Extrapolated:  -458.023291

Fermi level: -6.76693

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08004    0.21292
  0   319     -7.07953    0.21288
  0   320     -6.75112    0.10235
  0   321     -6.71197    0.08133

  1   318     -7.09750    0.42872
  1   319     -7.07970    0.42579
  1   320     -6.73257    0.18442
  1   321     -6.55914    0.04945



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41581
  1 Sn   -0.00000    0.00628   -2.42864
  2 Sn   -0.00000    0.01025    1.44763
  3 O    -2.38604   -0.00170   -0.71199
  4 O     2.38604   -0.00170   -0.71199
  5 O     0.00000   -0.00792    0.01660
  6 O     0.00000   -0.00346    0.34395
  7 Sn   -0.00000    0.00641    0.70097
  8 Sn   -0.00000    0.01623    0.35382
  9 O    -0.91604    0.05471    0.03164
 10 O     0.91604    0.05471    0.03164
 11 O     0.00000   -0.00319   -0.36629
 12 O    -0.00000    0.00858   -0.00575
 13 Sn   -0.00000    0.01253    0.00197
 14 Sn    0.00000   -0.00799   -0.01199
 15 O    -0.01386   -0.00204    0.00348
 16 O     0.01386   -0.00204    0.00348
 17 O    -0.00000    0.00667    0.00179
 18 O    -0.00000    0.00441   -0.00893
 19 Sn    0.00000   -0.01350    0.03217
 20 Ir    0.00000   -0.04961   -0.01742
 21 O     0.00987    0.00581   -0.00552
 22 O    -0.00987    0.00581   -0.00552
 23 O     0.00000   -0.00315   -0.01968
 24 O    -0.00000    0.00044    1.37980
 25 Sn    0.00000   -0.01727   -2.39031
 26 Sn    0.00000   -0.00244    1.39912
 27 O    -2.40841   -0.02104   -0.72941
 28 O     2.40841   -0.02104   -0.72941
 29 O    -0.00000    0.00420   -0.02110
 30 O    -0.00000    0.00680    0.40151
 31 Sn    0.00000   -0.02612    0.70609
 32 Sn    0.00000   -0.10644    0.11214
 33 O    -0.97323   -0.05500    0.02747
 34 O     0.97323   -0.05500    0.02747
 35 O     0.00000   -0.05650   -0.48060
 36 O    -0.00000    0.00610   -0.00726
 37 Sn    0.00000   -0.01545   -0.00969
 38 Sn   -0.00000    0.00136   -0.00092
 39 O    -0.00233    0.01288   -0.00901
 40 O     0.00233    0.01288   -0.00901
 41 O    -0.00000    0.01294    0.02293
 42 O     0.00000   -0.00276   -0.01176
 43 Sn   -0.00000    0.01512    0.05181
 44 Sn   -0.00000    0.01944   -0.18924
 45 O    -0.00853   -0.01368    0.01973
 46 O     0.00853   -0.01368    0.01973
 47 O     0.00000   -0.01266   -0.03638
 48 O     0.00000   -0.00253    1.41962
 49 Sn   -0.00000    0.01096   -2.39680
 50 Sn    0.00000   -0.00772    1.43796
 51 O    -2.40799    0.02279   -0.72765
 52 O     2.40799    0.02279   -0.72765
 53 O    -0.00000    0.00295    0.03106
 54 O     0.00000   -0.00354    0.35040
 55 Sn   -0.00000    0.02033    0.71844
 56 Sn   -0.00000    0.07746    0.12673
 57 O    -0.98918   -0.01644    0.07334
 58 O     0.98918   -0.01644    0.07334
 59 O    -0.00000    0.03392   -0.40146
 60 O     0.00000   -0.02865    0.00186
 61 Sn   -0.00000    0.00942   -0.00284
 62 Sn   -0.00000    0.00419   -0.00385
 63 O     0.01062   -0.01004   -0.01374
 64 O    -0.01062   -0.01004   -0.01374
 65 O     0.00000   -0.01904    0.01551
 66 O     0.00000   -0.00234   -0.00805
 67 Sn   -0.00000    0.00536    0.06042
 68 Sn   -0.00000    0.04812    0.04233
 69 O    -0.02614   -0.02667    0.03346
 70 O     0.02614   -0.02667    0.03346
 71 O    -0.00000    0.00832   -0.02092
 72 N    -0.00000    0.00729   -0.01575
 73 N    -0.00000    0.01864    0.05276
 74 O    -0.00000    0.00058   -0.00904

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   OSn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.986812   26.216840    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.334197   27.108271    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.608277   24.149247    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:00:08  -4.26   +inf  -458.023940    2      1      
iter:   2  06:02:15  -5.04  -4.68  -458.023268    2      1      
iter:   3  06:04:23  -5.50  -4.72  -458.024133    2      1      
iter:   4  06:06:30  -5.52  -4.70  -458.023523    2      1      
iter:   5  06:08:36  -6.05  -5.02  -458.023564    2      1      
iter:   6  06:10:44  -6.39  -5.12  -458.023678    2      1      
iter:   7  06:12:49  -6.50  -5.29  -458.023609    2      1      
iter:   8  06:14:56  -7.10  -5.53  -458.023573    2      1      
iter:   9  06:17:00  -7.41  -5.57  -458.023657    2      1      

Converged after 9 iterations.

Dipole moment: (-61.896384, -49.097925, -0.355480) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.527437
Potential:     -744.016300
External:        +0.000000
XC:            -512.805666
Entropy (-ST):   -0.319516
Local:          +19.430630
--------------------------
Free energy:   -458.183414
Extrapolated:  -458.023657

Fermi level: -6.76670

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07999    0.21294
  0   319     -7.07947    0.21289
  0   320     -6.75108    0.10245
  0   321     -6.71168    0.08130

  1   318     -7.09744    0.42875
  1   319     -7.07964    0.42582
  1   320     -6.73228    0.18435
  1   321     -6.55886    0.04943



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41583
  1 Sn   -0.00000    0.00627   -2.42871
  2 Sn   -0.00000    0.01025    1.44776
  3 O    -2.38582   -0.00170   -0.71182
  4 O     2.38582   -0.00170   -0.71182
  5 O     0.00000   -0.00792    0.01666
  6 O     0.00000   -0.00346    0.34403
  7 Sn   -0.00000    0.00641    0.70098
  8 Sn   -0.00000    0.01623    0.35383
  9 O    -0.91603    0.05471    0.03166
 10 O     0.91603    0.05471    0.03166
 11 O     0.00000   -0.00320   -0.36627
 12 O    -0.00000    0.00859   -0.00580
 13 Sn   -0.00000    0.01254    0.00200
 14 Sn    0.00000   -0.00798   -0.01210
 15 O    -0.01382   -0.00206    0.00348
 16 O     0.01382   -0.00206    0.00348
 17 O    -0.00000    0.00660    0.00151
 18 O    -0.00000    0.00436   -0.00908
 19 Sn    0.00000   -0.01346    0.03243
 20 Ir    0.00000   -0.04929   -0.02034
 21 O     0.00963    0.00598   -0.00540
 22 O    -0.00963    0.00598   -0.00540
 23 O     0.00000   -0.00320   -0.01944
 24 O    -0.00000    0.00044    1.37982
 25 Sn    0.00000   -0.01727   -2.39038
 26 Sn    0.00000   -0.00243    1.39925
 27 O    -2.40818   -0.02104   -0.72924
 28 O     2.40818   -0.02104   -0.72924
 29 O    -0.00000    0.00419   -0.02104
 30 O    -0.00000    0.00680    0.40159
 31 Sn    0.00000   -0.02612    0.70609
 32 Sn    0.00000   -0.10644    0.11214
 33 O    -0.97322   -0.05500    0.02749
 34 O     0.97322   -0.05500    0.02749
 35 O     0.00000   -0.05649   -0.48058
 36 O    -0.00000    0.00611   -0.00728
 37 Sn    0.00000   -0.01545   -0.00965
 38 Sn   -0.00000    0.00135   -0.00097
 39 O    -0.00230    0.01290   -0.00904
 40 O     0.00230    0.01290   -0.00904
 41 O    -0.00000    0.01295    0.02283
 42 O     0.00000   -0.00274   -0.01184
 43 Sn   -0.00000    0.01514    0.05216
 44 Sn   -0.00000    0.01920   -0.18860
 45 O    -0.00845   -0.01356    0.01940
 46 O     0.00845   -0.01356    0.01940
 47 O     0.00000   -0.01257   -0.03615
 48 O     0.00000   -0.00253    1.41965
 49 Sn   -0.00000    0.01097   -2.39686
 50 Sn    0.00000   -0.00772    1.43810
 51 O    -2.40777    0.02279   -0.72749
 52 O     2.40777    0.02279   -0.72749
 53 O    -0.00000    0.00296    0.03111
 54 O     0.00000   -0.00354    0.35047
 55 Sn   -0.00000    0.02032    0.71845
 56 Sn   -0.00000    0.07746    0.12671
 57 O    -0.98918   -0.01644    0.07336
 58 O     0.98918   -0.01644    0.07336
 59 O    -0.00000    0.03392   -0.40143
 60 O     0.00000   -0.02866    0.00185
 61 Sn   -0.00000    0.00940   -0.00282
 62 Sn   -0.00000    0.00419   -0.00396
 63 O     0.01065   -0.01004   -0.01375
 64 O    -0.01065   -0.01004   -0.01375
 65 O     0.00000   -0.01902    0.01548
 66 O     0.00000   -0.00233   -0.00818
 67 Sn   -0.00000    0.00529    0.06067
 68 Sn   -0.00000    0.04801    0.04268
 69 O    -0.02620   -0.02664    0.03358
 70 O     0.02620   -0.02664    0.03358
 71 O    -0.00000    0.00832   -0.02072
 72 N     0.00000   -0.01000    0.01265
 73 N    -0.00000    0.04424    0.04256
 74 O     0.00000    0.00002   -0.00347

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.988216   26.215881    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.338942   27.109915    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.608433   24.149159    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:42:18  -4.25   +inf  -458.021875    3      1      
iter:   2  06:44:16  -5.01  -4.29  -458.026483    3      1      
iter:   3  06:46:17  -5.48  -4.26  -458.024004    3      1      
iter:   4  06:48:16  -5.53  -4.86  -458.023799    2      1      
iter:   5  06:50:17  -5.94  -5.02  -458.023877    2      1      
iter:   6  06:52:15  -6.38  -5.08  -458.023867    2      1      
iter:   7  06:54:13  -6.52  -5.27  -458.023937    2      1      
iter:   8  06:56:14  -7.11  -5.47  -458.023950    2      1      
iter:   9  06:58:09  -7.44  -5.61  -458.023898    2      1      

Converged after 9 iterations.

Dipole moment: (-61.896385, -49.098074, -0.355137) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.510609
Potential:     -744.003159
External:        +0.000000
XC:            -512.802174
Entropy (-ST):   -0.319661
Local:          +19.430656
--------------------------
Free energy:   -458.183728
Extrapolated:  -458.023898

Fermi level: -6.76663

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07968    0.21292
  0   319     -7.07916    0.21287
  0   320     -6.75082    0.10235
  0   321     -6.71168    0.08133

  1   318     -7.09714    0.42871
  1   319     -7.07934    0.42578
  1   320     -6.73227    0.18441
  1   321     -6.55886    0.04946



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41570
  1 Sn   -0.00000    0.00627   -2.42878
  2 Sn   -0.00000    0.01025    1.44742
  3 O    -2.38601   -0.00170   -0.71199
  4 O     2.38601   -0.00170   -0.71199
  5 O     0.00000   -0.00792    0.01665
  6 O     0.00000   -0.00346    0.34402
  7 Sn   -0.00000    0.00641    0.70085
  8 Sn   -0.00000    0.01623    0.35376
  9 O    -0.91602    0.05471    0.03163
 10 O     0.91602    0.05471    0.03163
 11 O     0.00000   -0.00320   -0.36627
 12 O    -0.00000    0.00858   -0.00578
 13 Sn   -0.00000    0.01255    0.00177
 14 Sn    0.00000   -0.00795   -0.01218
 15 O    -0.01384   -0.00207    0.00343
 16 O     0.01384   -0.00207    0.00343
 17 O    -0.00000    0.00656    0.00137
 18 O    -0.00000    0.00432   -0.00905
 19 Sn    0.00000   -0.01347    0.03234
 20 Ir    0.00000   -0.04863   -0.02504
 21 O     0.00973    0.00580   -0.00509
 22 O    -0.00973    0.00580   -0.00509
 23 O     0.00000   -0.00326   -0.01945
 24 O    -0.00000    0.00044    1.37969
 25 Sn    0.00000   -0.01727   -2.39046
 26 Sn    0.00000   -0.00243    1.39892
 27 O    -2.40837   -0.02104   -0.72940
 28 O     2.40837   -0.02104   -0.72940
 29 O    -0.00000    0.00420   -0.02105
 30 O    -0.00000    0.00680    0.40158
 31 Sn    0.00000   -0.02611    0.70597
 32 Sn    0.00000   -0.10644    0.11207
 33 O    -0.97321   -0.05500    0.02745
 34 O     0.97321   -0.05500    0.02745
 35 O     0.00000   -0.05649   -0.48057
 36 O    -0.00000    0.00612   -0.00727
 37 Sn    0.00000   -0.01543   -0.00979
 38 Sn   -0.00000    0.00134   -0.00106
 39 O    -0.00232    0.01290   -0.00910
 40 O     0.00232    0.01290   -0.00910
 41 O    -0.00000    0.01301    0.02282
 42 O     0.00000   -0.00272   -0.01187
 43 Sn   -0.00000    0.01519    0.05215
 44 Sn   -0.00000    0.01900   -0.18846
 45 O    -0.00820   -0.01323    0.01937
 46 O     0.00820   -0.01323    0.01937
 47 O     0.00000   -0.01249   -0.03617
 48 O     0.00000   -0.00253    1.41951
 49 Sn   -0.00000    0.01096   -2.39693
 50 Sn    0.00000   -0.00773    1.43776
 51 O    -2.40795    0.02279   -0.72765
 52 O     2.40795    0.02279   -0.72765
 53 O    -0.00000    0.00296    0.03109
 54 O     0.00000   -0.00354    0.35047
 55 Sn   -0.00000    0.02032    0.71833
 56 Sn   -0.00000    0.07746    0.12664
 57 O    -0.98917   -0.01644    0.07333
 58 O     0.98917   -0.01644    0.07333
 59 O    -0.00000    0.03392   -0.40143
 60 O     0.00000   -0.02866    0.00188
 61 Sn   -0.00000    0.00936   -0.00293
 62 Sn   -0.00000    0.00416   -0.00405
 63 O     0.01064   -0.01001   -0.01377
 64 O    -0.01064   -0.01001   -0.01377
 65 O     0.00000   -0.01902    0.01556
 66 O     0.00000   -0.00231   -0.00808
 67 Sn   -0.00000    0.00525    0.06058
 68 Sn   -0.00000    0.04787    0.04251
 69 O    -0.02621   -0.02660    0.03358
 70 O     0.02621   -0.02660    0.03358
 71 O    -0.00000    0.00831   -0.02070
 72 N     0.00000   -0.03060    0.03565
 73 N    -0.00000    0.04512    0.01497
 74 O     0.00000   -0.00092    0.00156

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.989094   26.215388    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.345050   27.113118    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.608647   24.149113    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:19:44  -4.01   +inf  -458.025930    3      1      
iter:   2  07:21:43  -4.78  -4.31  -458.022301    3      1      
iter:   3  07:23:42  -5.24  -4.30  -458.024286    3      1      
iter:   4  07:25:42  -5.33  -4.75  -458.024295    3      1      
iter:   5  07:27:43  -5.61  -4.92  -458.024407    2      1      
iter:   6  07:29:42  -6.05  -4.90  -458.024030    2      1      
iter:   7  07:31:43  -6.28  -5.15  -458.024152    2      1      
iter:   8  07:33:43  -6.83  -5.33  -458.024247    2      1      
iter:   9  07:35:41  -7.15  -5.49  -458.024153    2      1      
iter:  10  07:37:40  -7.54  -5.55  -458.024307    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896394, -49.098174, -0.355238) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.526695
Potential:     -744.017868
External:        +0.000000
XC:            -512.804494
Entropy (-ST):   -0.319370
Local:          +19.431045
--------------------------
Free energy:   -458.183992
Extrapolated:  -458.024307

Fermi level: -6.76642

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07990    0.21296
  0   319     -7.07940    0.21291
  0   320     -6.75083    0.10246
  0   321     -6.71136    0.08127

  1   318     -7.09735    0.42878
  1   319     -7.07957    0.42585
  1   320     -6.73195    0.18429
  1   321     -6.55855    0.04941



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41604
  1 Sn   -0.00000    0.00628   -2.42866
  2 Sn   -0.00000    0.01026    1.44768
  3 O    -2.38597   -0.00170   -0.71212
  4 O     2.38597   -0.00170   -0.71212
  5 O     0.00000   -0.00792    0.01642
  6 O     0.00000   -0.00346    0.34392
  7 Sn   -0.00000    0.00642    0.70095
  8 Sn   -0.00000    0.01624    0.35369
  9 O    -0.91607    0.05470    0.03166
 10 O     0.91607    0.05470    0.03166
 11 O     0.00000   -0.00321   -0.36623
 12 O    -0.00000    0.00858   -0.00574
 13 Sn   -0.00000    0.01268    0.00180
 14 Sn    0.00000   -0.00790   -0.01209
 15 O    -0.01387   -0.00209    0.00358
 16 O     0.01387   -0.00209    0.00358
 17 O    -0.00000    0.00649    0.00163
 18 O    -0.00000    0.00428   -0.00883
 19 Sn    0.00000   -0.01341    0.03217
 20 Ir    0.00000   -0.04789   -0.02447
 21 O     0.00951    0.00605   -0.00503
 22 O    -0.00951    0.00605   -0.00503
 23 O     0.00000   -0.00339   -0.01966
 24 O    -0.00000    0.00043    1.38002
 25 Sn    0.00000   -0.01727   -2.39033
 26 Sn    0.00000   -0.00244    1.39916
 27 O    -2.40834   -0.02104   -0.72954
 28 O     2.40834   -0.02104   -0.72954
 29 O    -0.00000    0.00420   -0.02127
 30 O    -0.00000    0.00680    0.40148
 31 Sn    0.00000   -0.02612    0.70609
 32 Sn    0.00000   -0.10645    0.11201
 33 O    -0.97326   -0.05500    0.02749
 34 O     0.97326   -0.05500    0.02749
 35 O     0.00000   -0.05649   -0.48054
 36 O    -0.00000    0.00612   -0.00720
 37 Sn    0.00000   -0.01553   -0.00961
 38 Sn   -0.00000    0.00131   -0.00093
 39 O    -0.00233    0.01288   -0.00894
 40 O     0.00233    0.01288   -0.00894
 41 O    -0.00000    0.01302    0.02298
 42 O     0.00000   -0.00272   -0.01143
 43 Sn   -0.00000    0.01531    0.05180
 44 Sn   -0.00000    0.01883   -0.18860
 45 O    -0.00820   -0.01320    0.01883
 46 O     0.00820   -0.01320    0.01883
 47 O     0.00000   -0.01221   -0.03614
 48 O     0.00000   -0.00252    1.41983
 49 Sn   -0.00000    0.01096   -2.39682
 50 Sn    0.00000   -0.00772    1.43800
 51 O    -2.40792    0.02279   -0.72778
 52 O     2.40792    0.02279   -0.72778
 53 O    -0.00000    0.00295    0.03090
 54 O     0.00000   -0.00354    0.35037
 55 Sn   -0.00000    0.02032    0.71842
 56 Sn   -0.00000    0.07746    0.12658
 57 O    -0.98922   -0.01644    0.07336
 58 O     0.98922   -0.01644    0.07336
 59 O    -0.00000    0.03393   -0.40139
 60 O     0.00000   -0.02865    0.00198
 61 Sn   -0.00000    0.00931   -0.00289
 62 Sn   -0.00000    0.00414   -0.00396
 63 O     0.01059   -0.00998   -0.01365
 64 O    -0.01059   -0.00998   -0.01365
 65 O     0.00000   -0.01898    0.01577
 66 O     0.00000   -0.00228   -0.00763
 67 Sn   -0.00000    0.00506    0.06070
 68 Sn   -0.00000    0.04770    0.04247
 69 O    -0.02622   -0.02664    0.03393
 70 O     0.02622   -0.02664    0.03393
 71 O    -0.00000    0.00812   -0.02050
 72 N     0.00000   -0.01878    0.03856
 73 N    -0.00000    0.02138    0.00134
 74 O     0.00000   -0.00314    0.00164

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.990114   26.215066    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.350954   27.116196    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.608816   24.149092    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:57:15  -4.04   +inf  -458.020763    3      1      
iter:   2  07:59:15  -4.77  -4.08  -458.028587    3      1      
iter:   3  08:01:12  -5.23  -4.05  -458.024153    3      1      
iter:   4  08:03:11  -5.38  -4.63  -458.024295    3      1      
iter:   5  08:05:12  -5.67  -4.82  -458.024666    2      1      
iter:   6  08:07:10  -6.03  -4.76  -458.024154    2      1      
iter:   7  08:09:09  -6.25  -5.09  -458.024300    2      1      
iter:   8  08:11:08  -6.76  -5.31  -458.024369    2      1      
iter:   9  08:13:07  -7.19  -5.46  -458.024340    2      1      
iter:  10  08:15:05  -7.74  -5.59  -458.024298    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896382, -49.098300, -0.355135) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.533954
Potential:     -744.022832
External:        +0.000000
XC:            -512.806801
Entropy (-ST):   -0.319705
Local:          +19.431234
--------------------------
Free energy:   -458.184150
Extrapolated:  -458.024298

Fermi level: -6.76665

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07966    0.21291
  0   319     -7.07908    0.21286
  0   320     -6.75086    0.10235
  0   321     -6.71170    0.08133

  1   318     -7.09710    0.42870
  1   319     -7.07928    0.42576
  1   320     -6.73229    0.18441
  1   321     -6.55889    0.04946



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41553
  1 Sn   -0.00000    0.00626   -2.42890
  2 Sn   -0.00000    0.01022    1.44723
  3 O    -2.38597   -0.00170   -0.71193
  4 O     2.38597   -0.00170   -0.71193
  5 O     0.00000   -0.00792    0.01685
  6 O     0.00000   -0.00347    0.34412
  7 Sn   -0.00000    0.00642    0.70082
  8 Sn   -0.00000    0.01624    0.35380
  9 O    -0.91600    0.05469    0.03168
 10 O     0.91600    0.05469    0.03168
 11 O     0.00000   -0.00321   -0.36622
 12 O    -0.00000    0.00858   -0.00575
 13 Sn   -0.00000    0.01259    0.00173
 14 Sn    0.00000   -0.00789   -0.01219
 15 O    -0.01383   -0.00210    0.00348
 16 O     0.01383   -0.00210    0.00348
 17 O    -0.00000    0.00646    0.00134
 18 O    -0.00000    0.00423   -0.00904
 19 Sn    0.00000   -0.01331    0.03211
 20 Ir    0.00000   -0.04750   -0.02736
 21 O     0.00949    0.00588   -0.00453
 22 O    -0.00949    0.00588   -0.00453
 23 O     0.00000   -0.00347   -0.01959
 24 O    -0.00000    0.00045    1.37954
 25 Sn    0.00000   -0.01726   -2.39060
 26 Sn    0.00000   -0.00239    1.39875
 27 O    -2.40833   -0.02104   -0.72932
 28 O     2.40833   -0.02104   -0.72932
 29 O    -0.00000    0.00419   -0.02090
 30 O    -0.00000    0.00681    0.40168
 31 Sn    0.00000   -0.02611    0.70594
 32 Sn    0.00000   -0.10644    0.11208
 33 O    -0.97318   -0.05500    0.02751
 34 O     0.97318   -0.05500    0.02751
 35 O     0.00000   -0.05648   -0.48052
 36 O    -0.00000    0.00613   -0.00727
 37 Sn    0.00000   -0.01541   -0.00969
 38 Sn   -0.00000    0.00130   -0.00104
 39 O    -0.00230    0.01290   -0.00906
 40 O     0.00230    0.01290   -0.00906
 41 O    -0.00000    0.01308    0.02278
 42 O     0.00000   -0.00267   -0.01182
 43 Sn   -0.00000    0.01527    0.05180
 44 Sn   -0.00000    0.01847   -0.18848
 45 O    -0.00789   -0.01280    0.01889
 46 O     0.00789   -0.01280    0.01889
 47 O     0.00000   -0.01214   -0.03620
 48 O     0.00000   -0.00253    1.41936
 49 Sn   -0.00000    0.01097   -2.39704
 50 Sn    0.00000   -0.00774    1.43763
 51 O    -2.40792    0.02279   -0.72760
 52 O     2.40792    0.02279   -0.72760
 53 O    -0.00000    0.00296    0.03118
 54 O     0.00000   -0.00354    0.35058
 55 Sn   -0.00000    0.02031    0.71832
 56 Sn   -0.00000    0.07746    0.12661
 57 O    -0.98915   -0.01642    0.07338
 58 O     0.98915   -0.01642    0.07338
 59 O    -0.00000    0.03392   -0.40137
 60 O     0.00000   -0.02866    0.00194
 61 Sn   -0.00000    0.00928   -0.00287
 62 Sn   -0.00000    0.00414   -0.00413
 63 O     0.01066   -0.00998   -0.01371
 64 O    -0.01066   -0.00998   -0.01371
 65 O     0.00000   -0.01898    0.01566
 66 O     0.00000   -0.00228   -0.00801
 67 Sn   -0.00000    0.00500    0.06043
 68 Sn   -0.00000    0.04765    0.04232
 69 O    -0.02631   -0.02656    0.03376
 70 O     0.02631   -0.02656    0.03376
 71 O    -0.00000    0.00819   -0.02053
 72 N     0.00000   -0.02631    0.03635
 73 N    -0.00000    0.02302    0.00366
 74 O     0.00000   -0.00383    0.00410

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.991042   26.214699    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.356844   27.119237    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.608979   24.149114    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:34:49  -4.05   +inf  -458.027016    2      1      
iter:   2  08:36:45  -4.80  -4.25  -458.022248    3      1      
iter:   3  08:38:46  -5.27  -4.23  -458.024841    3      1      
iter:   4  08:40:44  -5.39  -4.77  -458.024581    3      1      
iter:   5  08:42:43  -5.66  -4.95  -458.024698    2      1      
iter:   6  08:44:45  -6.10  -5.04  -458.024583    2      1      
iter:   7  08:46:43  -6.32  -5.23  -458.024638    2      1      
iter:   8  08:48:42  -6.86  -5.41  -458.024671    2      1      
iter:   9  08:50:42  -7.27  -5.55  -458.024601    2      1      
iter:  10  08:52:39  -7.67  -5.51  -458.024781    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896386, -49.098243, -0.355410) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.543474
Potential:     -744.031442
External:        +0.000000
XC:            -512.808475
Entropy (-ST):   -0.319359
Local:          +19.431341
--------------------------
Free energy:   -458.184461
Extrapolated:  -458.024781

Fermi level: -6.76644

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07998    0.21296
  0   319     -7.07939    0.21291
  0   320     -6.75103    0.10257
  0   321     -6.71134    0.08125

  1   318     -7.09740    0.42878
  1   319     -7.07960    0.42586
  1   320     -6.73192    0.18425
  1   321     -6.55855    0.04941



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41591
  1 Sn   -0.00000    0.00629   -2.42880
  2 Sn   -0.00000    0.01022    1.44783
  3 O    -2.38565   -0.00171   -0.71168
  4 O     2.38565   -0.00171   -0.71168
  5 O     0.00000   -0.00792    0.01684
  6 O     0.00000   -0.00347    0.34413
  7 Sn   -0.00000    0.00642    0.70098
  8 Sn   -0.00000    0.01624    0.35383
  9 O    -0.91602    0.05468    0.03174
 10 O     0.91602    0.05468    0.03174
 11 O     0.00000   -0.00322   -0.36620
 12 O    -0.00000    0.00858   -0.00580
 13 Sn   -0.00000    0.01266    0.00192
 14 Sn    0.00000   -0.00786   -0.01206
 15 O    -0.01382   -0.00210    0.00355
 16 O     0.01382   -0.00210    0.00355
 17 O    -0.00000    0.00639    0.00147
 18 O    -0.00000    0.00419   -0.00905
 19 Sn    0.00000   -0.01325    0.03223
 20 Ir    0.00000   -0.04686   -0.02284
 21 O     0.00915    0.00631   -0.00467
 22 O    -0.00915    0.00631   -0.00467
 23 O     0.00000   -0.00357   -0.01963
 24 O    -0.00000    0.00048    1.37992
 25 Sn    0.00000   -0.01728   -2.39053
 26 Sn    0.00000   -0.00238    1.39937
 27 O    -2.40801   -0.02104   -0.72906
 28 O     2.40801   -0.02104   -0.72906
 29 O    -0.00000    0.00419   -0.02093
 30 O    -0.00000    0.00682    0.40168
 31 Sn    0.00000   -0.02611    0.70611
 32 Sn    0.00000   -0.10645    0.11213
 33 O    -0.97320   -0.05500    0.02757
 34 O     0.97320   -0.05500    0.02757
 35 O     0.00000   -0.05648   -0.48051
 36 O    -0.00000    0.00612   -0.00729
 37 Sn    0.00000   -0.01546   -0.00941
 38 Sn   -0.00000    0.00128   -0.00090
 39 O    -0.00227    0.01288   -0.00900
 40 O     0.00227    0.01288   -0.00900
 41 O    -0.00000    0.01306    0.02273
 42 O     0.00000   -0.00266   -0.01174
 43 Sn   -0.00000    0.01527    0.05197
 44 Sn   -0.00000    0.01816   -0.18814
 45 O    -0.00804   -0.01307    0.01831
 46 O     0.00804   -0.01307    0.01831
 47 O     0.00000   -0.01205   -0.03618
 48 O     0.00000   -0.00253    1.41978
 49 Sn   -0.00000    0.01095   -2.39692
 50 Sn    0.00000   -0.00774    1.43827
 51 O    -2.40760    0.02280   -0.72736
 52 O     2.40760    0.02280   -0.72736
 53 O    -0.00000    0.00296    0.03111
 54 O     0.00000   -0.00354    0.35058
 55 Sn   -0.00000    0.02031    0.71847
 56 Sn   -0.00000    0.07746    0.12663
 57 O    -0.98917   -0.01642    0.07343
 58 O     0.98917   -0.01642    0.07343
 59 O    -0.00000    0.03393   -0.40135
 60 O     0.00000   -0.02864    0.00193
 61 Sn   -0.00000    0.00924   -0.00274
 62 Sn   -0.00000    0.00413   -0.00401
 63 O     0.01064   -0.00996   -0.01368
 64 O    -0.01064   -0.00996   -0.01368
 65 O     0.00000   -0.01892    0.01569
 66 O     0.00000   -0.00225   -0.00786
 67 Sn   -0.00000    0.00493    0.06054
 68 Sn   -0.00000    0.04761    0.04245
 69 O    -0.02629   -0.02652    0.03388
 70 O     0.02629   -0.02652    0.03388
 71 O    -0.00000    0.00817   -0.02049
 72 N     0.00000   -0.02372    0.03812
 73 N    -0.00000    0.04541    0.02559
 74 O     0.00000   -0.00486    0.00204

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.991832   26.214504    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.363071   27.122815    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.609139   24.149135    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:12:24  -3.98   +inf  -458.020231    3      1      
iter:   2  09:14:25  -4.70  -3.97  -458.031316    3      1      
iter:   3  09:16:22  -5.16  -3.93  -458.025180    3      1      
iter:   4  09:18:22  -5.36  -4.72  -458.024507    2      1      
iter:   5  09:20:21  -5.65  -4.72  -458.025013    2      1      
iter:   6  09:22:20  -5.91  -4.90  -458.024842    2      1      
iter:   7  09:24:22  -6.16  -5.08  -458.025193    2      1      
iter:   8  09:26:17  -6.76  -5.25  -458.025086    2      1      
iter:   9  09:28:17  -7.14  -5.47  -458.025136    2      1      
iter:  10  09:30:14  -7.59  -5.51  -458.025055    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896384, -49.098461, -0.355077) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.539891
Potential:     -744.028251
External:        +0.000000
XC:            -512.808075
Entropy (-ST):   -0.319614
Local:          +19.431188
--------------------------
Free energy:   -458.184862
Extrapolated:  -458.025055

Fermi level: -6.76657

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07962    0.21292
  0   319     -7.07920    0.21288
  0   320     -6.75083    0.10239
  0   321     -6.71158    0.08131

  1   318     -7.09713    0.42872
  1   319     -7.07932    0.42578
  1   320     -6.73216    0.18436
  1   321     -6.55879    0.04946



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41580
  1 Sn   -0.00000    0.00635   -2.42903
  2 Sn   -0.00000    0.01030    1.44728
  3 O    -2.38592   -0.00173   -0.71193
  4 O     2.38592   -0.00173   -0.71193
  5 O     0.00000   -0.00794    0.01665
  6 O     0.00000   -0.00346    0.34416
  7 Sn   -0.00000    0.00642    0.70084
  8 Sn   -0.00000    0.01624    0.35373
  9 O    -0.91602    0.05472    0.03173
 10 O     0.91602    0.05472    0.03173
 11 O     0.00000   -0.00322   -0.36620
 12 O    -0.00000    0.00858   -0.00573
 13 Sn   -0.00000    0.01265    0.00171
 14 Sn    0.00000   -0.00784   -0.01210
 15 O    -0.01385   -0.00210    0.00354
 16 O     0.01385   -0.00210    0.00354
 17 O    -0.00000    0.00636    0.00166
 18 O    -0.00000    0.00416   -0.00900
 19 Sn    0.00000   -0.01310    0.03195
 20 Ir    0.00000   -0.04643   -0.02559
 21 O     0.00920    0.00625   -0.00438
 22 O    -0.00920    0.00625   -0.00438
 23 O     0.00000   -0.00367   -0.01974
 24 O    -0.00000    0.00046    1.37971
 25 Sn    0.00000   -0.01730   -2.39066
 26 Sn    0.00000   -0.00251    1.39873
 27 O    -2.40830   -0.02103   -0.72936
 28 O     2.40830   -0.02103   -0.72936
 29 O    -0.00000    0.00422   -0.02098
 30 O    -0.00000    0.00680    0.40170
 31 Sn    0.00000   -0.02611    0.70600
 32 Sn    0.00000   -0.10644    0.11208
 33 O    -0.97321   -0.05502    0.02755
 34 O     0.97321   -0.05502    0.02755
 35 O     0.00000   -0.05648   -0.48052
 36 O    -0.00000    0.00613   -0.00727
 37 Sn    0.00000   -0.01542   -0.00958
 38 Sn   -0.00000    0.00127   -0.00098
 39 O    -0.00231    0.01287   -0.00903
 40 O     0.00231    0.01287   -0.00903
 41 O    -0.00000    0.01312    0.02272
 42 O     0.00000   -0.00263   -0.01179
 43 Sn   -0.00000    0.01518    0.05173
 44 Sn   -0.00000    0.01793   -0.18826
 45 O    -0.00772   -0.01279    0.01814
 46 O     0.00772   -0.01279    0.01814
 47 O     0.00000   -0.01185   -0.03607
 48 O     0.00000   -0.00254    1.41942
 49 Sn   -0.00000    0.01092   -2.39720
 50 Sn    0.00000   -0.00769    1.43747
 51 O    -2.40786    0.02281   -0.72758
 52 O     2.40786    0.02281   -0.72758
 53 O    -0.00000    0.00295    0.03129
 54 O     0.00000   -0.00354    0.35057
 55 Sn   -0.00000    0.02031    0.71831
 56 Sn   -0.00000    0.07745    0.12667
 57 O    -0.98915   -0.01644    0.07341
 58 O     0.98915   -0.01644    0.07341
 59 O    -0.00000    0.03394   -0.40135
 60 O     0.00000   -0.02864    0.00196
 61 Sn   -0.00000    0.00921   -0.00292
 62 Sn   -0.00000    0.00413   -0.00412
 63 O     0.01062   -0.00995   -0.01370
 64 O    -0.01062   -0.00995   -0.01370
 65 O     0.00000   -0.01892    0.01575
 66 O     0.00000   -0.00226   -0.00787
 67 Sn   -0.00000    0.00486    0.06047
 68 Sn   -0.00000    0.04749    0.04214
 69 O    -0.02628   -0.02649    0.03392
 70 O     0.02628   -0.02649    0.03392
 71 O    -0.00000    0.00807   -0.02035
 72 N     0.00000   -0.02270    0.04648
 73 N    -0.00000    0.02752    0.04591
 74 O     0.00000   -0.00609    0.00197

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.992624   26.214543    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.369458   27.126812    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.609288   24.149171    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:50:05  -3.94   +inf  -458.025271    3      1      
iter:   2  09:52:05  -4.71  -4.61  -458.025603    2      1      
iter:   3  09:54:04  -5.15  -4.69  -458.024741    2      1      
iter:   4  09:56:04  -5.39  -4.62  -458.025660    3      1      
iter:   5  09:58:04  -5.56  -4.79  -458.025345    2      1      
iter:   6  10:00:04  -5.90  -5.10  -458.025346    2      1      
iter:   7  10:02:02  -6.37  -5.28  -458.025433    2      1      
iter:   8  10:04:01  -6.72  -5.39  -458.025453    2      1      
iter:   9  10:06:00  -7.23  -5.42  -458.025344    2      1      
iter:  10  10:07:55  -7.61  -5.68  -458.025442    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896373, -49.098526, -0.355191) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.519754
Potential:     -744.011868
External:        +0.000000
XC:            -512.804533
Entropy (-ST):   -0.319472
Local:          +19.430942
--------------------------
Free energy:   -458.185178
Extrapolated:  -458.025442

Fermi level: -6.76642

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07973    0.21294
  0   319     -7.07925    0.21290
  0   320     -6.75085    0.10248
  0   321     -6.71136    0.08128

  1   318     -7.09721    0.42876
  1   319     -7.07941    0.42583
  1   320     -6.73194    0.18429
  1   321     -6.55858    0.04943



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41573
  1 Sn   -0.00000    0.00614   -2.42877
  2 Sn   -0.00000    0.01026    1.44782
  3 O    -2.38572   -0.00168   -0.71172
  4 O     2.38572   -0.00168   -0.71172
  5 O     0.00000   -0.00792    0.01663
  6 O     0.00000   -0.00345    0.34404
  7 Sn   -0.00000    0.00642    0.70101
  8 Sn   -0.00000    0.01624    0.35382
  9 O    -0.91604    0.05473    0.03170
 10 O     0.91604    0.05473    0.03170
 11 O     0.00000   -0.00322   -0.36625
 12 O    -0.00000    0.00859   -0.00572
 13 Sn   -0.00000    0.01267    0.00177
 14 Sn    0.00000   -0.00783   -0.01213
 15 O    -0.01383   -0.00209    0.00354
 16 O     0.01383   -0.00209    0.00354
 17 O    -0.00000    0.00630    0.00165
 18 O    -0.00000    0.00412   -0.00898
 19 Sn    0.00000   -0.01302    0.03190
 20 Ir    0.00000   -0.04614   -0.02217
 21 O     0.00896    0.00648   -0.00442
 22 O    -0.00896    0.00648   -0.00442
 23 O     0.00000   -0.00381   -0.01971
 24 O    -0.00000    0.00040    1.37978
 25 Sn    0.00000   -0.01722   -2.39035
 26 Sn    0.00000   -0.00246    1.39928
 27 O    -2.40809   -0.02106   -0.72915
 28 O     2.40809   -0.02106   -0.72915
 29 O    -0.00000    0.00419   -0.02102
 30 O    -0.00000    0.00678    0.40160
 31 Sn    0.00000   -0.02611    0.70615
 32 Sn    0.00000   -0.10644    0.11214
 33 O    -0.97323   -0.05502    0.02751
 34 O     0.97323   -0.05502    0.02751
 35 O     0.00000   -0.05649   -0.48056
 36 O    -0.00000    0.00613   -0.00729
 37 Sn    0.00000   -0.01542   -0.00953
 38 Sn   -0.00000    0.00126   -0.00103
 39 O    -0.00229    0.01286   -0.00905
 40 O     0.00229    0.01286   -0.00905
 41 O    -0.00000    0.01312    0.02269
 42 O     0.00000   -0.00259   -0.01177
 43 Sn   -0.00000    0.01516    0.05163
 44 Sn   -0.00000    0.01763   -0.18822
 45 O    -0.00763   -0.01281    0.01761
 46 O     0.00763   -0.01281    0.01761
 47 O     0.00000   -0.01163   -0.03603
 48 O     0.00000   -0.00251    1.41969
 49 Sn   -0.00000    0.01104   -2.39697
 50 Sn    0.00000   -0.00771    1.43806
 51 O    -2.40767    0.02278   -0.72737
 52 O     2.40767    0.02278   -0.72737
 53 O    -0.00000    0.00296    0.03120
 54 O     0.00000   -0.00353    0.35050
 55 Sn   -0.00000    0.02031    0.71850
 56 Sn   -0.00000    0.07745    0.12668
 57 O    -0.98918   -0.01644    0.07340
 58 O     0.98918   -0.01644    0.07340
 59 O    -0.00000    0.03394   -0.40139
 60 O     0.00000   -0.02864    0.00195
 61 Sn   -0.00000    0.00917   -0.00286
 62 Sn   -0.00000    0.00412   -0.00423
 63 O     0.01063   -0.00995   -0.01371
 64 O    -0.01063   -0.00995   -0.01371
 65 O     0.00000   -0.01888    0.01581
 66 O     0.00000   -0.00225   -0.00788
 67 Sn   -0.00000    0.00480    0.06049
 68 Sn   -0.00000    0.04749    0.04212
 69 O    -0.02629   -0.02642    0.03391
 70 O     0.02629   -0.02642    0.03391
 71 O    -0.00000    0.00803   -0.02033
 72 N     0.00000   -0.02996    0.06351
 73 N    -0.00000    0.00486    0.05028
 74 O     0.00000   -0.00724    0.00038

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.993437   26.214773    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.375989   27.131074    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.609425   24.149204    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:29:57  -3.92   +inf  -458.022528    3      1      
iter:   2  10:31:57  -4.67  -4.10  -458.029906    3      1      
iter:   3  10:33:55  -5.13  -4.07  -458.025837    3      1      
iter:   4  10:35:57  -5.32  -4.70  -458.025657    2      1      
iter:   5  10:37:56  -5.57  -4.80  -458.025876    2      1      
iter:   6  10:39:57  -5.84  -4.90  -458.025630    2      1      
iter:   7  10:41:57  -6.09  -5.19  -458.025896    2      1      
iter:   8  10:43:56  -6.68  -5.21  -458.025927    2      1      
iter:   9  10:45:57  -7.00  -5.34  -458.025773    2      1      
iter:  10  10:47:56  -7.49  -5.57  -458.025786    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896373, -49.098537, -0.355089) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.490750
Potential:     -743.988456
External:        +0.000000
XC:            -512.799081
Entropy (-ST):   -0.319569
Local:          +19.430786
--------------------------
Free energy:   -458.185570
Extrapolated:  -458.025786

Fermi level: -6.76649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07968    0.21293
  0   319     -7.07914    0.21288
  0   320     -6.75083    0.10243
  0   321     -6.71147    0.08129

  1   318     -7.09713    0.42873
  1   319     -7.07932    0.42580
  1   320     -6.73204    0.18433
  1   321     -6.55869    0.04945



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41578
  1 Sn   -0.00000    0.00624   -2.42902
  2 Sn   -0.00000    0.01023    1.44746
  3 O    -2.38578   -0.00167   -0.71175
  4 O     2.38578   -0.00167   -0.71175
  5 O     0.00000   -0.00792    0.01679
  6 O     0.00000   -0.00346    0.34420
  7 Sn   -0.00000    0.00642    0.70089
  8 Sn   -0.00000    0.01625    0.35381
  9 O    -0.91602    0.05470    0.03177
 10 O     0.91602    0.05470    0.03177
 11 O     0.00000   -0.00323   -0.36619
 12 O    -0.00000    0.00858   -0.00570
 13 Sn   -0.00000    0.01264    0.00171
 14 Sn    0.00000   -0.00780   -0.01206
 15 O    -0.01383   -0.00212    0.00355
 16 O     0.01383   -0.00212    0.00355
 17 O    -0.00000    0.00627    0.00176
 18 O    -0.00000    0.00407   -0.00908
 19 Sn    0.00000   -0.01293    0.03173
 20 Ir    0.00000   -0.04548   -0.02207
 21 O     0.00897    0.00649   -0.00426
 22 O    -0.00897    0.00649   -0.00426
 23 O     0.00000   -0.00389   -0.01987
 24 O    -0.00000    0.00041    1.37979
 25 Sn    0.00000   -0.01725   -2.39070
 26 Sn    0.00000   -0.00240    1.39898
 27 O    -2.40814   -0.02105   -0.72917
 28 O     2.40814   -0.02105   -0.72917
 29 O    -0.00000    0.00418   -0.02093
 30 O    -0.00000    0.00680    0.40176
 31 Sn    0.00000   -0.02611    0.70602
 32 Sn    0.00000   -0.10645    0.11213
 33 O    -0.97319   -0.05501    0.02758
 34 O     0.97319   -0.05501    0.02758
 35 O     0.00000   -0.05648   -0.48050
 36 O    -0.00000    0.00613   -0.00728
 37 Sn    0.00000   -0.01537   -0.00949
 38 Sn   -0.00000    0.00122   -0.00095
 39 O    -0.00229    0.01286   -0.00904
 40 O     0.00229    0.01286   -0.00904
 41 O    -0.00000    0.01316    0.02261
 42 O     0.00000   -0.00258   -0.01184
 43 Sn   -0.00000    0.01513    0.05157
 44 Sn   -0.00000    0.01739   -0.18817
 45 O    -0.00752   -0.01272    0.01746
 46 O     0.00752   -0.01272    0.01746
 47 O     0.00000   -0.01153   -0.03609
 48 O     0.00000   -0.00252    1.41966
 49 Sn   -0.00000    0.01098   -2.39718
 50 Sn    0.00000   -0.00774    1.43785
 51 O    -2.40774    0.02277   -0.72741
 52 O     2.40774    0.02277   -0.72741
 53 O    -0.00000    0.00297    0.03123
 54 O     0.00000   -0.00354    0.35066
 55 Sn   -0.00000    0.02030    0.71838
 56 Sn   -0.00000    0.07745    0.12662
 57 O    -0.98916   -0.01642    0.07345
 58 O     0.98916   -0.01642    0.07345
 59 O    -0.00000    0.03394   -0.40133
 60 O     0.00000   -0.02864    0.00200
 61 Sn   -0.00000    0.00914   -0.00290
 62 Sn   -0.00000    0.00413   -0.00416
 63 O     0.01063   -0.00993   -0.01369
 64 O    -0.01063   -0.00993   -0.01369
 65 O     0.00000   -0.01887    0.01580
 66 O     0.00000   -0.00223   -0.00786
 67 Sn   -0.00000    0.00475    0.06040
 68 Sn   -0.00000    0.04738    0.04182
 69 O    -0.02628   -0.02640    0.03389
 70 O     0.02628   -0.02640    0.03389
 71 O    -0.00000    0.00802   -0.02038
 72 N     0.00000   -0.03739    0.08271
 73 N    -0.00000    0.03116    0.04532
 74 O     0.00000   -0.00794   -0.00057

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.994302   26.214990    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.382404   27.135131    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.609549   24.149235    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:09:47  -3.94   +inf  -458.024782    3      1      
iter:   2  11:11:45  -4.71  -4.38  -458.027626    3      1      
iter:   3  11:13:45  -5.17  -4.37  -458.025990    3      1      
iter:   4  11:15:44  -5.34  -4.74  -458.026113    2      1      
iter:   5  11:17:42  -5.54  -4.84  -458.026065    2      1      
iter:   6  11:19:42  -5.92  -4.95  -458.025961    2      1      
iter:   7  11:21:41  -6.25  -5.26  -458.026080    2      1      
iter:   8  11:23:40  -6.81  -5.38  -458.026050    2      1      
iter:   9  11:25:40  -7.18  -5.44  -458.026105    2      1      
iter:  10  11:27:37  -7.49  -5.57  -458.025943    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896370, -49.098696, -0.354995) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.466919
Potential:     -743.968897
External:        +0.000000
XC:            -512.794874
Entropy (-ST):   -0.319760
Local:          +19.430789
--------------------------
Free energy:   -458.185823
Extrapolated:  -458.025943

Fermi level: -6.76662

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07948    0.21290
  0   319     -7.07903    0.21286
  0   320     -6.75077    0.10232
  0   321     -6.71168    0.08133

  1   318     -7.09698    0.42869
  1   319     -7.07916    0.42575
  1   320     -6.73225    0.18440
  1   321     -6.55889    0.04948



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41558
  1 Sn   -0.00000    0.00633   -2.42892
  2 Sn   -0.00000    0.01028    1.44733
  3 O    -2.38596   -0.00171   -0.71180
  4 O     2.38596   -0.00171   -0.71180
  5 O     0.00000   -0.00793    0.01681
  6 O     0.00000   -0.00346    0.34417
  7 Sn   -0.00000    0.00642    0.70088
  8 Sn   -0.00000    0.01625    0.35378
  9 O    -0.91601    0.05472    0.03172
 10 O     0.91601    0.05472    0.03172
 11 O     0.00000   -0.00323   -0.36621
 12 O    -0.00000    0.00858   -0.00564
 13 Sn   -0.00000    0.01266    0.00162
 14 Sn    0.00000   -0.00777   -0.01216
 15 O    -0.01385   -0.00214    0.00352
 16 O     0.01385   -0.00214    0.00352
 17 O    -0.00000    0.00624    0.00182
 18 O    -0.00000    0.00405   -0.00908
 19 Sn    0.00000   -0.01291    0.03171
 20 Ir    0.00000   -0.04487   -0.02295
 21 O     0.00903    0.00638   -0.00388
 22 O    -0.00903    0.00638   -0.00388
 23 O     0.00000   -0.00393   -0.01981
 24 O    -0.00000    0.00042    1.37951
 25 Sn    0.00000   -0.01730   -2.39057
 26 Sn    0.00000   -0.00249    1.39880
 27 O    -2.40833   -0.02104   -0.72923
 28 O     2.40833   -0.02104   -0.72923
 29 O    -0.00000    0.00421   -0.02083
 30 O    -0.00000    0.00680    0.40171
 31 Sn    0.00000   -0.02611    0.70604
 32 Sn    0.00000   -0.10645    0.11213
 33 O    -0.97320   -0.05502    0.02753
 34 O     0.97320   -0.05502    0.02753
 35 O     0.00000   -0.05648   -0.48053
 36 O    -0.00000    0.00614   -0.00729
 37 Sn    0.00000   -0.01536   -0.00951
 38 Sn   -0.00000    0.00121   -0.00104
 39 O    -0.00230    0.01287   -0.00907
 40 O     0.00230    0.01287   -0.00907
 41 O    -0.00000    0.01322    0.02262
 42 O     0.00000   -0.00256   -0.01180
 43 Sn   -0.00000    0.01519    0.05173
 44 Sn   -0.00000    0.01704   -0.18798
 45 O    -0.00735   -0.01249    0.01755
 46 O     0.00735   -0.01249    0.01755
 47 O     0.00000   -0.01146   -0.03603
 48 O     0.00000   -0.00254    1.41926
 49 Sn   -0.00000    0.01094   -2.39708
 50 Sn    0.00000   -0.00770    1.43758
 51 O    -2.40791    0.02280   -0.72744
 52 O     2.40791    0.02280   -0.72744
 53 O    -0.00000    0.00295    0.03143
 54 O     0.00000   -0.00353    0.35060
 55 Sn   -0.00000    0.02030    0.71836
 56 Sn   -0.00000    0.07745    0.12668
 57 O    -0.98914   -0.01643    0.07341
 58 O     0.98914   -0.01643    0.07341
 59 O    -0.00000    0.03394   -0.40136
 60 O     0.00000   -0.02864    0.00200
 61 Sn   -0.00000    0.00911   -0.00293
 62 Sn   -0.00000    0.00410   -0.00426
 63 O     0.01062   -0.00991   -0.01371
 64 O    -0.01062   -0.00991   -0.01371
 65 O     0.00000   -0.01889    0.01586
 66 O     0.00000   -0.00222   -0.00775
 67 Sn   -0.00000    0.00467    0.06026
 68 Sn   -0.00000    0.04736    0.04170
 69 O    -0.02631   -0.02638    0.03395
 70 O     0.02631   -0.02638    0.03395
 71 O    -0.00000    0.00799   -0.02019
 72 N     0.00000   -0.04544    0.09894
 73 N    -0.00000    0.01123   -0.00371
 74 O     0.00000   -0.00836   -0.00072

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.995239   26.215333    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.388415   27.138569    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.609665   24.149277    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:49:47  -4.02   +inf  -458.030117    2      1      
iter:   2  11:51:46  -4.77  -4.05  -458.021826    3      1      
iter:   3  11:53:44  -5.23  -4.02  -458.026288    3      1      
iter:   4  11:55:42  -5.46  -4.66  -458.025598    2      1      
iter:   5  11:57:40  -5.59  -4.71  -458.026019    3      1      
iter:   6  11:59:39  -5.95  -4.88  -458.025892    2      1      
iter:   7  12:01:35  -6.32  -5.07  -458.025954    2      1      
iter:   8  12:03:31  -6.83  -5.29  -458.026000    2      1      
iter:   9  12:05:29  -7.28  -5.38  -458.025962    2      1      
iter:  10  12:07:19  -7.64  -5.43  -458.026128    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896386, -49.098641, -0.355590) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.494128
Potential:     -743.991613
External:        +0.000000
XC:            -512.799869
Entropy (-ST):   -0.319384
Local:          +19.430918
--------------------------
Free energy:   -458.185820
Extrapolated:  -458.026128

Fermi level: -6.76672

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08020    0.21296
  0   319     -7.07967    0.21291
  0   320     -6.75125    0.10253
  0   321     -6.71163    0.08125

  1   318     -7.09765    0.42878
  1   319     -7.07985    0.42585
  1   320     -6.73219    0.18423
  1   321     -6.55887    0.04942



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41577
  1 Sn   -0.00000    0.00620   -2.42904
  2 Sn   -0.00000    0.01024    1.44721
  3 O    -2.38595   -0.00169   -0.71199
  4 O     2.38595   -0.00169   -0.71199
  5 O     0.00000   -0.00792    0.01685
  6 O     0.00000   -0.00346    0.34421
  7 Sn   -0.00000    0.00642    0.70082
  8 Sn   -0.00000    0.01625    0.35360
  9 O    -0.91599    0.05469    0.03175
 10 O     0.91599    0.05469    0.03175
 11 O     0.00000   -0.00323   -0.36617
 12 O    -0.00000    0.00858   -0.00582
 13 Sn   -0.00000    0.01275    0.00196
 14 Sn    0.00000   -0.00776   -0.01180
 15 O    -0.01384   -0.00213    0.00355
 16 O     0.01384   -0.00213    0.00355
 17 O    -0.00000    0.00618    0.00174
 18 O    -0.00000    0.00402   -0.00900
 19 Sn    0.00000   -0.01282    0.03219
 20 Ir    0.00000   -0.04456   -0.01693
 21 O     0.00873    0.00661   -0.00358
 22 O    -0.00873    0.00661   -0.00358
 23 O     0.00000   -0.00395   -0.01941
 24 O    -0.00000    0.00043    1.37982
 25 Sn    0.00000   -0.01724   -2.39067
 26 Sn    0.00000   -0.00242    1.39871
 27 O    -2.40831   -0.02105   -0.72940
 28 O     2.40831   -0.02105   -0.72940
 29 O    -0.00000    0.00419   -0.02087
 30 O    -0.00000    0.00680    0.40178
 31 Sn    0.00000   -0.02611    0.70597
 32 Sn    0.00000   -0.10646    0.11198
 33 O    -0.97317   -0.05500    0.02757
 34 O     0.97317   -0.05500    0.02757
 35 O     0.00000   -0.05646   -0.48048
 36 O    -0.00000    0.00613   -0.00735
 37 Sn    0.00000   -0.01544   -0.00915
 38 Sn   -0.00000    0.00124   -0.00077
 39 O    -0.00229    0.01286   -0.00906
 40 O     0.00229    0.01286   -0.00906
 41 O    -0.00000    0.01326    0.02247
 42 O     0.00000   -0.00252   -0.01180
 43 Sn   -0.00000    0.01520    0.05226
 44 Sn   -0.00000    0.01653   -0.18695
 45 O    -0.00743   -0.01248    0.01755
 46 O     0.00743   -0.01248    0.01755
 47 O     0.00000   -0.01149   -0.03586
 48 O     0.00000   -0.00252    1.41966
 49 Sn   -0.00000    0.01101   -2.39721
 50 Sn    0.00000   -0.00773    1.43754
 51 O    -2.40790    0.02278   -0.72765
 52 O     2.40790    0.02278   -0.72765
 53 O    -0.00000    0.00296    0.03127
 54 O     0.00000   -0.00354    0.35068
 55 Sn   -0.00000    0.02030    0.71828
 56 Sn   -0.00000    0.07746    0.12648
 57 O    -0.98914   -0.01643    0.07344
 58 O     0.98914   -0.01643    0.07344
 59 O    -0.00000    0.03393   -0.40131
 60 O     0.00000   -0.02863    0.00195
 61 Sn   -0.00000    0.00910   -0.00261
 62 Sn   -0.00000    0.00407   -0.00405
 63 O     0.01066   -0.00991   -0.01367
 64 O    -0.01066   -0.00991   -0.01367
 65 O     0.00000   -0.01890    0.01577
 66 O     0.00000   -0.00224   -0.00779
 67 Sn   -0.00000    0.00455    0.06068
 68 Sn   -0.00000    0.04755    0.04265
 69 O    -0.02641   -0.02639    0.03438
 70 O     0.02641   -0.02639    0.03438
 71 O    -0.00000    0.00803   -0.01996
 72 N     0.00000   -0.02817    0.07719
 73 N     0.00000   -0.00398    0.00233
 74 O     0.00000   -0.00876   -0.00350

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.996269   26.215839    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.394504   27.142283    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.609755   24.149255    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:24:57  -4.00   +inf  -458.022698    3      1      
iter:   2  12:26:55  -4.75  -4.09  -458.030540    3      1      
iter:   3  12:28:50  -5.21  -4.05  -458.026325    3      1      
iter:   4  12:30:48  -5.39  -4.73  -458.025811    2      1      
iter:   5  12:32:46  -5.52  -4.77  -458.026212    3      1      
iter:   6  12:34:40  -6.10  -5.03  -458.026106    2      1      
iter:   7  12:36:38  -6.29  -5.20  -458.026356    2      1      
iter:   8  12:38:35  -6.80  -5.28  -458.026163    2      1      
iter:   9  12:40:29  -7.18  -5.41  -458.026202    2      1      
iter:  10  12:42:28  -7.54  -5.51  -458.026223    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896371, -49.098807, -0.355107) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.505499
Potential:     -743.999556
External:        +0.000000
XC:            -512.803141
Entropy (-ST):   -0.319615
Local:          +19.430782
--------------------------
Free energy:   -458.186031
Extrapolated:  -458.026223

Fermi level: -6.76660

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07970    0.21292
  0   319     -7.07919    0.21288
  0   320     -6.75086    0.10238
  0   321     -6.71159    0.08130

  1   318     -7.09717    0.42872
  1   319     -7.07936    0.42578
  1   320     -6.73216    0.18433
  1   321     -6.55883    0.04946



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41565
  1 Sn   -0.00000    0.00629   -2.42905
  2 Sn   -0.00000    0.01025    1.44703
  3 O    -2.38590   -0.00171   -0.71194
  4 O     2.38590   -0.00171   -0.71194
  5 O     0.00000   -0.00793    0.01668
  6 O     0.00000   -0.00347    0.34403
  7 Sn   -0.00000    0.00643    0.70088
  8 Sn   -0.00000    0.01625    0.35387
  9 O    -0.91604    0.05470    0.03170
 10 O     0.91604    0.05470    0.03170
 11 O     0.00000   -0.00323   -0.36619
 12 O    -0.00000    0.00858   -0.00560
 13 Sn   -0.00000    0.01270    0.00164
 14 Sn    0.00000   -0.00774   -0.01217
 15 O    -0.01385   -0.00215    0.00368
 16 O     0.01385   -0.00215    0.00368
 17 O    -0.00000    0.00615    0.00192
 18 O    -0.00000    0.00397   -0.00887
 19 Sn    0.00000   -0.01288    0.03179
 20 Ir    0.00000   -0.04418   -0.02015
 21 O     0.00880    0.00658   -0.00340
 22 O    -0.00880    0.00658   -0.00340
 23 O     0.00000   -0.00404   -0.01945
 24 O    -0.00000    0.00044    1.37964
 25 Sn    0.00000   -0.01727   -2.39072
 26 Sn    0.00000   -0.00243    1.39854
 27 O    -2.40827   -0.02104   -0.72935
 28 O     2.40827   -0.02104   -0.72935
 29 O    -0.00000    0.00420   -0.02103
 30 O    -0.00000    0.00681    0.40158
 31 Sn    0.00000   -0.02611    0.70603
 32 Sn    0.00000   -0.10646    0.11219
 33 O    -0.97322   -0.05501    0.02752
 34 O     0.97322   -0.05501    0.02752
 35 O     0.00000   -0.05647   -0.48050
 36 O    -0.00000    0.00616   -0.00727
 37 Sn    0.00000   -0.01538   -0.00944
 38 Sn   -0.00000    0.00117   -0.00105
 39 O    -0.00230    0.01287   -0.00893
 40 O     0.00230    0.01287   -0.00893
 41 O    -0.00000    0.01326    0.02270
 42 O     0.00000   -0.00248   -0.01156
 43 Sn   -0.00000    0.01527    0.05192
 44 Sn   -0.00000    0.01656   -0.18728
 45 O    -0.00724   -0.01242    0.01745
 46 O     0.00724   -0.01242    0.01745
 47 O     0.00000   -0.01126   -0.03566
 48 O     0.00000   -0.00254    1.41947
 49 Sn   -0.00000    0.01096   -2.39719
 50 Sn    0.00000   -0.00773    1.43738
 51 O    -2.40784    0.02280   -0.72760
 52 O     2.40784    0.02280   -0.72760
 53 O    -0.00000    0.00295    0.03112
 54 O     0.00000   -0.00354    0.35048
 55 Sn   -0.00000    0.02030    0.71837
 56 Sn   -0.00000    0.07746    0.12668
 57 O    -0.98918   -0.01642    0.07340
 58 O     0.98918   -0.01642    0.07340
 59 O    -0.00000    0.03394   -0.40133
 60 O     0.00000   -0.02865    0.00205
 61 Sn   -0.00000    0.00907   -0.00296
 62 Sn   -0.00000    0.00412   -0.00435
 63 O     0.01059   -0.00990   -0.01359
 64 O    -0.01059   -0.00990   -0.01359
 65 O     0.00000   -0.01886    0.01606
 66 O     0.00000   -0.00225   -0.00750
 67 Sn   -0.00000    0.00454    0.06047
 68 Sn   -0.00000    0.04731    0.04214
 69 O    -0.02639   -0.02635    0.03448
 70 O     0.02639   -0.02635    0.03448
 71 O    -0.00000    0.00791   -0.01983
 72 N     0.00000   -0.01103    0.07067
 73 N    -0.00000    0.05248    0.03707
 74 O     0.00000   -0.00929   -0.00143

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.997138   26.216594    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.400861   27.146525    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.609812   24.149260    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:04:50  -3.94   +inf  -458.027652    3      1      
iter:   2  13:06:45  -4.72  -4.48  -458.026158    2      1      
iter:   3  13:08:40  -5.19  -4.49  -458.027262    2      1      
iter:   4  13:10:38  -5.29  -4.65  -458.026955    3      1      
iter:   5  13:12:34  -5.51  -4.97  -458.026972    2      1      
iter:   6  13:14:30  -6.07  -4.98  -458.026930    2      1      
iter:   7  13:16:28  -6.23  -5.31  -458.026916    2      1      
iter:   8  13:18:25  -6.72  -5.41  -458.026912    2      1      
iter:   9  13:20:19  -7.05  -5.37  -458.026958    2      1      
iter:  10  13:22:16  -7.48  -5.52  -458.026932    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896376, -49.098813, -0.355076) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.509441
Potential:     -744.002977
External:        +0.000000
XC:            -512.804037
Entropy (-ST):   -0.319592
Local:          +19.430437
--------------------------
Free energy:   -458.186728
Extrapolated:  -458.026932

Fermi level: -6.76657

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07969    0.21292
  0   319     -7.07918    0.21288
  0   320     -6.75083    0.10239
  0   321     -6.71156    0.08130

  1   318     -7.09715    0.42872
  1   319     -7.07935    0.42579
  1   320     -6.73213    0.18433
  1   321     -6.55879    0.04946



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41565
  1 Sn   -0.00000    0.00628   -2.42898
  2 Sn   -0.00000    0.01026    1.44719
  3 O    -2.38602   -0.00171   -0.71206
  4 O     2.38602   -0.00171   -0.71206
  5 O     0.00000   -0.00793    0.01685
  6 O     0.00000   -0.00347    0.34427
  7 Sn   -0.00000    0.00642    0.70076
  8 Sn   -0.00000    0.01625    0.35351
  9 O    -0.91600    0.05470    0.03174
 10 O     0.91600    0.05470    0.03174
 11 O     0.00000   -0.00323   -0.36613
 12 O    -0.00000    0.00858   -0.00572
 13 Sn   -0.00000    0.01273    0.00166
 14 Sn    0.00000   -0.00774   -0.01197
 15 O    -0.01389   -0.00218    0.00353
 16 O     0.01389   -0.00218    0.00353
 17 O    -0.00000    0.00612    0.00157
 18 O    -0.00000    0.00396   -0.00903
 19 Sn    0.00000   -0.01269    0.03184
 20 Ir    0.00000   -0.04390   -0.01941
 21 O     0.00888    0.00650   -0.00337
 22 O    -0.00888    0.00650   -0.00337
 23 O     0.00000   -0.00410   -0.01960
 24 O    -0.00000    0.00044    1.37961
 25 Sn    0.00000   -0.01728   -2.39064
 26 Sn    0.00000   -0.00245    1.39869
 27 O    -2.40839   -0.02104   -0.72948
 28 O     2.40839   -0.02104   -0.72948
 29 O    -0.00000    0.00420   -0.02084
 30 O    -0.00000    0.00680    0.40183
 31 Sn    0.00000   -0.02610    0.70592
 32 Sn    0.00000   -0.10645    0.11189
 33 O    -0.97318   -0.05501    0.02756
 34 O     0.97318   -0.05501    0.02756
 35 O     0.00000   -0.05646   -0.48045
 36 O    -0.00000    0.00614   -0.00724
 37 Sn    0.00000   -0.01539   -0.00940
 38 Sn   -0.00000    0.00120   -0.00090
 39 O    -0.00234    0.01290   -0.00908
 40 O     0.00234    0.01290   -0.00908
 41 O    -0.00000    0.01336    0.02251
 42 O     0.00000   -0.00248   -0.01169
 43 Sn   -0.00000    0.01510    0.05204
 44 Sn   -0.00000    0.01620   -0.18723
 45 O    -0.00708   -0.01228    0.01728
 46 O     0.00708   -0.01228    0.01728
 47 O     0.00000   -0.01118   -0.03565
 48 O     0.00000   -0.00253    1.41943
 49 Sn   -0.00000    0.01096   -2.39713
 50 Sn    0.00000   -0.00772    1.43752
 51 O    -2.40797    0.02279   -0.72772
 52 O     2.40797    0.02279   -0.72772
 53 O    -0.00000    0.00295    0.03132
 54 O     0.00000   -0.00354    0.35072
 55 Sn   -0.00000    0.02030    0.71824
 56 Sn   -0.00000    0.07745    0.12640
 57 O    -0.98915   -0.01642    0.07344
 58 O     0.98915   -0.01642    0.07344
 59 O    -0.00000    0.03393   -0.40128
 60 O     0.00000   -0.02863    0.00208
 61 Sn   -0.00000    0.00905   -0.00287
 62 Sn   -0.00000    0.00409   -0.00421
 63 O     0.01062   -0.00989   -0.01365
 64 O    -0.01062   -0.00989   -0.01365
 65 O     0.00000   -0.01894    0.01591
 66 O     0.00000   -0.00223   -0.00760
 67 Sn   -0.00000    0.00451    0.06040
 68 Sn   -0.00000    0.04744    0.04198
 69 O    -0.02633   -0.02632    0.03444
 70 O     0.02633   -0.02632    0.03444
 71 O    -0.00000    0.00793   -0.01979
 72 N     0.00000   -0.00402    0.06179
 73 N    -0.00000    0.08358    0.02472
 74 O     0.00000   -0.00935   -0.00099

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.997887   26.217565    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.407409   27.151091    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.609826   24.149273    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:44:51  -3.90   +inf  -458.028155    3      1      
iter:   2  13:46:48  -4.68  -4.48  -458.026824    2      1      
iter:   3  13:48:46  -5.15  -4.51  -458.027826    2      1      
iter:   4  13:50:42  -5.25  -4.65  -458.027762    3      1      
iter:   5  13:52:39  -5.48  -4.83  -458.027835    2      1      
iter:   6  13:54:35  -6.00  -4.84  -458.027532    2      1      
iter:   7  13:56:32  -6.22  -5.28  -458.027519    2      1      
iter:   8  13:58:28  -6.73  -5.37  -458.027516    2      1      
iter:   9  14:00:23  -7.06  -5.44  -458.027522    2      1      
iter:  10  14:02:20  -7.45  -5.55  -458.027578    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896370, -49.098886, -0.355104) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.519890
Potential:     -744.011575
External:        +0.000000
XC:            -512.806078
Entropy (-ST):   -0.319516
Local:          +19.429943
--------------------------
Free energy:   -458.187336
Extrapolated:  -458.027578

Fermi level: -6.76649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07975    0.21294
  0   319     -7.07920    0.21289
  0   320     -6.75082    0.10242
  0   321     -6.71145    0.08128

  1   318     -7.09719    0.42874
  1   319     -7.07939    0.42581
  1   320     -6.73201    0.18429
  1   321     -6.55869    0.04945



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41565
  1 Sn   -0.00000    0.00625   -2.42886
  2 Sn   -0.00000    0.01024    1.44715
  3 O    -2.38602   -0.00169   -0.71203
  4 O     2.38602   -0.00169   -0.71203
  5 O     0.00000   -0.00792    0.01669
  6 O     0.00000   -0.00346    0.34400
  7 Sn   -0.00000    0.00643    0.70082
  8 Sn   -0.00000    0.01625    0.35376
  9 O    -0.91605    0.05469    0.03167
 10 O     0.91605    0.05469    0.03167
 11 O     0.00000   -0.00324   -0.36618
 12 O    -0.00000    0.00858   -0.00564
 13 Sn   -0.00000    0.01276    0.00164
 14 Sn    0.00000   -0.00773   -0.01212
 15 O    -0.01388   -0.00217    0.00365
 16 O     0.01388   -0.00217    0.00365
 17 O    -0.00000    0.00613    0.00191
 18 O    -0.00000    0.00396   -0.00886
 19 Sn    0.00000   -0.01266    0.03171
 20 Ir    0.00000   -0.04364   -0.01830
 21 O     0.00880    0.00656   -0.00348
 22 O    -0.00880    0.00656   -0.00348
 23 O     0.00000   -0.00415   -0.01960
 24 O    -0.00000    0.00044    1.37969
 25 Sn    0.00000   -0.01725   -2.39053
 26 Sn    0.00000   -0.00241    1.39866
 27 O    -2.40837   -0.02104   -0.72945
 28 O     2.40837   -0.02104   -0.72945
 29 O    -0.00000    0.00419   -0.02104
 30 O    -0.00000    0.00681    0.40156
 31 Sn    0.00000   -0.02611    0.70596
 32 Sn    0.00000   -0.10646    0.11210
 33 O    -0.97323   -0.05500    0.02749
 34 O     0.97323   -0.05500    0.02749
 35 O     0.00000   -0.05646   -0.48049
 36 O    -0.00000    0.00615   -0.00725
 37 Sn    0.00000   -0.01543   -0.00940
 38 Sn   -0.00000    0.00117   -0.00103
 39 O    -0.00232    0.01289   -0.00896
 40 O     0.00232    0.01289   -0.00896
 41 O    -0.00000    0.01334    0.02270
 42 O     0.00000   -0.00244   -0.01145
 43 Sn   -0.00000    0.01514    0.05203
 44 Sn    0.00000    0.01604   -0.18709
 45 O    -0.00714   -0.01236    0.01710
 46 O     0.00714   -0.01236    0.01710
 47 O     0.00000   -0.01104   -0.03555
 48 O     0.00000   -0.00253    1.41955
 49 Sn   -0.00000    0.01097   -2.39701
 50 Sn    0.00000   -0.00773    1.43751
 51 O    -2.40796    0.02278   -0.72770
 52 O     2.40796    0.02278   -0.72770
 53 O    -0.00000    0.00296    0.03109
 54 O     0.00000   -0.00354    0.35046
 55 Sn   -0.00000    0.02030    0.71829
 56 Sn   -0.00000    0.07746    0.12658
 57 O    -0.98920   -0.01642    0.07336
 58 O     0.98920   -0.01642    0.07336
 59 O    -0.00000    0.03393   -0.40131
 60 O     0.00000   -0.02864    0.00207
 61 Sn   -0.00000    0.00905   -0.00297
 62 Sn   -0.00000    0.00410   -0.00437
 63 O     0.01057   -0.00990   -0.01358
 64 O    -0.01057   -0.00990   -0.01358
 65 O     0.00000   -0.01892    0.01611
 66 O     0.00000   -0.00227   -0.00737
 67 Sn   -0.00000    0.00444    0.06027
 68 Sn   -0.00000    0.04744    0.04192
 69 O    -0.02639   -0.02634    0.03453
 70 O     0.02639   -0.02634    0.03453
 71 O    -0.00000    0.00782   -0.01966
 72 N    -0.00000    0.00704    0.04337
 73 N    -0.00000    0.05806   -0.01626
 74 O     0.00000   -0.00919   -0.00163

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.998669   26.218541    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.413756   27.155396    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.609823   24.149267    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:24:47  -3.93   +inf  -458.027410    3      1      
iter:   2  14:26:46  -4.72  -4.49  -458.028249    2      1      
iter:   3  14:28:43  -5.19  -4.55  -458.027337    2      1      
iter:   4  14:30:36  -5.29  -4.58  -458.028166    3      1      
iter:   5  14:32:34  -5.57  -4.72  -458.028137    2      1      
iter:   6  14:34:30  -5.94  -4.77  -458.027914    2      1      
iter:   7  14:36:25  -6.26  -5.17  -458.027774    2      1      
iter:   8  14:38:22  -6.75  -5.29  -458.027757    2      1      
iter:   9  14:40:18  -7.06  -5.29  -458.027908    2      1      
iter:  10  14:42:17  -7.46  -5.50  -458.027853    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896376, -49.099029, -0.355117) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.537791
Potential:     -744.025335
External:        +0.000000
XC:            -512.810037
Entropy (-ST):   -0.319586
Local:          +19.429522
--------------------------
Free energy:   -458.187646
Extrapolated:  -458.027853

Fermi level: -6.76663

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07975    0.21292
  0   319     -7.07926    0.21288
  0   320     -6.75092    0.10240
  0   321     -6.71162    0.08129

  1   318     -7.09722    0.42872
  1   319     -7.07942    0.42579
  1   320     -6.73218    0.18432
  1   321     -6.55886    0.04946



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41556
  1 Sn   -0.00000    0.00634   -2.42912
  2 Sn   -0.00000    0.01026    1.44680
  3 O    -2.38607   -0.00171   -0.71225
  4 O     2.38607   -0.00171   -0.71225
  5 O     0.00000   -0.00794    0.01682
  6 O     0.00000   -0.00347    0.34428
  7 Sn   -0.00000    0.00642    0.70068
  8 Sn   -0.00000    0.01625    0.35341
  9 O    -0.91597    0.05469    0.03176
 10 O     0.91597    0.05469    0.03176
 11 O     0.00000   -0.00324   -0.36609
 12 O    -0.00000    0.00858   -0.00570
 13 Sn   -0.00000    0.01275    0.00172
 14 Sn    0.00000   -0.00773   -0.01188
 15 O    -0.01388   -0.00219    0.00356
 16 O     0.01388   -0.00219    0.00356
 17 O    -0.00000    0.00612    0.00158
 18 O    -0.00000    0.00395   -0.00892
 19 Sn    0.00000   -0.01259    0.03190
 20 Ir    0.00000   -0.04348   -0.01855
 21 O     0.00894    0.00631   -0.00310
 22 O    -0.00894    0.00631   -0.00310
 23 O     0.00000   -0.00420   -0.01936
 24 O    -0.00000    0.00044    1.37946
 25 Sn    0.00000   -0.01731   -2.39079
 26 Sn    0.00000   -0.00246    1.39829
 27 O    -2.40844   -0.02103   -0.72966
 28 O     2.40844   -0.02103   -0.72966
 29 O    -0.00000    0.00421   -0.02086
 30 O    -0.00000    0.00681    0.40184
 31 Sn    0.00000   -0.02610    0.70584
 32 Sn    0.00000   -0.10645    0.11182
 33 O    -0.97316   -0.05500    0.02758
 34 O     0.97316   -0.05500    0.02758
 35 O     0.00000   -0.05645   -0.48041
 36 O    -0.00000    0.00613   -0.00723
 37 Sn    0.00000   -0.01540   -0.00931
 38 Sn   -0.00000    0.00120   -0.00090
 39 O    -0.00233    0.01290   -0.00906
 40 O     0.00233    0.01290   -0.00906
 41 O    -0.00000    0.01340    0.02252
 42 O     0.00000   -0.00243   -0.01166
 43 Sn   -0.00000    0.01507    0.05228
 44 Sn    0.00000    0.01574   -0.18671
 45 O    -0.00702   -0.01217    0.01741
 46 O     0.00702   -0.01217    0.01741
 47 O     0.00000   -0.01091   -0.03544
 48 O     0.00000   -0.00254    1.41918
 49 Sn   -0.00000    0.01093   -2.39726
 50 Sn    0.00000   -0.00771    1.43711
 51 O    -2.40802    0.02280   -0.72790
 52 O     2.40802    0.02280   -0.72790
 53 O    -0.00000    0.00295    0.03132
 54 O     0.00000   -0.00354    0.35074
 55 Sn   -0.00000    0.02030    0.71816
 56 Sn   -0.00000    0.07745    0.12633
 57 O    -0.98912   -0.01642    0.07346
 58 O     0.98912   -0.01642    0.07346
 59 O    -0.00000    0.03392   -0.40123
 60 O     0.00000   -0.02862    0.00210
 61 Sn   -0.00000    0.00905   -0.00281
 62 Sn   -0.00000    0.00407   -0.00422
 63 O     0.01064   -0.00989   -0.01360
 64 O    -0.01064   -0.00989   -0.01360
 65 O     0.00000   -0.01898    0.01594
 66 O     0.00000   -0.00228   -0.00753
 67 Sn   -0.00000    0.00444    0.06053
 68 Sn   -0.00000    0.04764    0.04224
 69 O    -0.02641   -0.02633    0.03478
 70 O     0.02641   -0.02633    0.03478
 71 O    -0.00000    0.00775   -0.01950
 72 N    -0.00000    0.02047    0.01990
 73 N    -0.00000    0.05365   -0.01104
 74 O     0.00000   -0.00899   -0.00060

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.999420   26.219450    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.420028   27.159639    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.609803   24.149260    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:04:44  -3.94   +inf  -458.029065    3      1      
iter:   2  15:06:41  -4.72  -4.47  -458.027491    2      1      
iter:   3  15:08:37  -5.18  -4.49  -458.028589    2      1      
iter:   4  15:10:32  -5.29  -4.67  -458.028417    3      1      
iter:   5  15:12:30  -5.51  -4.93  -458.028472    2      1      
iter:   6  15:14:25  -6.06  -4.96  -458.028351    2      1      
iter:   7  15:16:23  -6.29  -5.29  -458.028290    2      1      
iter:   8  15:18:21  -6.78  -5.35  -458.028269    2      1      
iter:   9  15:20:17  -7.14  -5.36  -458.028372    2      1      
iter:  10  15:22:15  -7.56  -5.55  -458.028315    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896365, -49.099135, -0.355052) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.550366
Potential:     -744.035393
External:        +0.000000
XC:            -512.812764
Entropy (-ST):   -0.319614
Local:          +19.429282
--------------------------
Free energy:   -458.188122
Extrapolated:  -458.028315

Fermi level: -6.76653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07963    0.21292
  0   319     -7.07910    0.21288
  0   320     -6.75079    0.10238
  0   321     -6.71152    0.08129

  1   318     -7.09708    0.42872
  1   319     -7.07927    0.42578
  1   320     -6.73208    0.18432
  1   321     -6.55877    0.04946



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41553
  1 Sn   -0.00000    0.00622   -2.42886
  2 Sn   -0.00000    0.01024    1.44716
  3 O    -2.38599   -0.00168   -0.71193
  4 O     2.38599   -0.00168   -0.71193
  5 O     0.00000   -0.00792    0.01673
  6 O     0.00000   -0.00346    0.34401
  7 Sn   -0.00000    0.00644    0.70082
  8 Sn   -0.00000    0.01625    0.35386
  9 O    -0.91606    0.05470    0.03166
 10 O     0.91606    0.05470    0.03166
 11 O     0.00000   -0.00323   -0.36619
 12 O    -0.00000    0.00859   -0.00560
 13 Sn   -0.00000    0.01275    0.00154
 14 Sn    0.00000   -0.00772   -0.01225
 15 O    -0.01388   -0.00219    0.00365
 16 O     0.01388   -0.00219    0.00365
 17 O    -0.00000    0.00611    0.00192
 18 O    -0.00000    0.00394   -0.00883
 19 Sn    0.00000   -0.01263    0.03160
 20 Ir    0.00000   -0.04329   -0.01905
 21 O     0.00893    0.00636   -0.00336
 22 O    -0.00893    0.00636   -0.00336
 23 O     0.00000   -0.00423   -0.01953
 24 O    -0.00000    0.00043    1.37958
 25 Sn    0.00000   -0.01724   -2.39051
 26 Sn    0.00000   -0.00242    1.39866
 27 O    -2.40835   -0.02105   -0.72935
 28 O     2.40835   -0.02105   -0.72935
 29 O    -0.00000    0.00419   -0.02099
 30 O    -0.00000    0.00680    0.40157
 31 Sn    0.00000   -0.02612    0.70597
 32 Sn    0.00000   -0.10647    0.11217
 33 O    -0.97324   -0.05501    0.02747
 34 O     0.97324   -0.05501    0.02747
 35 O     0.00000   -0.05646   -0.48048
 36 O    -0.00000    0.00617   -0.00725
 37 Sn    0.00000   -0.01540   -0.00950
 38 Sn   -0.00000    0.00115   -0.00117
 39 O    -0.00233    0.01290   -0.00897
 40 O     0.00233    0.01290   -0.00897
 41 O    -0.00000    0.01337    0.02274
 42 O     0.00000   -0.00241   -0.01141
 43 Sn   -0.00000    0.01517    0.05214
 44 Sn    0.00000    0.01566   -0.18699
 45 O    -0.00707   -0.01229    0.01716
 46 O     0.00707   -0.01229    0.01716
 47 O     0.00000   -0.01088   -0.03560
 48 O     0.00000   -0.00252    1.41946
 49 Sn   -0.00000    0.01099   -2.39702
 50 Sn    0.00000   -0.00773    1.43750
 51 O    -2.40795    0.02278   -0.72759
 52 O     2.40795    0.02278   -0.72759
 53 O    -0.00000    0.00296    0.03116
 54 O     0.00000   -0.00354    0.35047
 55 Sn   -0.00000    0.02029    0.71828
 56 Sn   -0.00000    0.07746    0.12666
 57 O    -0.98921   -0.01642    0.07335
 58 O     0.98921   -0.01642    0.07335
 59 O    -0.00000    0.03393   -0.40130
 60 O     0.00000   -0.02866    0.00207
 61 Sn   -0.00000    0.00904   -0.00306
 62 Sn   -0.00000    0.00412   -0.00453
 63 O     0.01056   -0.00989   -0.01358
 64 O    -0.01056   -0.00989   -0.01358
 65 O     0.00000   -0.01894    0.01617
 66 O     0.00000   -0.00230   -0.00731
 67 Sn   -0.00000    0.00439    0.06010
 68 Sn   -0.00000    0.04757    0.04170
 69 O    -0.02643   -0.02633    0.03463
 70 O     0.02643   -0.02633    0.03463
 71 O    -0.00000    0.00776   -0.01966
 72 N    -0.00000    0.03042    0.00527
 73 N    -0.00000    0.05912    0.01202
 74 O     0.00000   -0.00837    0.00033

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    4.000199   26.220414    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.426134   27.164096    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.609749   24.149275    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:44:49  -3.94   +inf  -458.028627    2      1      
iter:   2  15:46:42  -4.72  -4.57  -458.029076    2      1      
iter:   3  15:48:40  -5.18  -4.61  -458.028244    2      1      
iter:   4  15:50:38  -5.36  -4.61  -458.029040    2      1      
iter:   5  15:52:33  -5.57  -4.77  -458.028738    2      1      
iter:   6  15:54:31  -5.90  -4.98  -458.028682    2      1      
iter:   7  15:56:27  -6.38  -5.18  -458.028864    2      1      
iter:   8  15:58:23  -6.71  -5.31  -458.028924    2      1      
iter:   9  16:00:21  -7.20  -5.24  -458.028717    2      1      
iter:  10  16:02:15  -7.65  -5.65  -458.028774    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896356, -49.099181, -0.355098) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.516223
Potential:     -744.008091
External:        +0.000000
XC:            -512.806219
Entropy (-ST):   -0.319525
Local:          +19.429076
--------------------------
Free energy:   -458.188536
Extrapolated:  -458.028774

Fermi level: -6.76641

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07963    0.21293
  0   319     -7.07912    0.21289
  0   320     -6.75081    0.10246
  0   321     -6.71136    0.08128

  1   318     -7.09709    0.42874
  1   319     -7.07929    0.42581
  1   320     -6.73192    0.18428
  1   321     -6.55860    0.04944



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41587
  1 Sn   -0.00000    0.00631   -2.42879
  2 Sn   -0.00000    0.01026    1.44793
  3 O    -2.38573   -0.00169   -0.71165
  4 O     2.38573   -0.00169   -0.71165
  5 O     0.00000   -0.00793    0.01678
  6 O     0.00000   -0.00346    0.34423
  7 Sn   -0.00000    0.00642    0.70090
  8 Sn   -0.00000    0.01625    0.35356
  9 O    -0.91601    0.05471    0.03181
 10 O     0.91601    0.05471    0.03181
 11 O     0.00000   -0.00324   -0.36615
 12 O    -0.00000    0.00858   -0.00561
 13 Sn   -0.00000    0.01273    0.00161
 14 Sn    0.00000   -0.00774   -0.01202
 15 O    -0.01385   -0.00218    0.00346
 16 O     0.01385   -0.00218    0.00346
 17 O    -0.00000    0.00613    0.00183
 18 O    -0.00000    0.00395   -0.00920
 19 Sn    0.00000   -0.01240    0.03129
 20 Ir    0.00000   -0.04332   -0.01793
 21 O     0.00887    0.00656   -0.00396
 22 O    -0.00887    0.00656   -0.00396
 23 O     0.00000   -0.00441   -0.02000
 24 O    -0.00000    0.00043    1.37983
 25 Sn    0.00000   -0.01729   -2.39046
 26 Sn    0.00000   -0.00244    1.39942
 27 O    -2.40809   -0.02105   -0.72907
 28 O     2.40809   -0.02105   -0.72907
 29 O    -0.00000    0.00420   -0.02090
 30 O    -0.00000    0.00680    0.40178
 31 Sn    0.00000   -0.02610    0.70605
 32 Sn    0.00000   -0.10643    0.11192
 33 O    -0.97319   -0.05503    0.02762
 34 O     0.97319   -0.05503    0.02762
 35 O     0.00000   -0.05647   -0.48049
 36 O    -0.00000    0.00613   -0.00722
 37 Sn    0.00000   -0.01538   -0.00947
 38 Sn   -0.00000    0.00114   -0.00102
 39 O    -0.00229    0.01289   -0.00916
 40 O     0.00229    0.01289   -0.00916
 41 O    -0.00000    0.01333    0.02248
 42 O     0.00000   -0.00242   -0.01185
 43 Sn   -0.00000    0.01486    0.05184
 44 Sn    0.00000    0.01551   -0.18788
 45 O    -0.00718   -0.01269    0.01654
 46 O     0.00718   -0.01269    0.01654
 47 O     0.00000   -0.01075   -0.03582
 48 O     0.00000   -0.00253    1.41964
 49 Sn   -0.00000    0.01095   -2.39692
 50 Sn    0.00000   -0.00772    1.43826
 51 O    -2.40768    0.02279   -0.72731
 52 O     2.40768    0.02279   -0.72731
 53 O    -0.00000    0.00296    0.03128
 54 O     0.00000   -0.00353    0.35068
 55 Sn   -0.00000    0.02030    0.71843
 56 Sn   -0.00000    0.07743    0.12642
 57 O    -0.98914   -0.01642    0.07350
 58 O     0.98914   -0.01642    0.07350
 59 O    -0.00000    0.03394   -0.40131
 60 O     0.00000   -0.02862    0.00210
 61 Sn   -0.00000    0.00904   -0.00305
 62 Sn   -0.00000    0.00414   -0.00436
 63 O     0.01061   -0.00989   -0.01375
 64 O    -0.01061   -0.00989   -0.01375
 65 O     0.00000   -0.01891    0.01593
 66 O     0.00000   -0.00229   -0.00767
 67 Sn   -0.00000    0.00448    0.05961
 68 Sn   -0.00000    0.04771    0.04070
 69 O    -0.02631   -0.02624    0.03415
 70 O     0.02631   -0.02624    0.03415
 71 O    -0.00000    0.00778   -0.01990
 72 N    -0.00000    0.02268    0.02875
 73 N    -0.00000    0.05536   -0.01366
 74 O     0.00000   -0.00786   -0.00032

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    4.000912   26.221872    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.432361   27.168809    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.609672   24.149262    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:24:40  -3.90   +inf  -458.028412    3      1      
iter:   2  16:26:39  -4.69  -4.49  -458.029862    3      1      
iter:   3  16:28:33  -5.17  -4.50  -458.028841    2      1      
iter:   4  16:30:31  -5.25  -4.64  -458.029277    3      1      
iter:   5  16:32:30  -5.50  -4.89  -458.029256    2      1      
iter:   6  16:34:27  -6.04  -4.92  -458.029040    2      1      
iter:   7  16:36:24  -6.25  -5.26  -458.029062    2      1      
iter:   8  16:38:23  -6.77  -5.34  -458.029089    2      1      
iter:   9  16:40:18  -7.08  -5.49  -458.029084    2      1      
iter:  10  16:42:17  -7.48  -5.53  -458.029124    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896370, -49.099206, -0.355092) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.521324
Potential:     -744.012836
External:        +0.000000
XC:            -512.806755
Entropy (-ST):   -0.319487
Local:          +19.428885
--------------------------
Free energy:   -458.188868
Extrapolated:  -458.029124

Fermi level: -6.76648

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07977    0.21294
  0   319     -7.07921    0.21289
  0   320     -6.75083    0.10244
  0   321     -6.71141    0.08127

  1   318     -7.09720    0.42874
  1   319     -7.07941    0.42581
  1   320     -6.73198    0.18427
  1   321     -6.55867    0.04944



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41577
  1 Sn   -0.00000    0.00624   -2.42897
  2 Sn   -0.00000    0.01023    1.44711
  3 O    -2.38603   -0.00170   -0.71206
  4 O     2.38603   -0.00170   -0.71206
  5 O     0.00000   -0.00792    0.01675
  6 O     0.00000   -0.00347    0.34409
  7 Sn   -0.00000    0.00644    0.70073
  8 Sn   -0.00000    0.01625    0.35363
  9 O    -0.91605    0.05468    0.03169
 10 O     0.91605    0.05468    0.03169
 11 O     0.00000   -0.00323   -0.36613
 12 O    -0.00000    0.00858   -0.00565
 13 Sn   -0.00000    0.01279    0.00165
 14 Sn    0.00000   -0.00774   -0.01210
 15 O    -0.01388   -0.00221    0.00363
 16 O     0.01388   -0.00221    0.00363
 17 O    -0.00000    0.00614    0.00191
 18 O    -0.00000    0.00397   -0.00899
 19 Sn    0.00000   -0.01252    0.03159
 20 Ir    0.00000   -0.04320   -0.01779
 21 O     0.00899    0.00630   -0.00363
 22 O    -0.00899    0.00630   -0.00363
 23 O     0.00000   -0.00427   -0.01972
 24 O    -0.00000    0.00045    1.37978
 25 Sn    0.00000   -0.01725   -2.39064
 26 Sn    0.00000   -0.00240    1.39864
 27 O    -2.40839   -0.02104   -0.72947
 28 O     2.40839   -0.02104   -0.72947
 29 O    -0.00000    0.00419   -0.02101
 30 O    -0.00000    0.00681    0.40166
 31 Sn    0.00000   -0.02612    0.70587
 32 Sn    0.00000   -0.10647    0.11198
 33 O    -0.97322   -0.05500    0.02751
 34 O     0.97322   -0.05500    0.02751
 35 O     0.00000   -0.05646   -0.48044
 36 O    -0.00000    0.00616   -0.00721
 37 Sn    0.00000   -0.01545   -0.00942
 38 Sn   -0.00000    0.00116   -0.00102
 39 O    -0.00234    0.01293   -0.00898
 40 O     0.00234    0.01293   -0.00898
 41 O    -0.00000    0.01340    0.02272
 42 O     0.00000   -0.00242   -0.01131
 43 Sn   -0.00000    0.01507    0.05235
 44 Sn    0.00000    0.01529   -0.18705
 45 O    -0.00720   -0.01251    0.01709
 46 O     0.00720   -0.01251    0.01709
 47 O     0.00000   -0.01077   -0.03553
 48 O     0.00000   -0.00253    1.41963
 49 Sn   -0.00000    0.01098   -2.39711
 50 Sn    0.00000   -0.00774    1.43750
 51 O    -2.40798    0.02279   -0.72773
 52 O     2.40798    0.02279   -0.72773
 53 O    -0.00000    0.00296    0.03110
 54 O     0.00000   -0.00354    0.35056
 55 Sn   -0.00000    0.02030    0.71818
 56 Sn   -0.00000    0.07747    0.12646
 57 O    -0.98920   -0.01642    0.07338
 58 O     0.98920   -0.01642    0.07338
 59 O    -0.00000    0.03393   -0.40126
 60 O     0.00000   -0.02866    0.00211
 61 Sn   -0.00000    0.00906   -0.00302
 62 Sn   -0.00000    0.00412   -0.00438
 63 O     0.01056   -0.00990   -0.01356
 64 O    -0.01056   -0.00990   -0.01356
 65 O     0.00000   -0.01901    0.01613
 66 O     0.00000   -0.00231   -0.00724
 67 Sn   -0.00000    0.00437    0.05987
 68 Sn   -0.00000    0.04786    0.04137
 69 O    -0.02640   -0.02635    0.03468
 70 O     0.02640   -0.02635    0.03468
 71 O    -0.00000    0.00770   -0.01958
 72 N    -0.00000    0.02759    0.01550
 73 N    -0.00000    0.04815   -0.00035
 74 O     0.00000   -0.00671    0.00091

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    4.001686   26.223231    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.438319   27.173210    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.609570   24.149261    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:06:53  -3.95   +inf  -458.028491    3      1      
iter:   2  17:08:45  -4.74  -4.41  -458.030813    3      1      
iter:   3  17:10:35  -5.21  -4.41  -458.029385    2      1      
iter:   4  17:12:27  -5.33  -4.66  -458.029828    3      1      
iter:   5  17:14:18  -5.57  -4.82  -458.029885    2      1      
iter:   6  17:16:09  -6.01  -4.85  -458.029623    2      1      
iter:   7  17:18:00  -6.25  -5.29  -458.029528    2      1      
iter:   8  17:19:49  -6.83  -5.29  -458.029553    2      1      
iter:   9  17:21:40  -7.11  -5.37  -458.029553    2      1      
iter:  10  17:23:30  -7.49  -5.53  -458.029723    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896368, -49.099257, -0.355201) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.530299
Potential:     -744.020701
External:        +0.000000
XC:            -512.808245
Entropy (-ST):   -0.319322
Local:          +19.428585
--------------------------
Free energy:   -458.189384
Extrapolated:  -458.029723

Fermi level: -6.76631

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07985    0.21296
  0   319     -7.07928    0.21291
  0   320     -6.75089    0.10256
  0   321     -6.71117    0.08123

  1   318     -7.09728    0.42878
  1   319     -7.07948    0.42586
  1   320     -6.73174    0.18419
  1   321     -6.55844    0.04941



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.41592
  1 Sn   -0.00000    0.00631   -2.42885
  2 Sn   -0.00000    0.01024    1.44760
  3 O    -2.38576   -0.00172   -0.71189
  4 O     2.38576   -0.00172   -0.71189
  5 O     0.00000   -0.00792    0.01674
  6 O     0.00000   -0.00347    0.34415
  7 Sn   -0.00000    0.00643    0.70085
  8 Sn   -0.00000    0.01625    0.35356
  9 O    -0.91603    0.05468    0.03178
 10 O     0.91603    0.05468    0.03178
 11 O     0.00000   -0.00323   -0.36611
 12 O    -0.00000    0.00858   -0.00563
 13 Sn   -0.00000    0.01280    0.00174
 14 Sn    0.00000   -0.00775   -0.01197
 15 O    -0.01387   -0.00220    0.00363
 16 O     0.01387   -0.00220    0.00363
 17 O    -0.00000    0.00613    0.00191
 18 O    -0.00000    0.00398   -0.00895
 19 Sn    0.00000   -0.01232    0.03151
 20 Ir    0.00000   -0.04320   -0.01585
 21 O     0.00895    0.00642   -0.00395
 22 O    -0.00895    0.00642   -0.00395
 23 O     0.00000   -0.00432   -0.01973
 24 O    -0.00000    0.00047    1.37992
 25 Sn    0.00000   -0.01729   -2.39055
 26 Sn    0.00000   -0.00240    1.39914
 27 O    -2.40813   -0.02103   -0.72929
 28 O     2.40813   -0.02103   -0.72929
 29 O    -0.00000    0.00420   -0.02103
 30 O    -0.00000    0.00682    0.40171
 31 Sn    0.00000   -0.02611    0.70600
 32 Sn    0.00000   -0.10645    0.11190
 33 O    -0.97321   -0.05500    0.02760
 34 O     0.97321   -0.05500    0.02760
 35 O     0.00000   -0.05645   -0.48042
 36 O    -0.00000    0.00614   -0.00716
 37 Sn    0.00000   -0.01548   -0.00936
 38 Sn   -0.00000    0.00114   -0.00098
 39 O    -0.00231    0.01292   -0.00898
 40 O     0.00231    0.01292   -0.00898
 41 O    -0.00000    0.01335    0.02270
 42 O     0.00000   -0.00240   -0.01143
 43 Sn   -0.00000    0.01483    0.05240
 44 Sn    0.00000    0.01510   -0.18714
 45 O    -0.00743   -0.01286    0.01695
 46 O     0.00743   -0.01286    0.01695
 47 O     0.00000   -0.01070   -0.03543
 48 O     0.00000   -0.00254    1.41972
 49 Sn   -0.00000    0.01094   -2.39695
 50 Sn    0.00000   -0.00774    1.43801
 51 O    -2.40770    0.02280   -0.72757
 52 O     2.40770    0.02280   -0.72757
 53 O    -0.00000    0.00295    0.03108
 54 O     0.00000   -0.00355    0.35061
 55 Sn   -0.00000    0.02030    0.71835
 56 Sn   -0.00000    0.07745    0.12639
 57 O    -0.98918   -0.01642    0.07347
 58 O     0.98918   -0.01642    0.07347
 59 O    -0.00000    0.03392   -0.40124
 60 O     0.00000   -0.02863    0.00215
 61 Sn   -0.00000    0.00907   -0.00302
 62 Sn   -0.00000    0.00415   -0.00432
 63 O     0.01057   -0.00990   -0.01357
 64 O    -0.01057   -0.00990   -0.01357
 65 O     0.00000   -0.01898    0.01609
 66 O     0.00000   -0.00234   -0.00729
 67 Sn   -0.00000    0.00442    0.05967
 68 Sn   -0.00000    0.04808    0.04115
 69 O    -0.02640   -0.02633    0.03472
 70 O     0.02640   -0.02633    0.03472
 71 O    -0.00000    0.00767   -0.01948
 72 N    -0.00000    0.03306    0.00839
 73 N    -0.00000    0.05698    0.02821
 74 O     0.00000   -0.00564    0.00067

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    4.002438   26.224665    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.444201   27.177782    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.609454   24.149268    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:47:03  -3.94   +inf  -458.025039    3      1      
iter:   2  17:48:55  -4.69  -3.95  -458.036471    3      1      
iter:   3  17:50:45  -5.14  -3.91  -458.030205    3      1      
iter:   4  17:52:36  -5.31  -4.68  -458.029304    2      1      
iter:   5  17:54:28  -5.58  -4.65  -458.029875    2      1      
iter:   6  17:56:20  -5.95  -4.86  -458.029820    2      1      
iter:   7  17:58:09  -6.21  -5.05  -458.030239    2      1      
iter:   8  18:00:00  -6.78  -5.17  -458.030069    2      1      
iter:   9  18:01:51  -7.16  -5.44  -458.030090    2      1      
iter:  10  18:03:40  -7.62  -5.50  -458.030014    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896356, -49.099537, -0.355007) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.508641
Potential:     -744.002733
External:        +0.000000
XC:            -512.804406
Entropy (-ST):   -0.319607
Local:          +19.428287
--------------------------
Free energy:   -458.189818
Extrapolated:  -458.030014

Fermi level: -6.76650

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07954    0.21292
  0   319     -7.07910    0.21288
  0   320     -6.75079    0.10240
  0   321     -6.71147    0.08129

  1   318     -7.09704    0.42872
  1   319     -7.07923    0.42578
  1   320     -6.73204    0.18431
  1   321     -6.55873    0.04946



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41585
  1 Sn   -0.00000    0.00634   -2.42901
  2 Sn   -0.00000    0.01027    1.44736
  3 O    -2.38588   -0.00173   -0.71181
  4 O     2.38588   -0.00173   -0.71181
  5 O     0.00000   -0.00793    0.01674
  6 O     0.00000   -0.00347    0.34421
  7 Sn   -0.00000    0.00643    0.70078
  8 Sn   -0.00000    0.01625    0.35369
  9 O    -0.91605    0.05472    0.03177
 10 O     0.91605    0.05472    0.03177
 11 O     0.00000   -0.00323   -0.36611
 12 O    -0.00000    0.00858   -0.00555
 13 Sn   -0.00000    0.01273    0.00159
 14 Sn    0.00000   -0.00776   -0.01214
 15 O    -0.01388   -0.00219    0.00364
 16 O     0.01388   -0.00219    0.00364
 17 O    -0.00000    0.00617    0.00211
 18 O    -0.00000    0.00399   -0.00903
 19 Sn    0.00000   -0.01234    0.03116
 20 Ir    0.00000   -0.04328   -0.01865
 21 O     0.00921    0.00611   -0.00407
 22 O    -0.00921    0.00611   -0.00407
 23 O     0.00000   -0.00436   -0.01985
 24 O    -0.00000    0.00045    1.37976
 25 Sn    0.00000   -0.01730   -2.39067
 26 Sn    0.00000   -0.00249    1.39880
 27 O    -2.40825   -0.02102   -0.72923
 28 O     2.40825   -0.02102   -0.72923
 29 O    -0.00000    0.00421   -0.02090
 30 O    -0.00000    0.00681    0.40174
 31 Sn    0.00000   -0.02611    0.70594
 32 Sn    0.00000   -0.10645    0.11206
 33 O    -0.97323   -0.05502    0.02759
 34 O     0.97323   -0.05502    0.02759
 35 O     0.00000   -0.05647   -0.48042
 36 O    -0.00000    0.00616   -0.00718
 37 Sn    0.00000   -0.01541   -0.00955
 38 Sn   -0.00000    0.00114   -0.00118
 39 O    -0.00232    0.01291   -0.00897
 40 O     0.00232    0.01291   -0.00897
 41 O    -0.00000    0.01336    0.02272
 42 O     0.00000   -0.00238   -0.01158
 43 Sn   -0.00000    0.01482    0.05219
 44 Sn    0.00000    0.01505   -0.18751
 45 O    -0.00734   -0.01279    0.01707
 46 O     0.00734   -0.01279    0.01707
 47 O     0.00000   -0.01061   -0.03559
 48 O     0.00000   -0.00255    1.41956
 49 Sn   -0.00000    0.01093   -2.39718
 50 Sn    0.00000   -0.00769    1.43760
 51 O    -2.40782    0.02280   -0.72746
 52 O     2.40782    0.02280   -0.72746
 53 O    -0.00000    0.00295    0.03131
 54 O     0.00000   -0.00354    0.35063
 55 Sn   -0.00000    0.02030    0.71823
 56 Sn   -0.00000    0.07745    0.12658
 57 O    -0.98918   -0.01643    0.07346
 58 O     0.98918   -0.01643    0.07346
 59 O    -0.00000    0.03393   -0.40125
 60 O     0.00000   -0.02866    0.00211
 61 Sn   -0.00000    0.00909   -0.00313
 62 Sn   -0.00000    0.00416   -0.00451
 63 O     0.01056   -0.00990   -0.01358
 64 O    -0.01056   -0.00990   -0.01358
 65 O     0.00000   -0.01900    0.01609
 66 O     0.00000   -0.00237   -0.00740
 67 Sn   -0.00000    0.00445    0.05934
 68 Sn   -0.00000    0.04816    0.04060
 69 O    -0.02640   -0.02632    0.03449
 70 O     0.02640   -0.02632    0.03449
 71 O    -0.00000    0.00763   -0.01962
 72 N    -0.00000    0.03035    0.02001
 73 N    -0.00000    0.02720    0.00378
 74 O     0.00000   -0.00452    0.00203

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    4.003103   26.227002    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.449999   27.182931    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.609280   24.149286    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:27:02  -3.89   +inf  -458.031638    3      1      
iter:   2  18:28:53  -4.69  -4.29  -458.028275    3      1      
iter:   3  18:30:43  -5.17  -4.29  -458.030236    3      1      
iter:   4  18:32:35  -5.30  -4.64  -458.030030    3      1      
iter:   5  18:34:27  -5.56  -4.79  -458.030127    2      1      
iter:   6  18:36:17  -5.99  -4.86  -458.030062    2      1      
iter:   7  18:38:08  -6.23  -5.16  -458.030008    2      1      
iter:   8  18:39:58  -6.81  -5.28  -458.029990    2      1      
iter:   9  18:41:46  -7.14  -5.36  -458.030059    2      1      
iter:  10  18:43:36  -7.55  -5.49  -458.030052    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896372, -49.099406, -0.355065) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.530834
Potential:     -744.021788
External:        +0.000000
XC:            -512.807840
Entropy (-ST):   -0.319550
Local:          +19.428517
--------------------------
Free energy:   -458.189827
Extrapolated:  -458.030052

Fermi level: -6.76654

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07969    0.21293
  0   319     -7.07913    0.21288
  0   320     -6.75081    0.10239
  0   321     -6.71149    0.08128

  1   318     -7.09713    0.42872
  1   319     -7.07933    0.42579
  1   320     -6.73207    0.18430
  1   321     -6.55876    0.04946



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41570
  1 Sn   -0.00000    0.00623   -2.42891
  2 Sn   -0.00000    0.01024    1.44715
  3 O    -2.38614   -0.00169   -0.71211
  4 O     2.38614   -0.00169   -0.71211
  5 O     0.00000   -0.00792    0.01680
  6 O     0.00000   -0.00346    0.34418
  7 Sn   -0.00000    0.00643    0.70070
  8 Sn   -0.00000    0.01625    0.35347
  9 O    -0.91602    0.05468    0.03176
 10 O     0.91602    0.05468    0.03176
 11 O     0.00000   -0.00323   -0.36605
 12 O    -0.00000    0.00858   -0.00556
 13 Sn   -0.00000    0.01276    0.00163
 14 Sn    0.00000   -0.00778   -0.01200
 15 O    -0.01391   -0.00221    0.00363
 16 O     0.01391   -0.00221    0.00363
 17 O    -0.00000    0.00620    0.00202
 18 O    -0.00000    0.00403   -0.00886
 19 Sn    0.00000   -0.01240    0.03137
 20 Ir    0.00000   -0.04345   -0.01677
 21 O     0.00941    0.00588   -0.00392
 22 O    -0.00941    0.00588   -0.00392
 23 O     0.00000   -0.00430   -0.01980
 24 O    -0.00000    0.00043    1.37976
 25 Sn    0.00000   -0.01725   -2.39058
 26 Sn    0.00000   -0.00240    1.39868
 27 O    -2.40850   -0.02105   -0.72952
 28 O     2.40850   -0.02105   -0.72952
 29 O    -0.00000    0.00418   -0.02095
 30 O    -0.00000    0.00681    0.40175
 31 Sn    0.00000   -0.02611    0.70583
 32 Sn    0.00000   -0.10646    0.11182
 33 O    -0.97320   -0.05500    0.02758
 34 O     0.97320   -0.05500    0.02758
 35 O     0.00000   -0.05645   -0.48036
 36 O    -0.00000    0.00614   -0.00707
 37 Sn    0.00000   -0.01546   -0.00957
 38 Sn   -0.00000    0.00116   -0.00102
 39 O    -0.00236    0.01295   -0.00896
 40 O     0.00236    0.01295   -0.00896
 41 O    -0.00000    0.01341    0.02286
 42 O     0.00000   -0.00240   -0.01113
 43 Sn   -0.00000    0.01492    0.05253
 44 Sn    0.00000    0.01486   -0.18738
 45 O    -0.00743   -0.01281    0.01761
 46 O     0.00743   -0.01281    0.01761
 47 O     0.00000   -0.01062   -0.03564
 48 O     0.00000   -0.00253    1.41964
 49 Sn   -0.00000    0.01098   -2.39706
 50 Sn    0.00000   -0.00774    1.43753
 51 O    -2.40809    0.02278   -0.72778
 52 O     2.40809    0.02278   -0.72778
 53 O    -0.00000    0.00297    0.03118
 54 O     0.00000   -0.00354    0.35065
 55 Sn   -0.00000    0.02030    0.71816
 56 Sn   -0.00000    0.07746    0.12632
 57 O    -0.98917   -0.01642    0.07346
 58 O     0.98917   -0.01642    0.07346
 59 O    -0.00000    0.03392   -0.40119
 60 O     0.00000   -0.02865    0.00221
 61 Sn   -0.00000    0.00912   -0.00313
 62 Sn   -0.00000    0.00416   -0.00436
 63 O     0.01054   -0.00992   -0.01354
 64 O    -0.01054   -0.00992   -0.01354
 65 O     0.00000   -0.01910    0.01616
 66 O     0.00000   -0.00238   -0.00706
 67 Sn   -0.00000    0.00441    0.05932
 68 Sn   -0.00000    0.04844    0.04075
 69 O    -0.02639   -0.02641    0.03480
 70 O     0.02639   -0.02641    0.03480
 71 O    -0.00000    0.00758   -0.01960
 72 N    -0.00000    0.02757   -0.01985
 73 N     0.00000   -0.02347   -0.02230
 74 O     0.00000   -0.00266    0.00172

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    4.002956   26.232618    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.457271   27.192507    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.608915   24.149274    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:09:15  -3.46   +inf  -458.031695    3      1      
iter:   2  19:11:06  -4.29  -4.13  -458.028136    3      1      
iter:   3  19:12:57  -4.80  -4.15  -458.030499    3      1      
iter:   4  19:14:48  -4.77  -4.38  -458.030292    3      1      
iter:   5  19:16:40  -5.33  -4.53  -458.030319    2      1      
iter:   6  19:18:32  -5.64  -4.58  -458.029969    2      1      
iter:   7  19:20:22  -5.75  -4.85  -458.029913    2      1      
iter:   8  19:22:13  -6.32  -4.98  -458.029937    2      1      
iter:   9  19:24:03  -6.75  -5.17  -458.030029    2      1      
iter:  10  19:25:52  -7.37  -5.33  -458.029960    2      1      
iter:  11  19:27:43  -7.63  -5.31  -458.030225    2      1      

Converged after 11 iterations.

Dipole moment: (-61.896369, -49.099517, -0.355680) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.564714
Potential:     -744.050336
External:        +0.000000
XC:            -512.814473
Entropy (-ST):   -0.319180
Local:          +19.429459
--------------------------
Free energy:   -458.189815
Extrapolated:  -458.030225

Fermi level: -6.76658

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08023    0.21297
  0   319     -7.07985    0.21294
  0   320     -6.75127    0.10262
  0   321     -6.71139    0.08120

  1   318     -7.09774    0.42881
  1   319     -7.07996    0.42590
  1   320     -6.73197    0.18415
  1   321     -6.55863    0.04938



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41624
  1 Sn   -0.00000    0.00630   -2.42890
  2 Sn   -0.00000    0.01028    1.44775
  3 O    -2.38575   -0.00170   -0.71197
  4 O     2.38575   -0.00170   -0.71197
  5 O     0.00000   -0.00792    0.01640
  6 O     0.00000   -0.00346    0.34412
  7 Sn   -0.00000    0.00642    0.70080
  8 Sn   -0.00000    0.01624    0.35343
  9 O    -0.91606    0.05473    0.03176
 10 O     0.91606    0.05473    0.03176
 11 O     0.00000   -0.00322   -0.36606
 12 O    -0.00000    0.00858   -0.00562
 13 Sn   -0.00000    0.01274    0.00183
 14 Sn    0.00000   -0.00784   -0.01214
 15 O    -0.01383   -0.00223    0.00364
 16 O     0.01383   -0.00223    0.00364
 17 O    -0.00000    0.00628    0.00175
 18 O    -0.00000    0.00410   -0.00914
 19 Sn    0.00000   -0.01241    0.03176
 20 Ir    0.00000   -0.04439   -0.01171
 21 O     0.00941    0.00581   -0.00456
 22 O    -0.00941    0.00581   -0.00456
 23 O     0.00000   -0.00429   -0.01984
 24 O    -0.00000    0.00040    1.38016
 25 Sn    0.00000   -0.01729   -2.39054
 26 Sn    0.00000   -0.00252    1.39914
 27 O    -2.40812   -0.02104   -0.72940
 28 O     2.40812   -0.02104   -0.72940
 29 O    -0.00000    0.00421   -0.02113
 30 O    -0.00000    0.00679    0.40167
 31 Sn    0.00000   -0.02611    0.70594
 32 Sn    0.00000   -0.10645    0.11186
 33 O    -0.97325   -0.05502    0.02757
 34 O     0.97325   -0.05502    0.02757
 35 O     0.00000   -0.05647   -0.48037
 36 O    -0.00000    0.00615   -0.00710
 37 Sn    0.00000   -0.01549   -0.00955
 38 Sn   -0.00000    0.00117   -0.00104
 39 O    -0.00230    0.01300   -0.00894
 40 O     0.00230    0.01300   -0.00894
 41 O    -0.00000    0.01334    0.02291
 42 O     0.00000   -0.00244   -0.01098
 43 Sn   -0.00000    0.01490    0.05297
 44 Sn    0.00000    0.01494   -0.18726
 45 O    -0.00780   -0.01327    0.01765
 46 O     0.00780   -0.01327    0.01765
 47 O     0.00000   -0.01046   -0.03543
 48 O     0.00000   -0.00250    1.41994
 49 Sn   -0.00000    0.01096   -2.39712
 50 Sn    0.00000   -0.00766    1.43792
 51 O    -2.40769    0.02279   -0.72759
 52 O     2.40769    0.02279   -0.72759
 53 O    -0.00000    0.00294    0.03112
 54 O     0.00000   -0.00353    0.35055
 55 Sn   -0.00000    0.02031    0.71823
 56 Sn   -0.00000    0.07746    0.12641
 57 O    -0.98919   -0.01644    0.07346
 58 O     0.98919   -0.01644    0.07346
 59 O    -0.00000    0.03392   -0.40120
 60 O     0.00000   -0.02866    0.00213
 61 Sn   -0.00000    0.00919   -0.00310
 62 Sn   -0.00000    0.00422   -0.00439
 63 O     0.01055   -0.00996   -0.01353
 64 O    -0.01055   -0.00996   -0.01353
 65 O     0.00000   -0.01913    0.01605
 66 O     0.00000   -0.00241   -0.00708
 67 Sn   -0.00000    0.00444    0.05959
 68 Sn   -0.00000    0.04886    0.04130
 69 O    -0.02645   -0.02648    0.03514
 70 O     0.02645   -0.02648    0.03514
 71 O    -0.00000    0.00742   -0.01945
 72 N    -0.00000    0.04488   -0.08849
 73 N    -0.00000    0.01044    0.04669
 74 O    -0.00000    0.00030    0.00224

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    4.004340   26.231057    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.458119   27.190168    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.608837   24.149375    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:53:47  -4.65   +inf  -458.024688    3      1      
iter:   2  19:55:38  -5.31  -3.92  -458.036899    3      1      
iter:   3  19:57:28  -5.73  -3.89  -458.029741    3      1      
iter:   4  19:59:18  -5.90  -4.56  -458.029725    3      1      
iter:   5  20:01:08  -6.34  -4.82  -458.030371    2      1      
iter:   6  20:02:58  -6.88  -4.98  -458.030011    2      1      
iter:   7  20:04:49  -7.01  -5.21  -458.030163    2      1      
iter:   8  20:06:41  -7.40  -5.30  -458.030046    2      1      

Converged after 8 iterations.

Dipole moment: (-61.896345, -49.099486, -0.356636) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.644332
Potential:     -744.115111
External:        +0.000000
XC:            -512.829369
Entropy (-ST):   -0.319684
Local:          +19.429945
--------------------------
Free energy:   -458.189889
Extrapolated:  -458.030046

Fermi level: -6.76771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08061    0.21291
  0   319     -7.08027    0.21287
  0   320     -6.75203    0.10242
  0   321     -6.71271    0.08130

  1   318     -7.09817    0.42870
  1   319     -7.08035    0.42576
  1   320     -6.73329    0.18435
  1   321     -6.55994    0.04946



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41604
  1 Sn   -0.00000    0.00635   -2.42873
  2 Sn   -0.00000    0.01028    1.44793
  3 O    -2.38584   -0.00170   -0.71158
  4 O     2.38584   -0.00170   -0.71158
  5 O     0.00000   -0.00793    0.01668
  6 O     0.00000   -0.00346    0.34414
  7 Sn   -0.00000    0.00642    0.70078
  8 Sn   -0.00000    0.01624    0.35364
  9 O    -0.91601    0.05475    0.03165
 10 O     0.91601    0.05475    0.03165
 11 O     0.00000   -0.00322   -0.36632
 12 O    -0.00000    0.00857   -0.00568
 13 Sn   -0.00000    0.01266    0.00175
 14 Sn    0.00000   -0.00782   -0.01202
 15 O    -0.01383   -0.00222    0.00336
 16 O     0.01383   -0.00222    0.00336
 17 O    -0.00000    0.00628    0.00181
 18 O    -0.00000    0.00407   -0.00930
 19 Sn    0.00000   -0.01222    0.03070
 20 Ir    0.00000   -0.04424   -0.01359
 21 O     0.00972    0.00548   -0.00494
 22 O    -0.00972    0.00548   -0.00494
 23 O     0.00000   -0.00452   -0.02087
 24 O    -0.00000    0.00041    1.37991
 25 Sn    0.00000   -0.01733   -2.39036
 26 Sn    0.00000   -0.00254    1.39930
 27 O    -2.40821   -0.02104   -0.72902
 28 O     2.40821   -0.02104   -0.72902
 29 O    -0.00000    0.00422   -0.02080
 30 O    -0.00000    0.00678    0.40168
 31 Sn    0.00000   -0.02611    0.70593
 32 Sn    0.00000   -0.10642    0.11202
 33 O    -0.97320   -0.05504    0.02746
 34 O     0.97320   -0.05504    0.02746
 35 O     0.00000   -0.05647   -0.48061
 36 O    -0.00000    0.00616   -0.00733
 37 Sn    0.00000   -0.01538   -0.00957
 38 Sn   -0.00000    0.00113   -0.00115
 39 O    -0.00227    0.01296   -0.00923
 40 O     0.00227    0.01296   -0.00923
 41 O    -0.00000    0.01335    0.02263
 42 O     0.00000   -0.00235   -0.01192
 43 Sn   -0.00000    0.01467    0.05176
 44 Sn    0.00000    0.01505   -0.18921
 45 O    -0.00786   -0.01338    0.01743
 46 O     0.00786   -0.01338    0.01743
 47 O     0.00000   -0.01067   -0.03713
 48 O     0.00000   -0.00252    1.41970
 49 Sn   -0.00000    0.01094   -2.39693
 50 Sn    0.00000   -0.00765    1.43808
 51 O    -2.40778    0.02279   -0.72719
 52 O     2.40778    0.02279   -0.72719
 53 O    -0.00000    0.00294    0.03147
 54 O     0.00000   -0.00352    0.35057
 55 Sn   -0.00000    0.02031    0.71826
 56 Sn   -0.00000    0.07743    0.12658
 57 O    -0.98913   -0.01644    0.07336
 58 O     0.98913   -0.01644    0.07336
 59 O    -0.00000    0.03392   -0.40144
 60 O     0.00000   -0.02867    0.00192
 61 Sn   -0.00000    0.00919   -0.00304
 62 Sn   -0.00000    0.00423   -0.00440
 63 O     0.01063   -0.00992   -0.01381
 64 O    -0.01063   -0.00992   -0.01381
 65 O     0.00000   -0.01912    0.01583
 66 O     0.00000   -0.00248   -0.00769
 67 Sn   -0.00000    0.00451    0.05799
 68 Sn   -0.00000    0.04879    0.03912
 69 O    -0.02641   -0.02625    0.03367
 70 O     0.02641   -0.02625    0.03367
 71 O    -0.00000    0.00785   -0.02071
 72 N    -0.00000    0.06786   -0.11835
 73 N     0.00000   -0.01398    0.11610
 74 O    -0.00000    0.00026   -0.00216

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    4.004899   26.231888    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.460003   27.191814    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.608549   24.149431    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:38:19  -4.85   +inf  -458.031877    3      1      
iter:   2  20:40:09  -5.66  -4.43  -458.028659    3      1      
iter:   3  20:41:59  -6.16  -4.41  -458.030526    3      1      
iter:   4  20:43:50  -6.49  -4.84  -458.030286    2      1      
iter:   5  20:45:42  -6.59  -5.16  -458.030171    2      1      
iter:   6  20:47:33  -6.70  -5.28  -458.030067    2      1      
iter:   7  20:49:24  -7.18  -5.27  -458.030212    2      1      
iter:   8  20:51:16  -7.72  -5.76  -458.030187    2      1      

Converged after 8 iterations.

Dipole moment: (-61.896350, -49.099438, -0.355369) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.606603
Potential:     -744.081861
External:        +0.000000
XC:            -512.824536
Entropy (-ST):   -0.319599
Local:          +19.429406
--------------------------
Free energy:   -458.189986
Extrapolated:  -458.030187

Fermi level: -6.76677

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07987    0.21292
  0   319     -7.07936    0.21288
  0   320     -6.75105    0.10240
  0   321     -6.71175    0.08129

  1   318     -7.09733    0.42872
  1   319     -7.07953    0.42578
  1   320     -6.73233    0.18433
  1   321     -6.55898    0.04945



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41583
  1 Sn   -0.00000    0.00637   -2.42877
  2 Sn   -0.00000    0.01025    1.44748
  3 O    -2.38598   -0.00173   -0.71191
  4 O     2.38598   -0.00173   -0.71191
  5 O     0.00000   -0.00793    0.01680
  6 O     0.00000   -0.00347    0.34419
  7 Sn   -0.00000    0.00642    0.70075
  8 Sn   -0.00000    0.01624    0.35356
  9 O    -0.91603    0.05470    0.03177
 10 O     0.91603    0.05470    0.03177
 11 O     0.00000   -0.00321   -0.36604
 12 O    -0.00000    0.00857   -0.00546
 13 Sn   -0.00000    0.01266    0.00178
 14 Sn    0.00000   -0.00786   -0.01209
 15 O    -0.01387   -0.00220    0.00361
 16 O     0.01387   -0.00220    0.00361
 17 O    -0.00000    0.00633    0.00201
 18 O    -0.00000    0.00416   -0.00915
 19 Sn    0.00000   -0.01233    0.03143
 20 Ir    0.00000   -0.04419   -0.01047
 21 O     0.01006    0.00546   -0.00490
 22 O    -0.01006    0.00546   -0.00490
 23 O     0.00000   -0.00401   -0.01927
 24 O    -0.00000    0.00046    1.37974
 25 Sn    0.00000   -0.01734   -2.39046
 26 Sn    0.00000   -0.00245    1.39898
 27 O    -2.40835   -0.02102   -0.72932
 28 O     2.40835   -0.02102   -0.72932
 29 O    -0.00000    0.00421   -0.02092
 30 O    -0.00000    0.00681    0.40174
 31 Sn    0.00000   -0.02612    0.70588
 32 Sn    0.00000   -0.10644    0.11192
 33 O    -0.97322   -0.05500    0.02760
 34 O     0.97322   -0.05500    0.02760
 35 O     0.00000   -0.05646   -0.48035
 36 O    -0.00000    0.00614   -0.00707
 37 Sn    0.00000   -0.01541   -0.00966
 38 Sn   -0.00000    0.00118   -0.00123
 39 O    -0.00231    0.01296   -0.00895
 40 O     0.00231    0.01296   -0.00895
 41 O    -0.00000    0.01332    0.02288
 42 O     0.00000   -0.00243   -0.01155
 43 Sn   -0.00000    0.01462    0.05331
 44 Sn    0.00000    0.01488   -0.18708
 45 O    -0.00813   -0.01361    0.01881
 46 O     0.00813   -0.01361    0.01881
 47 O     0.00000   -0.01098   -0.03533
 48 O     0.00000   -0.00255    1.41952
 49 Sn   -0.00000    0.01093   -2.39688
 50 Sn    0.00000   -0.00772    1.43781
 51 O    -2.40792    0.02280   -0.72758
 52 O     2.40792    0.02280   -0.72758
 53 O    -0.00000    0.00295    0.03125
 54 O     0.00000   -0.00355    0.35062
 55 Sn   -0.00000    0.02031    0.71821
 56 Sn   -0.00000    0.07745    0.12646
 57 O    -0.98918   -0.01643    0.07347
 58 O     0.98918   -0.01643    0.07347
 59 O    -0.00000    0.03391   -0.40119
 60 O     0.00000   -0.02866    0.00215
 61 Sn   -0.00000    0.00924   -0.00314
 62 Sn   -0.00000    0.00423   -0.00440
 63 O     0.01057   -0.00995   -0.01356
 64 O    -0.01057   -0.00995   -0.01356
 65 O     0.00000   -0.01919    0.01595
 66 O     0.00000   -0.00249   -0.00744
 67 Sn   -0.00000    0.00464    0.05891
 68 Sn   -0.00000    0.04908    0.04048
 69 O    -0.02640   -0.02654    0.03452
 70 O     0.02640   -0.02654    0.03452
 71 O    -0.00000    0.00768   -0.01939
 72 N    -0.00000    0.05865   -0.13336
 73 N     0.00000   -0.01141    0.09579
 74 O    -0.00000    0.00388   -0.00114

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    4.004935   26.232032    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.460379   27.192426    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.608279   24.149561    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:20:31  -5.82   +inf  -458.029539    3      1      
iter:   2  21:22:23  -6.51  -4.61  -458.031281    3      1      
iter:   3  21:24:14  -7.02  -4.62  -458.030276    2      1      
iter:   4  21:26:04  -7.06  -5.00  -458.030328    2      1      
iter:   5  21:27:56  -7.20  -5.21  -458.030233    2      1      
iter:   6  21:29:47  -7.22  -5.51  -458.030206    2      1      
iter:   7  21:31:38  -7.83  -5.42  -458.030278    2      1      

Converged after 7 iterations.

Dipole moment: (-61.896347, -49.099538, -0.354852) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.551036
Potential:     -744.036720
External:        +0.000000
XC:            -512.813856
Entropy (-ST):   -0.319495
Local:          +19.429008
--------------------------
Free energy:   -458.190026
Extrapolated:  -458.030278

Fermi level: -6.76628

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07955    0.21294
  0   319     -7.07905    0.21289
  0   320     -6.75066    0.10245
  0   321     -6.71121    0.08127

  1   318     -7.09702    0.42875
  1   319     -7.07922    0.42582
  1   320     -6.73180    0.18428
  1   321     -6.55846    0.04943



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41571
  1 Sn   -0.00000    0.00628   -2.42885
  2 Sn   -0.00000    0.01025    1.44740
  3 O    -2.38590   -0.00170   -0.71198
  4 O     2.38590   -0.00170   -0.71198
  5 O     0.00000   -0.00792    0.01670
  6 O     0.00000   -0.00346    0.34411
  7 Sn   -0.00000    0.00642    0.70079
  8 Sn   -0.00000    0.01624    0.35357
  9 O    -0.91603    0.05471    0.03166
 10 O     0.91603    0.05471    0.03166
 11 O     0.00000   -0.00321   -0.36619
 12 O    -0.00000    0.00857   -0.00563
 13 Sn   -0.00000    0.01260    0.00186
 14 Sn    0.00000   -0.00789   -0.01208
 15 O    -0.01385   -0.00218    0.00346
 16 O     0.01385   -0.00218    0.00346
 17 O    -0.00000    0.00640    0.00194
 18 O    -0.00000    0.00423   -0.00927
 19 Sn    0.00000   -0.01237    0.03180
 20 Ir    0.00000   -0.04500   -0.00435
 21 O     0.01020    0.00529   -0.00495
 22 O    -0.01020    0.00529   -0.00495
 23 O     0.00000   -0.00385   -0.01890
 24 O    -0.00000    0.00043    1.37970
 25 Sn    0.00000   -0.01727   -2.39052
 26 Sn    0.00000   -0.00244    1.39889
 27 O    -2.40827   -0.02105   -0.72940
 28 O     2.40827   -0.02105   -0.72940
 29 O    -0.00000    0.00420   -0.02099
 30 O    -0.00000    0.00680    0.40167
 31 Sn    0.00000   -0.02612    0.70591
 32 Sn    0.00000   -0.10644    0.11196
 33 O    -0.97322   -0.05501    0.02749
 34 O     0.97322   -0.05501    0.02749
 35 O     0.00000   -0.05647   -0.48049
 36 O    -0.00000    0.00613   -0.00724
 37 Sn    0.00000   -0.01539   -0.00964
 38 Sn   -0.00000    0.00123   -0.00126
 39 O    -0.00230    0.01295   -0.00908
 40 O     0.00230    0.01295   -0.00908
 41 O    -0.00000    0.01327    0.02276
 42 O     0.00000   -0.00248   -0.01158
 43 Sn   -0.00000    0.01461    0.05357
 44 Sn    0.00000    0.01507   -0.18613
 45 O    -0.00833   -0.01371    0.01943
 46 O     0.00833   -0.01371    0.01943
 47 O     0.00000   -0.01104   -0.03483
 48 O     0.00000   -0.00252    1.41951
 49 Sn   -0.00000    0.01096   -2.39702
 50 Sn    0.00000   -0.00772    1.43772
 51 O    -2.40786    0.02279   -0.72764
 52 O     2.40786    0.02279   -0.72764
 53 O    -0.00000    0.00296    0.03119
 54 O     0.00000   -0.00354    0.35056
 55 Sn   -0.00000    0.02032    0.71823
 56 Sn   -0.00000    0.07746    0.12652
 57 O    -0.98917   -0.01643    0.07335
 58 O     0.98917   -0.01643    0.07335
 59 O    -0.00000    0.03391   -0.40133
 60 O     0.00000   -0.02866    0.00195
 61 Sn   -0.00000    0.00929   -0.00302
 62 Sn   -0.00000    0.00421   -0.00438
 63 O     0.01058   -0.00997   -0.01368
 64 O    -0.01058   -0.00997   -0.01368
 65 O     0.00000   -0.01923    0.01567
 66 O     0.00000   -0.00250   -0.00756
 67 Sn   -0.00000    0.00469    0.05957
 68 Sn   -0.00000    0.04938    0.04161
 69 O    -0.02650   -0.02668    0.03492
 70 O     0.02650   -0.02668    0.03492
 71 O    -0.00000    0.00756   -0.01896
 72 N    -0.00000    0.05296   -0.10028
 73 N    -0.00000    0.01545    0.07458
 74 O    -0.00000    0.00463   -0.00531

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    4.004780   26.232600    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.460412   27.193059    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.607985   24.149662    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:05:05  -5.74   +inf  -458.028564    3      1      
iter:   2  22:06:57  -6.32  -4.48  -458.032127    3      1      
iter:   3  22:08:47  -6.76  -4.43  -458.030076    3      1      
iter:   4  22:10:39  -7.06  -5.18  -458.030218    2      1      
iter:   5  22:12:31  -7.63  -5.54  -458.030248    2      1      

Converged after 5 iterations.

Dipole moment: (-61.896352, -49.099329, -0.356212) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.562055
Potential:     -744.047795
External:        +0.000000
XC:            -512.814615
Entropy (-ST):   -0.319511
Local:          +19.429862
--------------------------
Free energy:   -458.190004
Extrapolated:  -458.030248

Fermi level: -6.76730

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08056    0.21294
  0   319     -7.08005    0.21289
  0   320     -6.75172    0.10247
  0   321     -6.71222    0.08126

  1   318     -7.09803    0.42875
  1   319     -7.08022    0.42581
  1   320     -6.73281    0.18428
  1   321     -6.55948    0.04944



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41593
  1 Sn   -0.00000    0.00629   -2.42866
  2 Sn   -0.00000    0.01025    1.44792
  3 O    -2.38579   -0.00171   -0.71172
  4 O     2.38579   -0.00171   -0.71172
  5 O     0.00000   -0.00792    0.01659
  6 O     0.00000   -0.00346    0.34396
  7 Sn   -0.00000    0.00642    0.70092
  8 Sn   -0.00000    0.01623    0.35369
  9 O    -0.91603    0.05471    0.03157
 10 O     0.91603    0.05471    0.03157
 11 O     0.00000   -0.00320   -0.36637
 12 O    -0.00000    0.00856   -0.00574
 13 Sn   -0.00000    0.01261    0.00206
 14 Sn    0.00000   -0.00793   -0.01195
 15 O    -0.01384   -0.00218    0.00332
 16 O     0.01384   -0.00218    0.00332
 17 O    -0.00000    0.00644    0.00219
 18 O    -0.00000    0.00427   -0.00939
 19 Sn    0.00000   -0.01236    0.03148
 20 Ir    0.00000   -0.04604   -0.00250
 21 O     0.01021    0.00530   -0.00594
 22 O    -0.01021    0.00530   -0.00594
 23 O     0.00000   -0.00407   -0.01984
 24 O    -0.00000    0.00045    1.37990
 25 Sn    0.00000   -0.01728   -2.39033
 26 Sn    0.00000   -0.00244    1.39942
 27 O    -2.40816   -0.02104   -0.72913
 28 O     2.40816   -0.02104   -0.72913
 29 O    -0.00000    0.00420   -0.02111
 30 O    -0.00000    0.00680    0.40152
 31 Sn    0.00000   -0.02612    0.70603
 32 Sn    0.00000   -0.10643    0.11205
 33 O    -0.97323   -0.05501    0.02740
 34 O     0.97323   -0.05501    0.02740
 35 O     0.00000   -0.05648   -0.48067
 36 O    -0.00000    0.00613   -0.00737
 37 Sn    0.00000   -0.01538   -0.00961
 38 Sn   -0.00000    0.00121   -0.00112
 39 O    -0.00230    0.01297   -0.00922
 40 O     0.00230    0.01297   -0.00922
 41 O    -0.00000    0.01323    0.02272
 42 O     0.00000   -0.00248   -0.01171
 43 Sn   -0.00000    0.01455    0.05302
 44 Sn    0.00000    0.01541   -0.18743
 45 O    -0.00846   -0.01412    0.01896
 46 O     0.00846   -0.01412    0.01896
 47 O     0.00000   -0.01089   -0.03583
 48 O     0.00000   -0.00254    1.41972
 49 Sn   -0.00000    0.01096   -2.39681
 50 Sn    0.00000   -0.00772    1.43826
 51 O    -2.40774    0.02280   -0.72738
 52 O     2.40774    0.02280   -0.72738
 53 O    -0.00000    0.00295    0.03105
 54 O     0.00000   -0.00354    0.35041
 55 Sn   -0.00000    0.02032    0.71838
 56 Sn   -0.00000    0.07745    0.12660
 57 O    -0.98918   -0.01644    0.07327
 58 O     0.98918   -0.01644    0.07327
 59 O    -0.00000    0.03392   -0.40152
 60 O     0.00000   -0.02866    0.00179
 61 Sn   -0.00000    0.00932   -0.00301
 62 Sn   -0.00000    0.00427   -0.00424
 63 O     0.01057   -0.00998   -0.01382
 64 O    -0.01057   -0.00998   -0.01382
 65 O     0.00000   -0.01924    0.01552
 66 O     0.00000   -0.00255   -0.00767
 67 Sn   -0.00000    0.00476    0.05908
 68 Sn   -0.00000    0.04946    0.04071
 69 O    -0.02636   -0.02657    0.03425
 70 O     0.02636   -0.02657    0.03425
 71 O    -0.00000    0.00763   -0.01979
 72 N    -0.00000    0.06112   -0.10766
 73 N    -0.00000    0.02581    0.06524
 74 O    -0.00000    0.00335   -0.00828

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    4.003659   26.232933    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.457867   27.192677    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.607796   24.149606    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:47:27  -4.80   +inf  -458.028793    2      1      
iter:   2  22:49:17  -5.63  -4.50  -458.031577    3      1      
iter:   3  22:51:07  -6.15  -4.48  -458.030070    3      1      
iter:   4  22:53:00  -6.15  -5.06  -458.029976    2      1      
iter:   5  22:54:49  -6.64  -5.19  -458.030027    2      1      
iter:   6  22:56:41  -6.95  -5.29  -458.030040    2      1      
iter:   7  22:58:32  -7.11  -5.53  -458.030076    2      1      
iter:   8  23:00:22  -7.83  -5.66  -458.030072    2      1      

Converged after 8 iterations.

Dipole moment: (-61.896356, -49.099468, -0.355672) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.538149
Potential:     -744.026531
External:        +0.000000
XC:            -512.811704
Entropy (-ST):   -0.319536
Local:          +19.429781
--------------------------
Free energy:   -458.189840
Extrapolated:  -458.030072

Fermi level: -6.76696

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.08019    0.21293
  0   319     -7.07968    0.21289
  0   320     -6.75134    0.10245
  0   321     -6.71190    0.08127

  1   318     -7.09765    0.42874
  1   319     -7.07984    0.42581
  1   320     -6.73249    0.18429
  1   321     -6.55915    0.04944



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41574
  1 Sn   -0.00000    0.00627   -2.42886
  2 Sn   -0.00000    0.01025    1.44748
  3 O    -2.38583   -0.00170   -0.71187
  4 O     2.38583   -0.00170   -0.71187
  5 O     0.00000   -0.00792    0.01670
  6 O     0.00000   -0.00346    0.34409
  7 Sn   -0.00000    0.00642    0.70083
  8 Sn   -0.00000    0.01623    0.35361
  9 O    -0.91603    0.05471    0.03165
 10 O     0.91603    0.05471    0.03165
 11 O     0.00000   -0.00320   -0.36624
 12 O    -0.00000    0.00856   -0.00563
 13 Sn   -0.00000    0.01255    0.00194
 14 Sn    0.00000   -0.00794   -0.01201
 15 O    -0.01385   -0.00218    0.00343
 16 O     0.01385   -0.00218    0.00343
 17 O    -0.00000    0.00653    0.00201
 18 O    -0.00000    0.00433   -0.00926
 19 Sn    0.00000   -0.01242    0.03169
 20 Ir    0.00000   -0.04622   -0.00285
 21 O     0.01059    0.00484   -0.00580
 22 O    -0.01059    0.00484   -0.00580
 23 O     0.00000   -0.00389   -0.01941
 24 O    -0.00000    0.00044    1.37973
 25 Sn    0.00000   -0.01727   -2.39053
 26 Sn    0.00000   -0.00244    1.39897
 27 O    -2.40820   -0.02104   -0.72929
 28 O     2.40820   -0.02104   -0.72929
 29 O    -0.00000    0.00420   -0.02100
 30 O    -0.00000    0.00680    0.40165
 31 Sn    0.00000   -0.02612    0.70595
 32 Sn    0.00000   -0.10644    0.11197
 33 O    -0.97323   -0.05501    0.02749
 34 O     0.97323   -0.05501    0.02749
 35 O     0.00000   -0.05648   -0.48053
 36 O    -0.00000    0.00614   -0.00724
 37 Sn    0.00000   -0.01541   -0.00964
 38 Sn   -0.00000    0.00123   -0.00123
 39 O    -0.00230    0.01298   -0.00908
 40 O     0.00230    0.01298   -0.00908
 41 O    -0.00000    0.01320    0.02284
 42 O     0.00000   -0.00252   -0.01158
 43 Sn   -0.00000    0.01457    0.05333
 44 Sn    0.00000    0.01562   -0.18662
 45 O    -0.00866   -0.01412    0.01927
 46 O     0.00866   -0.01412    0.01927
 47 O     0.00000   -0.01092   -0.03519
 48 O     0.00000   -0.00253    1.41956
 49 Sn   -0.00000    0.01096   -2.39701
 50 Sn    0.00000   -0.00772    1.43781
 51 O    -2.40778    0.02279   -0.72753
 52 O     2.40778    0.02279   -0.72753
 53 O    -0.00000    0.00295    0.03116
 54 O     0.00000   -0.00354    0.35054
 55 Sn   -0.00000    0.02032    0.71829
 56 Sn   -0.00000    0.07746    0.12655
 57 O    -0.98917   -0.01644    0.07335
 58 O     0.98917   -0.01644    0.07335
 59 O    -0.00000    0.03391   -0.40139
 60 O     0.00000   -0.02868    0.00191
 61 Sn   -0.00000    0.00939   -0.00301
 62 Sn   -0.00000    0.00426   -0.00427
 63 O     0.01057   -0.00999   -0.01370
 64 O    -0.01057   -0.00999   -0.01370
 65 O     0.00000   -0.01928    0.01559
 66 O     0.00000   -0.00255   -0.00757
 67 Sn   -0.00000    0.00479    0.05979
 68 Sn   -0.00000    0.04972    0.04149
 69 O    -0.02646   -0.02673    0.03475
 70 O     0.02646   -0.02673    0.03475
 71 O    -0.00000    0.00748   -0.01923
 72 N    -0.00000    0.06492   -0.09348
 73 N    -0.00000    0.03255    0.06605
 74 O    -0.00000    0.00830   -0.00943

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    4.000407   26.231590    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.446442   27.187241    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.607549   24.149375    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:25:01  -3.48   +inf  -458.029104    3      1      
iter:   2  23:26:51  -4.31  -4.23  -458.031028    2      1      
iter:   3  23:28:41  -4.79  -4.25  -458.029595    3      1      
iter:   4  23:30:34  -4.86  -4.38  -458.029596    3      1      
iter:   5  23:32:25  -5.13  -4.52  -458.029471    3      1      
iter:   6  23:34:16  -5.52  -4.54  -458.029794    2      1      
iter:   7  23:36:07  -5.80  -4.93  -458.029873    2      1      
iter:   8  23:37:57  -6.32  -4.99  -458.029947    2      1      
iter:   9  23:39:47  -6.66  -5.08  -458.029829    2      1      
iter:  10  23:41:37  -7.17  -5.24  -458.029820    2      1      
iter:  11  23:43:27  -7.41  -5.38  -458.029732    2      1      

Converged after 11 iterations.

Dipole moment: (-61.896347, -49.099476, -0.355470) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.491864
Potential:     -743.990638
External:        +0.000000
XC:            -512.800289
Entropy (-ST):   -0.319689
Local:          +19.429176
--------------------------
Free energy:   -458.189576
Extrapolated:  -458.029732

Fermi level: -6.76689

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07984    0.21291
  0   319     -7.07933    0.21286
  0   320     -6.75115    0.10239
  0   321     -6.71188    0.08130

  1   318     -7.09731    0.42870
  1   319     -7.07950    0.42576
  1   320     -6.73248    0.18437
  1   321     -6.55914    0.04947



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41589
  1 Sn   -0.00000    0.00627   -2.42860
  2 Sn   -0.00000    0.01025    1.44800
  3 O    -2.38592   -0.00170   -0.71155
  4 O     2.38592   -0.00170   -0.71155
  5 O     0.00000   -0.00792    0.01686
  6 O     0.00000   -0.00346    0.34415
  7 Sn   -0.00000    0.00641    0.70078
  8 Sn   -0.00000    0.01623    0.35360
  9 O    -0.91600    0.05472    0.03170
 10 O     0.91600    0.05472    0.03170
 11 O     0.00000   -0.00319   -0.36616
 12 O    -0.00000    0.00856   -0.00554
 13 Sn   -0.00000    0.01257    0.00181
 14 Sn    0.00000   -0.00799   -0.01204
 15 O    -0.01384   -0.00211    0.00338
 16 O     0.01384   -0.00211    0.00338
 17 O    -0.00000    0.00661    0.00206
 18 O    -0.00000    0.00438   -0.00919
 19 Sn    0.00000   -0.01236    0.03102
 20 Ir    0.00000   -0.04674   -0.01461
 21 O     0.01065    0.00493   -0.00632
 22 O    -0.01065    0.00493   -0.00632
 23 O     0.00000   -0.00386   -0.01999
 24 O    -0.00000    0.00044    1.37989
 25 Sn    0.00000   -0.01727   -2.39027
 26 Sn    0.00000   -0.00243    1.39950
 27 O    -2.40829   -0.02105   -0.72896
 28 O     2.40829   -0.02105   -0.72896
 29 O    -0.00000    0.00419   -0.02085
 30 O    -0.00000    0.00680    0.40170
 31 Sn    0.00000   -0.02612    0.70589
 32 Sn    0.00000   -0.10643    0.11193
 33 O    -0.97319   -0.05501    0.02754
 34 O     0.97319   -0.05501    0.02754
 35 O     0.00000   -0.05649   -0.48048
 36 O    -0.00000    0.00610   -0.00713
 37 Sn    0.00000   -0.01546   -0.00989
 38 Sn   -0.00000    0.00125   -0.00134
 39 O    -0.00229    0.01292   -0.00912
 40 O     0.00229    0.01292   -0.00912
 41 O    -0.00000    0.01313    0.02294
 42 O     0.00000   -0.00256   -0.01189
 43 Sn   -0.00000    0.01438    0.05283
 44 Sn    0.00000    0.01590   -0.18836
 45 O    -0.00897   -0.01460    0.01939
 46 O     0.00897   -0.01460    0.01939
 47 O     0.00000   -0.01154   -0.03648
 48 O     0.00000   -0.00253    1.41973
 49 Sn   -0.00000    0.01096   -2.39675
 50 Sn    0.00000   -0.00772    1.43834
 51 O    -2.40787    0.02279   -0.72720
 52 O     2.40787    0.02279   -0.72720
 53 O    -0.00000    0.00296    0.03131
 54 O     0.00000   -0.00354    0.35060
 55 Sn   -0.00000    0.02033    0.71825
 56 Sn   -0.00000    0.07746    0.12651
 57 O    -0.98915   -0.01644    0.07340
 58 O     0.98915   -0.01644    0.07340
 59 O    -0.00000    0.03392   -0.40134
 60 O     0.00000   -0.02866    0.00198
 61 Sn   -0.00000    0.00944   -0.00319
 62 Sn   -0.00000    0.00430   -0.00432
 63 O     0.01061   -0.01001   -0.01378
 64 O    -0.01061   -0.01001   -0.01378
 65 O     0.00000   -0.01926    0.01561
 66 O     0.00000   -0.00257   -0.00784
 67 Sn   -0.00000    0.00494    0.05812
 68 Sn   -0.00000    0.04972    0.03942
 69 O    -0.02639   -0.02663    0.03358
 70 O     0.02639   -0.02663    0.03358
 71 O    -0.00000    0.00798   -0.02035
 72 N    -0.00000    0.02799   -0.02436
 73 N    -0.00000    0.00493   -0.03417
 74 O    -0.00000    0.01117    0.00087

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.997209   26.229244    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.432837   27.179020    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.607387   24.149245    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:04:56  -3.28   +inf  -458.032874    3      1      
iter:   2  00:06:49  -4.09  -3.99  -458.025466    3      1      
iter:   3  00:08:40  -4.57  -3.96  -458.029872    3      1      
iter:   4  00:10:29  -4.70  -4.34  -458.028134    3      1      
iter:   5  00:12:22  -4.88  -4.42  -458.028403    3      1      
iter:   6  00:14:13  -5.37  -4.54  -458.029041    2      1      
iter:   7  00:16:03  -5.66  -4.93  -458.029253    2      1      
iter:   8  00:17:55  -6.20  -5.02  -458.029285    2      1      
iter:   9  00:19:46  -6.52  -5.01  -458.028969    2      1      
iter:  10  00:21:35  -6.94  -5.23  -458.029181    2      1      
iter:  11  00:23:25  -7.26  -5.46  -458.029095    2      1      
iter:  12  00:25:16  -7.73  -5.57  -458.029146    2      1      

Converged after 12 iterations.

Dipole moment: (-61.896358, -49.099437, -0.355600) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.471533
Potential:     -743.973675
External:        +0.000000
XC:            -512.796425
Entropy (-ST):   -0.319523
Local:          +19.429183
--------------------------
Free energy:   -458.188908
Extrapolated:  -458.029146

Fermi level: -6.76675

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07998    0.21293
  0   319     -7.07947    0.21289
  0   320     -6.75120    0.10249
  0   321     -6.71167    0.08126

  1   318     -7.09744    0.42874
  1   319     -7.07963    0.42581
  1   320     -6.73227    0.18428
  1   321     -6.55894    0.04944



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41607
  1 Sn   -0.00000    0.00627   -2.42846
  2 Sn   -0.00000    0.01025    1.44834
  3 O    -2.38579   -0.00170   -0.71149
  4 O     2.38579   -0.00170   -0.71149
  5 O     0.00000   -0.00792    0.01681
  6 O     0.00000   -0.00346    0.34409
  7 Sn   -0.00000    0.00642    0.70087
  8 Sn   -0.00000    0.01622    0.35365
  9 O    -0.91603    0.05471    0.03169
 10 O     0.91603    0.05471    0.03169
 11 O     0.00000   -0.00319   -0.36619
 12 O    -0.00000    0.00857   -0.00561
 13 Sn   -0.00000    0.01262    0.00189
 14 Sn    0.00000   -0.00800   -0.01219
 15 O    -0.01384   -0.00214    0.00342
 16 O     0.01384   -0.00214    0.00342
 17 O    -0.00000    0.00663    0.00174
 18 O    -0.00000    0.00442   -0.00914
 19 Sn    0.00000   -0.01273    0.03147
 20 Ir    0.00000   -0.04699   -0.01710
 21 O     0.01085    0.00473   -0.00638
 22 O    -0.01085    0.00473   -0.00638
 23 O     0.00000   -0.00357   -0.01947
 24 O    -0.00000    0.00044    1.38005
 25 Sn    0.00000   -0.01727   -2.39013
 26 Sn    0.00000   -0.00243    1.39984
 27 O    -2.40816   -0.02104   -0.72890
 28 O     2.40816   -0.02104   -0.72890
 29 O    -0.00000    0.00419   -0.02089
 30 O    -0.00000    0.00680    0.40165
 31 Sn    0.00000   -0.02613    0.70598
 32 Sn    0.00000   -0.10644    0.11195
 33 O    -0.97322   -0.05500    0.02753
 34 O     0.97322   -0.05500    0.02753
 35 O     0.00000   -0.05649   -0.48048
 36 O    -0.00000    0.00612   -0.00715
 37 Sn    0.00000   -0.01555   -0.00982
 38 Sn   -0.00000    0.00123   -0.00133
 39 O    -0.00229    0.01297   -0.00906
 40 O     0.00229    0.01297   -0.00906
 41 O    -0.00000    0.01310    0.02306
 42 O     0.00000   -0.00259   -0.01159
 43 Sn   -0.00000    0.01480    0.05334
 44 Sn   -0.00000    0.01624   -0.18783
 45 O    -0.00913   -0.01455    0.02000
 46 O     0.00913   -0.01455    0.02000
 47 O     0.00000   -0.01192   -0.03624
 48 O     0.00000   -0.00252    1.41988
 49 Sn   -0.00000    0.01097   -2.39662
 50 Sn    0.00000   -0.00772    1.43868
 51 O    -2.40774    0.02279   -0.72715
 52 O     2.40774    0.02279   -0.72715
 53 O    -0.00000    0.00296    0.03127
 54 O     0.00000   -0.00354    0.35054
 55 Sn   -0.00000    0.02033    0.71832
 56 Sn   -0.00000    0.07747    0.12654
 57 O    -0.98918   -0.01644    0.07339
 58 O     0.98918   -0.01644    0.07339
 59 O    -0.00000    0.03391   -0.40134
 60 O     0.00000   -0.02868    0.00195
 61 Sn   -0.00000    0.00948   -0.00314
 62 Sn   -0.00000    0.00432   -0.00431
 63 O     0.01059   -0.01003   -0.01373
 64 O    -0.01059   -0.01003   -0.01373
 65 O     0.00000   -0.01931    0.01565
 66 O     0.00000   -0.00257   -0.00770
 67 Sn   -0.00000    0.00493    0.05831
 68 Sn   -0.00000    0.04967    0.04001
 69 O    -0.02640   -0.02677    0.03377
 70 O     0.02640   -0.02677    0.03377
 71 O    -0.00000    0.00813   -0.02023
 72 N    -0.00000    0.01979    0.01282
 73 N    -0.00000    0.13300   -0.00463
 74 O    -0.00000    0.01228    0.00561

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.993736   26.227484    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.420481   27.172083    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.607320   24.149180    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:47:20  -3.38   +inf  -458.028327    3      1      
iter:   2  00:49:10  -4.22  -4.38  -458.028000    2      1      
iter:   3  00:51:01  -4.67  -4.41  -458.029461    2      1      
iter:   4  00:52:53  -4.72  -4.33  -458.027211    3      1      
iter:   5  00:54:43  -5.13  -4.54  -458.027730    2      1      
iter:   6  00:56:34  -5.60  -4.71  -458.028155    2      1      
iter:   7  00:58:26  -5.78  -5.07  -458.028172    2      1      
iter:   8  01:00:16  -6.29  -5.09  -458.028130    2      1      
iter:   9  01:02:07  -6.62  -5.19  -458.028012    2      1      
iter:  10  01:03:57  -7.09  -5.32  -458.028148    2      1      
iter:  11  01:05:46  -7.40  -5.57  -458.028055    2      1      

Converged after 11 iterations.

Dipole moment: (-61.896359, -49.099456, -0.355445) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.458721
Potential:     -743.962463
External:        +0.000000
XC:            -512.793903
Entropy (-ST):   -0.319622
Local:          +19.429401
--------------------------
Free energy:   -458.187866
Extrapolated:  -458.028055

Fermi level: -6.76675

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07983    0.21292
  0   319     -7.07932    0.21288
  0   320     -6.75112    0.10245
  0   321     -6.71170    0.08128

  1   318     -7.09730    0.42872
  1   319     -7.07949    0.42578
  1   320     -6.73230    0.18432
  1   321     -6.55899    0.04946



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41593
  1 Sn   -0.00000    0.00627   -2.42866
  2 Sn   -0.00000    0.01025    1.44809
  3 O    -2.38578   -0.00170   -0.71152
  4 O     2.38578   -0.00170   -0.71152
  5 O     0.00000   -0.00792    0.01685
  6 O     0.00000   -0.00346    0.34418
  7 Sn   -0.00000    0.00641    0.70079
  8 Sn   -0.00000    0.01622    0.35364
  9 O    -0.91601    0.05472    0.03172
 10 O     0.91601    0.05472    0.03172
 11 O     0.00000   -0.00319   -0.36615
 12 O    -0.00000    0.00857   -0.00561
 13 Sn   -0.00000    0.01255    0.00187
 14 Sn    0.00000   -0.00803   -0.01219
 15 O    -0.01381   -0.00211    0.00342
 16 O     0.01381   -0.00211    0.00342
 17 O    -0.00000    0.00663    0.00164
 18 O    -0.00000    0.00444   -0.00917
 19 Sn    0.00000   -0.01277    0.03153
 20 Ir    0.00000   -0.04743   -0.02012
 21 O     0.01085    0.00467   -0.00636
 22 O    -0.01085    0.00467   -0.00636
 23 O     0.00000   -0.00343   -0.01942
 24 O    -0.00000    0.00044    1.37992
 25 Sn    0.00000   -0.01727   -2.39033
 26 Sn    0.00000   -0.00243    1.39958
 27 O    -2.40815   -0.02104   -0.72893
 28 O     2.40815   -0.02104   -0.72893
 29 O    -0.00000    0.00419   -0.02085
 30 O    -0.00000    0.00680    0.40174
 31 Sn    0.00000   -0.02612    0.70590
 32 Sn    0.00000   -0.10643    0.11193
 33 O    -0.97320   -0.05501    0.02756
 34 O     0.97320   -0.05501    0.02756
 35 O     0.00000   -0.05649   -0.48045
 36 O    -0.00000    0.00611   -0.00713
 37 Sn    0.00000   -0.01548   -0.00993
 38 Sn   -0.00000    0.00127   -0.00135
 39 O    -0.00228    0.01296   -0.00906
 40 O     0.00228    0.01296   -0.00906
 41 O    -0.00000    0.01305    0.02302
 42 O     0.00000   -0.00262   -0.01177
 43 Sn   -0.00000    0.01477    0.05338
 44 Sn   -0.00000    0.01648   -0.18766
 45 O    -0.00920   -0.01448    0.02032
 46 O     0.00920   -0.01448    0.02032
 47 O     0.00000   -0.01210   -0.03631
 48 O     0.00000   -0.00253    1.41975
 49 Sn   -0.00000    0.01096   -2.39681
 50 Sn    0.00000   -0.00772    1.43842
 51 O    -2.40773    0.02279   -0.72718
 52 O     2.40773    0.02279   -0.72718
 53 O    -0.00000    0.00296    0.03131
 54 O     0.00000   -0.00354    0.35062
 55 Sn   -0.00000    0.02033    0.71827
 56 Sn   -0.00000    0.07746    0.12653
 57 O    -0.98915   -0.01645    0.07342
 58 O     0.98915   -0.01645    0.07342
 59 O    -0.00000    0.03391   -0.40131
 60 O     0.00000   -0.02868    0.00195
 61 Sn   -0.00000    0.00950   -0.00311
 62 Sn   -0.00000    0.00431   -0.00432
 63 O     0.01064   -0.01004   -0.01372
 64 O    -0.01064   -0.01004   -0.01372
 65 O     0.00000   -0.01927    0.01556
 66 O     0.00000   -0.00256   -0.00793
 67 Sn   -0.00000    0.00500    0.05858
 68 Sn   -0.00000    0.04965    0.04024
 69 O    -0.02644   -0.02682    0.03373
 70 O     0.02644   -0.02682    0.03373
 71 O    -0.00000    0.00820   -0.02043
 72 N    -0.00000    0.01553    0.03040
 73 N    -0.00000    0.07755   -0.06286
 74 O    -0.00000    0.01207    0.00764

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.990635   26.225095    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.407650   27.163902    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.607322   24.149151    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:22:37  -3.32   +inf  -458.029174    3      1      
iter:   2  01:24:33  -4.14  -4.16  -458.025750    3      1      
iter:   3  01:26:24  -4.63  -4.15  -458.028100    3      1      
iter:   4  01:28:14  -4.69  -4.36  -458.026823    3      1      
iter:   5  01:30:06  -4.94  -4.52  -458.026902    2      1      
iter:   6  01:31:58  -5.48  -4.59  -458.027460    2      1      
iter:   7  01:33:49  -5.64  -5.03  -458.027456    2      1      
iter:   8  01:35:40  -6.16  -5.06  -458.027390    2      1      
iter:   9  01:37:30  -6.48  -5.24  -458.027319    2      1      
iter:  10  01:39:20  -6.97  -5.30  -458.027446    1      1      
iter:  11  01:41:11  -7.43  -5.58  -458.027351    2      1      

Converged after 11 iterations.

Dipole moment: (-61.896368, -49.099315, -0.355383) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.444692
Potential:     -743.951307
External:        +0.000000
XC:            -512.790479
Entropy (-ST):   -0.319645
Local:          +19.429566
--------------------------
Free energy:   -458.187173
Extrapolated:  -458.027351

Fermi level: -6.76673

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07976    0.21292
  0   319     -7.07924    0.21287
  0   320     -6.75107    0.10243
  0   321     -6.71168    0.08128

  1   318     -7.09723    0.42871
  1   319     -7.07941    0.42577
  1   320     -6.73228    0.18432
  1   321     -6.55899    0.04947



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41594
  1 Sn   -0.00000    0.00627   -2.42864
  2 Sn   -0.00000    0.01025    1.44809
  3 O    -2.38582   -0.00170   -0.71145
  4 O     2.38582   -0.00170   -0.71145
  5 O     0.00000   -0.00792    0.01694
  6 O     0.00000   -0.00346    0.34420
  7 Sn   -0.00000    0.00641    0.70080
  8 Sn   -0.00000    0.01622    0.35366
  9 O    -0.91600    0.05472    0.03172
 10 O     0.91600    0.05472    0.03172
 11 O     0.00000   -0.00318   -0.36615
 12 O    -0.00000    0.00857   -0.00563
 13 Sn   -0.00000    0.01255    0.00183
 14 Sn    0.00000   -0.00804   -0.01217
 15 O    -0.01383   -0.00207    0.00338
 16 O     0.01383   -0.00207    0.00338
 17 O    -0.00000    0.00663    0.00158
 18 O    -0.00000    0.00446   -0.00909
 19 Sn    0.00000   -0.01285    0.03161
 20 Ir    0.00000   -0.04768   -0.02186
 21 O     0.01083    0.00476   -0.00650
 22 O    -0.01083    0.00476   -0.00650
 23 O     0.00000   -0.00340   -0.01952
 24 O    -0.00000    0.00044    1.37993
 25 Sn    0.00000   -0.01728   -2.39032
 26 Sn    0.00000   -0.00243    1.39958
 27 O    -2.40819   -0.02104   -0.72886
 28 O     2.40819   -0.02104   -0.72886
 29 O    -0.00000    0.00419   -0.02076
 30 O    -0.00000    0.00680    0.40176
 31 Sn    0.00000   -0.02612    0.70591
 32 Sn    0.00000   -0.10644    0.11195
 33 O    -0.97320   -0.05501    0.02756
 34 O     0.97320   -0.05501    0.02756
 35 O     0.00000   -0.05650   -0.48046
 36 O    -0.00000    0.00610   -0.00715
 37 Sn    0.00000   -0.01548   -0.00997
 38 Sn   -0.00000    0.00129   -0.00135
 39 O    -0.00229    0.01291   -0.00910
 40 O     0.00229    0.01291   -0.00910
 41 O    -0.00000    0.01300    0.02298
 42 O     0.00000   -0.00268   -0.01187
 43 Sn   -0.00000    0.01481    0.05318
 44 Sn   -0.00000    0.01687   -0.18790
 45 O    -0.00922   -0.01453    0.02023
 46 O     0.00922   -0.01453    0.02023
 47 O     0.00000   -0.01226   -0.03658
 48 O     0.00000   -0.00253    1.41975
 49 Sn   -0.00000    0.01096   -2.39680
 50 Sn    0.00000   -0.00772    1.43843
 51 O    -2.40777    0.02279   -0.72711
 52 O     2.40777    0.02279   -0.72711
 53 O    -0.00000    0.00296    0.03140
 54 O     0.00000   -0.00354    0.35065
 55 Sn   -0.00000    0.02033    0.71826
 56 Sn   -0.00000    0.07746    0.12655
 57 O    -0.98915   -0.01644    0.07342
 58 O     0.98915   -0.01644    0.07342
 59 O    -0.00000    0.03392   -0.40132
 60 O     0.00000   -0.02867    0.00193
 61 Sn   -0.00000    0.00951   -0.00314
 62 Sn   -0.00000    0.00430   -0.00429
 63 O     0.01062   -0.01004   -0.01380
 64 O    -0.01062   -0.01004   -0.01380
 65 O     0.00000   -0.01924    0.01550
 66 O     0.00000   -0.00252   -0.00802
 67 Sn   -0.00000    0.00506    0.05877
 68 Sn   -0.00000    0.04954    0.04038
 69 O    -0.02642   -0.02683    0.03355
 70 O     0.02642   -0.02683    0.03355
 71 O    -0.00000    0.00826   -0.02064
 72 N     0.00000   -0.00485    0.03579
 73 N    -0.00000    0.07427   -0.01706
 74 O    -0.00000    0.01109    0.00779

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.987754   26.223028    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.396484   27.157053    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.607353   24.149125    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:57:48  -3.45   +inf  -458.028145    3      1      
iter:   2  01:59:38  -4.28  -4.22  -458.025957    3      1      
iter:   3  02:01:29  -4.77  -4.25  -458.027685    2      1      
iter:   4  02:03:21  -4.85  -4.36  -458.026500    3      1      
iter:   5  02:05:11  -5.10  -4.51  -458.026463    3      1      
iter:   6  02:07:03  -5.53  -4.56  -458.026812    2      1      
iter:   7  02:08:55  -5.80  -4.95  -458.027086    2      1      
iter:   8  02:10:45  -6.35  -5.01  -458.027127    2      1      
iter:   9  02:12:36  -6.62  -5.01  -458.026835    2      1      
iter:  10  02:14:26  -7.00  -5.24  -458.026911    2      1      
iter:  11  02:16:15  -7.42  -5.44  -458.026888    2      1      

Converged after 11 iterations.

Dipole moment: (-61.896362, -49.099173, -0.355356) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.399516
Potential:     -743.915442
External:        +0.000000
XC:            -512.781123
Entropy (-ST):   -0.319588
Local:          +19.429956
--------------------------
Free energy:   -458.186682
Extrapolated:  -458.026888

Fermi level: -6.76662

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07975    0.21293
  0   319     -7.07924    0.21288
  0   320     -6.75094    0.10242
  0   321     -6.71155    0.08127

  1   318     -7.09721    0.42873
  1   319     -7.07941    0.42579
  1   320     -6.73216    0.18431
  1   321     -6.55886    0.04946



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41627
  1 Sn   -0.00000    0.00627   -2.42838
  2 Sn   -0.00000    0.01025    1.44867
  3 O    -2.38581   -0.00170   -0.71140
  4 O     2.38581   -0.00170   -0.71140
  5 O     0.00000   -0.00792    0.01665
  6 O     0.00000   -0.00346    0.34398
  7 Sn   -0.00000    0.00641    0.70095
  8 Sn   -0.00000    0.01622    0.35374
  9 O    -0.91606    0.05472    0.03168
 10 O     0.91606    0.05472    0.03168
 11 O     0.00000   -0.00318   -0.36622
 12 O    -0.00000    0.00857   -0.00556
 13 Sn   -0.00000    0.01261    0.00176
 14 Sn    0.00000   -0.00804   -0.01229
 15 O    -0.01384   -0.00210    0.00344
 16 O     0.01384   -0.00210    0.00344
 17 O    -0.00000    0.00662    0.00196
 18 O    -0.00000    0.00445   -0.00915
 19 Sn    0.00000   -0.01299    0.03111
 20 Ir    0.00000   -0.04779   -0.02442
 21 O     0.01078    0.00494   -0.00690
 22 O    -0.01078    0.00494   -0.00690
 23 O     0.00000   -0.00340   -0.01986
 24 O    -0.00000    0.00044    1.38027
 25 Sn    0.00000   -0.01727   -2.39005
 26 Sn    0.00000   -0.00243    1.40016
 27 O    -2.40818   -0.02105   -0.72881
 28 O     2.40818   -0.02105   -0.72881
 29 O    -0.00000    0.00419   -0.02105
 30 O    -0.00000    0.00680    0.40153
 31 Sn    0.00000   -0.02612    0.70606
 32 Sn    0.00000   -0.10644    0.11200
 33 O    -0.97325   -0.05501    0.02751
 34 O     0.97325   -0.05501    0.02751
 35 O     0.00000   -0.05651   -0.48054
 36 O    -0.00000    0.00611   -0.00710
 37 Sn    0.00000   -0.01555   -0.01004
 38 Sn   -0.00000    0.00125   -0.00134
 39 O    -0.00230    0.01294   -0.00904
 40 O     0.00230    0.01294   -0.00904
 41 O    -0.00000    0.01299    0.02317
 42 O     0.00000   -0.00266   -0.01159
 43 Sn   -0.00000    0.01492    0.05256
 44 Sn   -0.00000    0.01729   -0.18895
 45 O    -0.00920   -0.01466    0.01977
 46 O     0.00920   -0.01466    0.01977
 47 O     0.00000   -0.01224   -0.03663
 48 O     0.00000   -0.00252    1.42009
 49 Sn   -0.00000    0.01096   -2.39653
 50 Sn    0.00000   -0.00772    1.43900
 51 O    -2.40776    0.02279   -0.72706
 52 O     2.40776    0.02279   -0.72706
 53 O    -0.00000    0.00295    0.03110
 54 O     0.00000   -0.00354    0.35042
 55 Sn   -0.00000    0.02033    0.71842
 56 Sn   -0.00000    0.07746    0.12661
 57 O    -0.98920   -0.01644    0.07338
 58 O     0.98920   -0.01644    0.07338
 59 O    -0.00000    0.03392   -0.40140
 60 O     0.00000   -0.02868    0.00198
 61 Sn   -0.00000    0.00950   -0.00333
 62 Sn   -0.00000    0.00434   -0.00427
 63 O     0.01057   -0.01004   -0.01376
 64 O    -0.01057   -0.01004   -0.01376
 65 O     0.00000   -0.01921    0.01570
 66 O     0.00000   -0.00252   -0.00776
 67 Sn   -0.00000    0.00507    0.05831
 68 Sn   -0.00000    0.04922    0.03945
 69 O    -0.02628   -0.02679    0.03328
 70 O     0.02628   -0.02679    0.03328
 71 O    -0.00000    0.00825   -0.02075
 72 N     0.00000   -0.04661    0.06623
 73 N    -0.00000    0.10147   -0.06317
 74 O    -0.00000    0.01010    0.00768

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O                 
        Sn  O    Sn   O           
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.984464   26.220388    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.384237   27.148904    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.607381   24.149128    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:35:22  -3.36   +inf  -458.027407    3      1      
iter:   2  02:37:12  -4.19  -4.28  -458.025391    3      1      
iter:   3  02:39:05  -4.68  -4.26  -458.027165    3      1      
iter:   4  02:40:55  -4.72  -4.38  -458.025783    3      1      
iter:   5  02:42:46  -4.99  -4.59  -458.025931    2      1      
iter:   6  02:44:37  -5.56  -4.72  -458.026393    2      1      
iter:   7  02:46:27  -5.81  -5.05  -458.026437    2      1      
iter:   8  02:48:18  -6.34  -5.12  -458.026430    2      1      
iter:   9  02:50:09  -6.65  -5.21  -458.026343    2      1      
iter:  10  02:51:58  -7.06  -5.45  -458.026349    2      1      
iter:  11  02:53:48  -7.42  -5.61  -458.026328    2      1      

Converged after 11 iterations.

Dipole moment: (-61.896372, -49.099178, -0.355357) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4452023.229608)

Kinetic:       +779.372482
Potential:     -743.893303
External:        +0.000000
XC:            -512.775373
Entropy (-ST):   -0.319638
Local:          +19.429685
--------------------------
Free energy:   -458.186146
Extrapolated:  -458.026328

Fermi level: -6.76673

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.07979    0.21292
  0   319     -7.07928    0.21287
  0   320     -6.75104    0.10241
  0   321     -6.71167    0.08127

  1   318     -7.09726    0.42872
  1   319     -7.07945    0.42578
  1   320     -6.73227    0.18431
  1   321     -6.55900    0.04948



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41588
  1 Sn   -0.00000    0.00627   -2.42863
  2 Sn   -0.00000    0.01025    1.44785
  3 O    -2.38594   -0.00170   -0.71170
  4 O     2.38594   -0.00170   -0.71170
  5 O     0.00000   -0.00792    0.01682
  6 O     0.00000   -0.00346    0.34414
  7 Sn   -0.00000    0.00641    0.70079
  8 Sn   -0.00000    0.01622    0.35365
  9 O    -0.91601    0.05471    0.03170
 10 O     0.91601    0.05471    0.03170
 11 O     0.00000   -0.00318   -0.36616
 12 O    -0.00000    0.00857   -0.00566
 13 Sn   -0.00000    0.01259    0.00190
 14 Sn    0.00000   -0.00804   -0.01217
 15 O    -0.01384   -0.00209    0.00344
 16 O     0.01384   -0.00209    0.00344
 17 O    -0.00000    0.00660    0.00147
 18 O    -0.00000    0.00446   -0.00906
 19 Sn    0.00000   -0.01305    0.03162
 20 Ir    0.00000   -0.04804   -0.02348
 21 O     0.01075    0.00477   -0.00634
 22 O    -0.01075    0.00477   -0.00634
 23 O     0.00000   -0.00329   -0.01948
 24 O    -0.00000    0.00044    1.37987
 25 Sn    0.00000   -0.01727   -2.39030
 26 Sn    0.00000   -0.00243    1.39935
 27 O    -2.40831   -0.02104   -0.72911
 28 O     2.40831   -0.02104   -0.72911
 29 O    -0.00000    0.00419   -0.02088
 30 O    -0.00000    0.00680    0.40170
 31 Sn    0.00000   -0.02612    0.70589
 32 Sn    0.00000   -0.10643    0.11193
 33 O    -0.97321   -0.05500    0.02753
 34 O     0.97321   -0.05500    0.02753
 35 O     0.00000   -0.05650   -0.48046
 36 O    -0.00000    0.00611   -0.00714
 37 Sn    0.00000   -0.01552   -0.00992
 38 Sn   -0.00000    0.00132   -0.00126
 39 O    -0.00231    0.01294   -0.00904
 40 O     0.00231    0.01294   -0.00904
 41 O    -0.00000    0.01300    0.02307
 42 O     0.00000   -0.00268   -0.01174
 43 Sn   -0.00000    0.01493    0.05287
 44 Sn   -0.00000    0.01739   -0.18796
 45 O    -0.00917   -0.01434    0.02034
 46 O     0.00917   -0.01434    0.02034
 47 O     0.00000   -0.01232   -0.03643
 48 O     0.00000   -0.00253    1.41970
 49 Sn   -0.00000    0.01096   -2.39678
 50 Sn    0.00000   -0.00772    1.43819
 51 O    -2.40789    0.02279   -0.72736
 52 O     2.40789    0.02279   -0.72736
 53 O    -0.00000    0.00296    0.03127
 54 O     0.00000   -0.00354    0.35059
 55 Sn   -0.00000    0.02033    0.71826
 56 Sn   -0.00000    0.07746    0.12653
 57 O    -0.98916   -0.01645    0.07340
 58 O     0.98916   -0.01645    0.07340
 59 O    -0.00000    0.03391   -0.40133
 60 O     0.00000   -0.02867    0.00194
 61 Sn   -0.00000    0.00951   -0.00304
 62 Sn   -0.00000    0.00428   -0.00418
 63 O     0.01063   -0.01005   -0.01372
 64 O    -0.01063   -0.01005   -0.01372
 65 O     0.00000   -0.01924    0.01557
 66 O     0.00000   -0.00250   -0.00791
 67 Sn   -0.00000    0.00511    0.05899
 68 Sn   -0.00000    0.04930    0.04073
 69 O    -0.02638   -0.02682    0.03363
 70 O     0.02638   -0.02682    0.03363
 71 O    -0.00000    0.00824   -0.02055
 72 N     0.00000   -0.06633    0.09449
 73 N    -0.00000    0.08030   -0.09601
 74 O    -0.00000    0.00888    0.00653

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn   O   SnO             
          O     Ir                
       Sn   On    O               
        O     O    Sn   O         
          SnO   O     O           
        Sn       Sn               
          O    Sn   On            
           Sn   O     O           
        O   O     SnO             
         Sn   O     O             
            Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.400578    1.624510   10.680116    ( 0.0000,  0.0000,  0.0000)
   1 Sn     3.400578    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   2 Sn    -0.000000    1.624510   12.040347    ( 0.0000,  0.0000,  0.0000)
   3 O      1.360231    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   4 O      5.440924    0.000000   12.040347    ( 0.0000,  0.0000,  0.0000)
   5 O      3.400578    1.624510   13.400578    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.624510   14.080693    ( 0.0000,  0.0000,  0.0000)
   7 Sn     0.000000    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
   8 Sn     3.400578    1.624510   15.440924    ( 0.0000,  0.0000,  0.0000)
   9 O      4.760809    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  10 O      2.040347    0.000000   15.440924    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.624510   16.801155    ( 0.0000,  0.0000,  0.0000)
  12 O      3.400578    1.622889   17.557894    ( 0.0000,  0.0000,  0.0000)
  13 Sn     3.400578    0.013283   18.872691    ( 0.0000,  0.0000,  0.0000)
  14 Sn    -0.000000    1.619235   18.923699    ( 0.0000,  0.0000,  0.0000)
  15 O      1.330317   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  16 O      5.470838   -0.000498   18.879474    ( 0.0000,  0.0000,  0.0000)
  17 O      3.400578    1.619077   20.310086    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.614337   20.992749    ( 0.0000,  0.0000,  0.0000)
  19 Sn    -0.000000    0.010890   22.450707    ( 0.0000,  0.0000,  0.0000)
  20 Ir     3.400578    1.622669   22.406974    ( 0.0000,  0.0000,  0.0000)
  21 O      4.635398    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  22 O      2.165757    0.044139   22.301994    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.616114   23.666357    ( 0.0000,  0.0000,  0.0000)
  24 O      3.400578    4.873530   10.680116    ( 0.0000,  0.0000,  0.0000)
  25 Sn     3.400578    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  26 Sn    -0.000000    4.873530   12.040347    ( 0.0000,  0.0000,  0.0000)
  27 O      1.360231    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  28 O      5.440924    3.249020   12.040347    ( 0.0000,  0.0000,  0.0000)
  29 O      3.400578    4.873530   13.400578    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.873530   14.080693    ( 0.0000,  0.0000,  0.0000)
  31 Sn    -0.000000    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  32 Sn     3.400578    4.873530   15.440924    ( 0.0000,  0.0000,  0.0000)
  33 O      4.760809    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  34 O      2.040347    3.249020   15.440924    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.873530   16.801155    ( 0.0000,  0.0000,  0.0000)
  36 O      3.400578    4.835329   17.518601    ( 0.0000,  0.0000,  0.0000)
  37 Sn     3.400578    3.229844   18.882512    ( 0.0000,  0.0000,  0.0000)
  38 Sn    -0.000000    4.871945   18.924288    ( 0.0000,  0.0000,  0.0000)
  39 O      1.329803    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  40 O      5.471352    3.242133   18.892190    ( 0.0000,  0.0000,  0.0000)
  41 O      3.400578    4.905185   20.144865    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.871400   21.006242    ( 0.0000,  0.0000,  0.0000)
  43 Sn    -0.000000    3.215019   22.435110    ( 0.0000,  0.0000,  0.0000)
  44 Sn     3.400578    4.877513   22.169788    ( 0.0000,  0.0000,  0.0000)
  45 O      4.634954    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  46 O      2.166201    3.200508   22.308611    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.828892   23.655100    ( 0.0000,  0.0000,  0.0000)
  48 O      3.400578    8.122550   10.680116    ( 0.0000,  0.0000,  0.0000)
  49 Sn     3.400578    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  50 Sn    -0.000000    8.122550   12.040347    ( 0.0000,  0.0000,  0.0000)
  51 O      1.360231    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  52 O      5.440924    6.498040   12.040347    ( 0.0000,  0.0000,  0.0000)
  53 O      3.400578    8.122550   13.400578    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.122550   14.080693    ( 0.0000,  0.0000,  0.0000)
  55 Sn    -0.000000    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  56 Sn     3.400578    8.122550   15.440924    ( 0.0000,  0.0000,  0.0000)
  57 O      4.760809    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  58 O      2.040347    6.498040   15.440924    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.122550   16.801155    ( 0.0000,  0.0000,  0.0000)
  60 O      3.400578    8.142033   17.516022    ( 0.0000,  0.0000,  0.0000)
  61 Sn     3.400578    6.488611   18.762165    ( 0.0000,  0.0000,  0.0000)
  62 Sn    -0.000000    8.120001   18.925179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.327950    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  64 O      5.473205    6.495087   18.862366    ( 0.0000,  0.0000,  0.0000)
  65 O      3.400578    8.089843   20.130152    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    8.114698   21.007542    ( 0.0000,  0.0000,  0.0000)
  67 Sn    -0.000000    6.484869   22.480459    ( 0.0000,  0.0000,  0.0000)
  68 Sn     3.400578    8.117481   22.140130    ( 0.0000,  0.0000,  0.0000)
  69 O      4.663286    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  70 O      2.137869    6.499183   22.458443    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    8.136197   23.659062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.400578    3.981312   26.217655    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    3.372326   27.140201    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.607449   24.149191    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.801155    0.000000    0.000000    36     0.1889
  2. axis:    yes   -0.000000    9.747060    0.000000    56     0.1741
  3. axis:    no     0.000000    0.000000   34.282426   192     0.1786

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1804

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:10:45  -3.36   +inf  -458.029472    3      1      
iter:   2  03:12:37  -4.18  -4.03  -458.022853    3      1      
iter:   3  03:14:27  -4.67  -4.01  -458.026549    3      1      
iter:   4  03:16:19  -4.78  -4.44  -458.025611    2      1      
iter:   5  03:18:11  -4.98  -4.50  -458.026049    2      1      
