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

User:   hao@node056.cluster
Date:   Sat Feb 19 01:18:46 2022
Arch:   x86_64
Pid:    37026
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: 136.23 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                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.293684   27.182323    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.229264   27.488377    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.523349   24.140336    ( 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  01:21:30  +1.05   +inf  -537.017643    2      1      
iter:   2  01:23:31  -0.10  -0.89  -512.487871    34     1      
iter:   3  01:25:31  +0.19  -0.94  -464.427310    3      1      
iter:   4  01:27:30  -0.37  -1.22  -460.841622    5      1      
iter:   5  01:29:34  -0.44  -1.29  -458.528055    4      1      
iter:   6  01:31:34  -0.79  -1.35  -458.757659    5      1      
iter:   7  01:33:35  -1.52  -1.42  -458.337613    4      1      
iter:   8  01:35:36  -1.44  -1.52  -459.607946    4      1      
iter:   9  01:37:35  -1.89  -1.72  -459.592073    31     1      
iter:  10  01:39:41  -2.35  -1.85  -459.276358    4      1      
iter:  11  01:41:44  -1.92  -1.94  -458.171659    34     1      
iter:  12  01:43:49  -2.35  -2.27  -458.105168    3      1      
iter:  13  01:45:54  -2.35  -2.31  -458.039945    3      1      
iter:  14  01:47:58  -2.84  -2.42  -458.097375    5      1      
iter:  15  01:50:04  -2.62  -2.50  -458.022638    3      1      
iter:  16  01:52:10  -2.93  -2.76  -457.979592    3      1      
iter:  17  01:54:16  -3.87  -2.93  -457.992110    3      1      
iter:  18  01:56:21  -3.92  -2.92  -457.974783    3      1      
iter:  19  01:58:26  -4.19  -2.99  -457.987227    3      1      
iter:  20  02:00:28  -4.21  -3.04  -457.975589    3      1      
iter:  21  02:02:34  -4.49  -3.28  -457.986981    3      1      
iter:  22  02:04:41  -4.67  -3.33  -457.982483    2      1      
iter:  23  02:06:44  -4.99  -3.56  -457.984379    3      1      
iter:  24  02:08:50  -5.10  -3.63  -457.985347    2      1      
iter:  25  02:10:51  -5.41  -3.87  -457.984795    2      1      
iter:  26  02:12:57  -5.59  -4.01  -457.984450    2      1      
iter:  27  02:15:03  -5.84  -4.12  -457.985130    2      1      
iter:  28  02:17:04  -6.18  -4.19  -457.984742    2      1      
iter:  29  02:19:10  -6.29  -4.29  -457.985232    2      1      
iter:  30  02:21:13  -6.52  -4.49  -457.985001    2      1      
iter:  31  02:23:16  -6.97  -4.57  -457.985120    2      1      
iter:  32  02:25:19  -7.13  -4.68  -457.985068    2      1      
iter:  33  02:27:22  -7.56  -5.01  -457.985117    2      1      

Converged after 33 iterations.

Dipole moment: (-61.896894, -49.115070, -0.384545) |e|*Ang

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

Kinetic:       +779.816865
Potential:     -744.305895
External:        +0.000000
XC:            -512.754095
Entropy (-ST):   -0.319521
Local:          +19.417768
--------------------------
Free energy:   -458.144878
Extrapolated:  -457.985117

Fermi level: -6.79048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.10346    0.21291
  0   319     -7.10294    0.21287
  0   320     -6.77729    0.10379
  0   321     -6.73423    0.08066

  1   318     -7.12092    0.42870
  1   319     -7.10311    0.42576
  1   320     -6.75743    0.18583
  1   321     -6.58269    0.04945



Forces in eV/Ang:
  0 O    -0.00000    0.00208    1.41513
  1 Sn   -0.00000    0.00624   -2.42665
  2 Sn   -0.00000    0.01023    1.44851
  3 O    -2.38456   -0.00170   -0.71061
  4 O     2.38456   -0.00170   -0.71061
  5 O     0.00000   -0.00774    0.01698
  6 O     0.00000   -0.00325    0.34572
  7 Sn   -0.00000    0.00582    0.70112
  8 Sn   -0.00000    0.01524    0.35230
  9 O    -0.91585    0.05513    0.03194
 10 O     0.91585    0.05513    0.03194
 11 O     0.00000   -0.00144   -0.36510
 12 O    -0.00000    0.00817   -0.00404
 13 Sn   -0.00000    0.00652    0.01119
 14 Sn    0.00000   -0.01848   -0.01316
 15 O    -0.01253    0.00042    0.00107
 16 O     0.01253    0.00042    0.00107
 17 O    -0.00000    0.02824    0.00150
 18 O    -0.00000    0.02346   -0.01069
 19 Sn    0.00000   -0.02395    0.03646
 20 Ir    0.00000   -0.23160   -0.24485
 21 O     0.08024   -0.06915   -0.10964
 22 O    -0.08024   -0.06915   -0.10964
 23 O    -0.00000    0.01870   -0.02478
 24 O    -0.00000    0.00044    1.37913
 25 Sn    0.00000   -0.01731   -2.38840
 26 Sn    0.00000   -0.00240    1.39980
 27 O    -2.40697   -0.02104   -0.72800
 28 O     2.40697   -0.02104   -0.72800
 29 O    -0.00000    0.00413   -0.02070
 30 O    -0.00000    0.00672    0.40356
 31 Sn    0.00000   -0.02668    0.70480
 32 Sn    0.00000   -0.10592    0.10908
 33 O    -0.97358   -0.05463    0.02844
 34 O     0.97358   -0.05463    0.02844
 35 O     0.00000   -0.05748   -0.47876
 36 O    -0.00000    0.00483   -0.00139
 37 Sn    0.00000   -0.01961   -0.02617
 38 Sn   -0.00000    0.00678   -0.00985
 39 O    -0.00156    0.01536   -0.00603
 40 O     0.00156    0.01536   -0.00603
 41 O     0.00000    0.00208    0.04369
 42 O     0.00000   -0.01050   -0.00652
 43 Sn    0.00000    0.00080    0.06051
 44 Sn   -0.00000    0.08084   -0.24239
 45 O    -0.06625   -0.06752    0.10937
 46 O     0.06625   -0.06752    0.10937
 47 O     0.00000   -0.02261   -0.03929
 48 O     0.00000   -0.00248    1.41893
 49 Sn   -0.00000    0.01103   -2.39482
 50 Sn    0.00000   -0.00774    1.43897
 51 O    -2.40655    0.02278   -0.72626
 52 O     2.40655    0.02278   -0.72626
 53 O    -0.00000    0.00287    0.03134
 54 O     0.00000   -0.00367    0.35191
 55 Sn   -0.00000    0.02155    0.71781
 56 Sn   -0.00000    0.07794    0.12766
 57 O    -0.98930   -0.01726    0.07392
 58 O     0.98930   -0.01726    0.07392
 59 O    -0.00000    0.03295   -0.40105
 60 O     0.00000   -0.02994   -0.00106
 61 Sn   -0.00000    0.02572   -0.00605
 62 Sn   -0.00000    0.00960    0.00180
 63 O     0.01152   -0.01554   -0.01319
 64 O    -0.01152   -0.01554   -0.01319
 65 O     0.00000   -0.03180    0.00096
 66 O     0.00000   -0.01218   -0.01519
 67 Sn   -0.00000    0.03103    0.06559
 68 Sn   -0.00000    0.12179    0.04829
 69 O    -0.02990   -0.04562    0.03862
 70 O     0.02990   -0.04562    0.03862
 71 O     0.00000   -0.00353   -0.02738
 72 N     0.00000   -0.41590    0.06622
 73 N    -0.00000    0.42049   -0.13097
 74 O    -0.00000    0.34878    0.31874

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.291195   27.182393    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.230799   27.487615    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.524906   24.141842    ( 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  02:45:04  -4.17   +inf  -457.999211    4      1      
iter:   2  02:47:05  -4.75  -3.51  -457.977501    3      1      
iter:   3  02:49:09  -5.19  -3.52  -457.987363    3      1      
iter:   4  02:51:13  -5.22  -3.87  -457.985959    3      1      
iter:   5  02:53:13  -5.16  -4.00  -457.988661    3      1      
iter:   6  02:55:17  -5.05  -4.24  -457.986739    3      1      
iter:   7  02:57:21  -5.71  -4.32  -457.986265    3      1      
iter:   8  02:59:25  -6.14  -4.37  -457.986453    2      1      
iter:   9  03:01:31  -6.24  -4.48  -457.986532    3      1      
iter:  10  03:03:36  -6.47  -4.75  -457.986718    3      1      
iter:  11  03:05:42  -6.69  -4.79  -457.986751    3      1      
iter:  12  03:07:49  -7.28  -4.87  -457.986757    2      1      
iter:  13  03:09:50  -7.28  -4.95  -457.986615    2      1      
iter:  14  03:11:37  -7.60  -5.24  -457.986660    2      1      

Converged after 14 iterations.

Dipole moment: (-61.896847, -49.112642, -0.388110) |e|*Ang

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

Kinetic:       +780.296403
Potential:     -744.673359
External:        +0.000000
XC:            -512.864428
Entropy (-ST):   -0.319566
Local:          +19.414506
--------------------------
Free energy:   -458.146444
Extrapolated:  -457.986660

Fermi level: -6.79379

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.10682    0.21292
  0   319     -7.10630    0.21287
  0   320     -6.78027    0.10361
  0   321     -6.73767    0.08072

  1   318     -7.12428    0.42871
  1   319     -7.10647    0.42577
  1   320     -6.76079    0.18589
  1   321     -6.58596    0.04943



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41589
  1 Sn   -0.00000    0.00624   -2.43003
  2 Sn   -0.00000    0.01020    1.44546
  3 O    -2.38604   -0.00170   -0.71215
  4 O     2.38604   -0.00170   -0.71215
  5 O     0.00000   -0.00776    0.01728
  6 O     0.00000   -0.00326    0.34466
  7 Sn   -0.00000    0.00584    0.70075
  8 Sn   -0.00000    0.01525    0.35227
  9 O    -0.91582    0.05512    0.03169
 10 O     0.91582    0.05512    0.03169
 11 O     0.00000   -0.00148   -0.36548
 12 O    -0.00000    0.00819   -0.00436
 13 Sn   -0.00000    0.00606    0.01177
 14 Sn    0.00000   -0.01831   -0.01226
 15 O    -0.01272    0.00045    0.00129
 16 O     0.01272    0.00045    0.00129
 17 O    -0.00000    0.02800    0.00281
 18 O    -0.00000    0.02308   -0.01169
 19 Sn    0.00000   -0.02309    0.03866
 20 Ir    0.00000   -0.23218   -0.18718
 21 O     0.07928   -0.06652   -0.10591
 22 O    -0.07928   -0.06652   -0.10591
 23 O    -0.00000    0.01862   -0.02399
 24 O    -0.00000    0.00044    1.37989
 25 Sn    0.00000   -0.01730   -2.39179
 26 Sn    0.00000   -0.00241    1.39682
 27 O    -2.40841   -0.02103   -0.72953
 28 O     2.40841   -0.02103   -0.72953
 29 O    -0.00000    0.00412   -0.02039
 30 O    -0.00000    0.00669    0.40247
 31 Sn    0.00000   -0.02668    0.70444
 32 Sn    0.00000   -0.10589    0.10899
 33 O    -0.97353   -0.05464    0.02816
 34 O     0.97353   -0.05464    0.02816
 35 O     0.00000   -0.05748   -0.47906
 36 O    -0.00000    0.00479   -0.00189
 37 Sn    0.00000   -0.01905   -0.02509
 38 Sn   -0.00000    0.00671   -0.00888
 39 O    -0.00174    0.01529   -0.00598
 40 O     0.00174    0.01529   -0.00598
 41 O     0.00000    0.00216    0.04332
 42 O     0.00000   -0.01027   -0.00691
 43 Sn    0.00000    0.00042    0.06272
 44 Sn   -0.00000    0.07894   -0.23714
 45 O    -0.06447   -0.06699    0.10970
 46 O     0.06447   -0.06699    0.10970
 47 O     0.00000   -0.02211   -0.03830
 48 O     0.00000   -0.00253    1.41969
 49 Sn   -0.00000    0.01102   -2.39823
 50 Sn    0.00000   -0.00770    1.43594
 51 O    -2.40798    0.02277   -0.72780
 52 O     2.40798    0.02277   -0.72780
 53 O    -0.00000    0.00290    0.03168
 54 O     0.00000   -0.00364    0.35084
 55 Sn   -0.00000    0.02153    0.71747
 56 Sn   -0.00000    0.07792    0.12743
 57 O    -0.98920   -0.01725    0.07367
 58 O     0.98920   -0.01725    0.07367
 59 O    -0.00000    0.03298   -0.40132
 60 O     0.00000   -0.02984   -0.00137
 61 Sn   -0.00000    0.02542   -0.00512
 62 Sn   -0.00000    0.00946    0.00246
 63 O     0.01115   -0.01546   -0.01323
 64 O    -0.01115   -0.01546   -0.01323
 65 O     0.00000   -0.03137    0.00125
 66 O     0.00000   -0.01204   -0.01548
 67 Sn   -0.00000    0.03050    0.06742
 68 Sn   -0.00000    0.12093    0.05328
 69 O    -0.02857   -0.04544    0.03977
 70 O     0.02857   -0.04544    0.03977
 71 O     0.00000   -0.00395   -0.02651
 72 N    -0.00000    0.16223   -0.09598
 73 N     0.00000   -0.14131    0.02934
 74 O    -0.00000    0.34402    0.25859

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.291555   27.181582    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.229385   27.487640    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.526477   24.143084    ( 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  03:36:40  -4.59   +inf  -457.975059    3      1      
iter:   2  03:38:40  -4.61  -3.43  -458.012445    4      1      
iter:   3  03:40:40  -5.06  -3.42  -457.990562    3      1      
iter:   4  03:42:40  -5.09  -3.99  -457.986145    3      1      
iter:   5  03:44:45  -5.99  -4.26  -457.988375    2      1      
iter:   6  03:46:49  -5.80  -4.37  -457.987520    3      1      
iter:   7  03:48:51  -5.79  -4.69  -457.987630    3      1      
iter:   8  03:50:55  -6.30  -4.63  -457.987630    3      1      
iter:   9  03:52:59  -6.94  -4.73  -457.987649    2      1      
iter:  10  03:55:02  -7.36  -4.81  -457.987505    2      1      
iter:  11  03:56:54  -7.67  -4.92  -457.987626    2      1      

Converged after 11 iterations.

Dipole moment: (-61.896734, -49.113627, -0.381693) |e|*Ang

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

Kinetic:       +779.844955
Potential:     -744.301045
External:        +0.000000
XC:            -512.782143
Entropy (-ST):   -0.319409
Local:          +19.410311
--------------------------
Free energy:   -458.147331
Extrapolated:  -457.987626

Fermi level: -6.78874

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.10210    0.21295
  0   319     -7.10159    0.21290
  0   320     -6.77510    0.10354
  0   321     -6.73270    0.08077

  1   318     -7.11954    0.42876
  1   319     -7.10177    0.42583
  1   320     -6.75575    0.18590
  1   321     -6.58076    0.04937



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41597
  1 Sn   -0.00000    0.00624   -2.42935
  2 Sn   -0.00000    0.01020    1.44646
  3 O    -2.38555   -0.00170   -0.71204
  4 O     2.38555   -0.00170   -0.71204
  5 O     0.00000   -0.00777    0.01670
  6 O     0.00000   -0.00326    0.34417
  7 Sn   -0.00000    0.00585    0.70121
  8 Sn   -0.00000    0.01527    0.35268
  9 O    -0.91589    0.05512    0.03142
 10 O     0.91589    0.05512    0.03142
 11 O     0.00000   -0.00151   -0.36597
 12 O    -0.00000    0.00820   -0.00469
 13 Sn   -0.00000    0.00597    0.01159
 14 Sn    0.00000   -0.01810   -0.01231
 15 O    -0.01278    0.00039    0.00102
 16 O     0.01278    0.00039    0.00102
 17 O    -0.00000    0.02784    0.00258
 18 O    -0.00000    0.02268   -0.01221
 19 Sn    0.00000   -0.02302    0.03942
 20 Ir    0.00000   -0.23248   -0.14450
 21 O     0.07723   -0.06372   -0.10316
 22 O    -0.07723   -0.06372   -0.10316
 23 O    -0.00000    0.01814   -0.02174
 24 O    -0.00000    0.00044    1.37997
 25 Sn    0.00000   -0.01729   -2.39112
 26 Sn    0.00000   -0.00241    1.39780
 27 O    -2.40792   -0.02104   -0.72942
 28 O     2.40792   -0.02104   -0.72942
 29 O    -0.00000    0.00412   -0.02097
 30 O    -0.00000    0.00669    0.40198
 31 Sn    0.00000   -0.02667    0.70493
 32 Sn    0.00000   -0.10588    0.10958
 33 O    -0.97360   -0.05466    0.02787
 34 O     0.97360   -0.05466    0.02787
 35 O     0.00000   -0.05747   -0.47955
 36 O    -0.00000    0.00483   -0.00240
 37 Sn    0.00000   -0.01896   -0.02448
 38 Sn   -0.00000    0.00668   -0.00886
 39 O    -0.00179    0.01525   -0.00636
 40 O     0.00179    0.01525   -0.00636
 41 O     0.00000    0.00249    0.04259
 42 O     0.00000   -0.01002   -0.00748
 43 Sn    0.00000    0.00038    0.06373
 44 Sn   -0.00000    0.07763   -0.23498
 45 O    -0.06327   -0.06682    0.10765
 46 O     0.06327   -0.06682    0.10765
 47 O     0.00000   -0.02201   -0.03626
 48 O     0.00000   -0.00255    1.41976
 49 Sn   -0.00000    0.01101   -2.39756
 50 Sn    0.00000   -0.00770    1.43693
 51 O    -2.40750    0.02278   -0.72769
 52 O     2.40750    0.02278   -0.72769
 53 O    -0.00000    0.00290    0.03111
 54 O     0.00000   -0.00364    0.35035
 55 Sn   -0.00000    0.02150    0.71792
 56 Sn   -0.00000    0.07790    0.12796
 57 O    -0.98926   -0.01723    0.07339
 58 O     0.98926   -0.01723    0.07339
 59 O    -0.00000    0.03301   -0.40178
 60 O     0.00000   -0.02981   -0.00170
 61 Sn   -0.00000    0.02514   -0.00494
 62 Sn   -0.00000    0.00927    0.00232
 63 O     0.01112   -0.01534   -0.01352
 64 O    -0.01112   -0.01534   -0.01352
 65 O     0.00000   -0.03127    0.00116
 66 O     0.00000   -0.01193   -0.01570
 67 Sn   -0.00000    0.03048    0.06755
 68 Sn   -0.00000    0.12006    0.05454
 69 O    -0.02810   -0.04497    0.03906
 70 O     0.02810   -0.04497    0.03906
 71 O     0.00000   -0.00361   -0.02511
 72 N     0.00000   -0.09727   -0.01885
 73 N    -0.00000    0.12890   -0.04199
 74 O    -0.00000    0.34193    0.22173

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.289663   27.181269    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.230070   27.487030    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.528383   24.144134    ( 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  04:28:07  -4.47   +inf  -457.989201    4      1      
iter:   2  04:30:10  -5.33  -3.85  -457.987038    3      1      
iter:   3  04:32:16  -5.63  -3.94  -457.988813    3      1      
iter:   4  04:34:20  -5.54  -4.09  -457.987573    3      1      
iter:   5  04:36:20  -5.57  -4.25  -457.988531    3      1      
iter:   6  04:38:25  -5.42  -4.59  -457.988581    3      1      
iter:   7  04:40:31  -6.04  -4.47  -457.988091    2      1      
iter:   8  04:42:30  -6.72  -4.62  -457.988108    2      1      
iter:   9  04:44:35  -6.75  -4.67  -457.988069    2      1      
iter:  10  04:46:38  -6.95  -4.95  -457.988162    3      1      
iter:  11  04:48:42  -7.00  -5.00  -457.988108    2      1      
iter:  12  04:50:39  -7.62  -5.06  -457.988158    2      1      

Converged after 12 iterations.

Dipole moment: (-61.896813, -49.109782, -0.391066) |e|*Ang

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

Kinetic:       +780.211150
Potential:     -744.602550
External:        +0.000000
XC:            -512.852698
Entropy (-ST):   -0.319720
Local:          +19.415800
--------------------------
Free energy:   -458.148018
Extrapolated:  -457.988158

Fermi level: -6.79637

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.10928    0.21291
  0   319     -7.10877    0.21286
  0   320     -6.78239    0.10336
  0   321     -6.74055    0.08088

  1   318     -7.12673    0.42869
  1   319     -7.10895    0.42575
  1   320     -6.76354    0.18607
  1   321     -6.58843    0.04939



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41625
  1 Sn   -0.00000    0.00624   -2.42985
  2 Sn   -0.00000    0.01020    1.44550
  3 O    -2.38660   -0.00169   -0.71258
  4 O     2.38660   -0.00169   -0.71258
  5 O     0.00000   -0.00776    0.01720
  6 O     0.00000   -0.00327    0.34465
  7 Sn   -0.00000    0.00585    0.70083
  8 Sn   -0.00000    0.01529    0.35224
  9 O    -0.91574    0.05510    0.03162
 10 O     0.91574    0.05510    0.03162
 11 O     0.00000   -0.00156   -0.36580
 12 O    -0.00000    0.00818   -0.00478
 13 Sn   -0.00000    0.00596    0.01208
 14 Sn    0.00000   -0.01783   -0.01097
 15 O    -0.01279    0.00034    0.00100
 16 O     0.01279    0.00034    0.00100
 17 O    -0.00000    0.02749    0.00291
 18 O    -0.00000    0.02229   -0.01177
 19 Sn    0.00000   -0.02244    0.03777
 20 Ir    0.00000   -0.23109   -0.10740
 21 O     0.07548   -0.06234   -0.10083
 22 O    -0.07548   -0.06234   -0.10083
 23 O    -0.00000    0.01739   -0.02646
 24 O    -0.00000    0.00044    1.38026
 25 Sn    0.00000   -0.01730   -2.39161
 26 Sn    0.00000   -0.00241    1.39688
 27 O    -2.40897   -0.02104   -0.72995
 28 O     2.40897   -0.02104   -0.72995
 29 O    -0.00000    0.00411   -0.02048
 30 O    -0.00000    0.00669    0.40246
 31 Sn    0.00000   -0.02664    0.70459
 32 Sn    0.00000   -0.10589    0.10928
 33 O    -0.97343   -0.05466    0.02807
 34 O     0.97343   -0.05466    0.02807
 35 O     0.00000   -0.05741   -0.47944
 36 O    -0.00000    0.00482   -0.00260
 37 Sn    0.00000   -0.01861   -0.02349
 38 Sn   -0.00000    0.00657   -0.00743
 39 O    -0.00181    0.01518   -0.00651
 40 O     0.00181    0.01518   -0.00651
 41 O     0.00000    0.00278    0.04185
 42 O     0.00000   -0.00994   -0.00726
 43 Sn    0.00000    0.00081    0.06097
 44 Sn   -0.00000    0.07596   -0.23846
 45 O    -0.06214   -0.06487    0.10605
 46 O     0.06214   -0.06487    0.10605
 47 O     0.00000   -0.02135   -0.04075
 48 O     0.00000   -0.00252    1.42005
 49 Sn   -0.00000    0.01102   -2.39806
 50 Sn    0.00000   -0.00770    1.43598
 51 O    -2.40855    0.02278   -0.72822
 52 O     2.40855    0.02278   -0.72822
 53 O    -0.00000    0.00290    0.03159
 54 O     0.00000   -0.00363    0.35086
 55 Sn   -0.00000    0.02147    0.71755
 56 Sn   -0.00000    0.07789    0.12756
 57 O    -0.98910   -0.01721    0.07358
 58 O     0.98910   -0.01721    0.07358
 59 O    -0.00000    0.03302   -0.40163
 60 O     0.00000   -0.02975   -0.00169
 61 Sn   -0.00000    0.02475   -0.00407
 62 Sn   -0.00000    0.00911    0.00333
 63 O     0.01121   -0.01521   -0.01350
 64 O    -0.01121   -0.01521   -0.01350
 65 O     0.00000   -0.03100    0.00107
 66 O     0.00000   -0.01164   -0.01537
 67 Sn   -0.00000    0.02947    0.06596
 68 Sn   -0.00000    0.11873    0.05234
 69 O    -0.02840   -0.04472    0.03880
 70 O     0.02840   -0.04472    0.03880
 71 O     0.00000   -0.00351   -0.02859
 72 N    -0.00000    0.25280   -0.12961
 73 N     0.00000   -0.22369    0.04839
 74 O    -0.00000    0.32443    0.16045

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.289449   27.180065    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.228683   27.486756    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.530815   24.145178    ( 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  05:22:04  -4.59   +inf  -457.979382    3      1      
iter:   2  05:24:08  -4.81  -3.57  -458.006486    4      1      
iter:   3  05:26:14  -5.38  -3.55  -457.990942    3      1      
iter:   4  05:28:18  -5.35  -4.14  -457.988350    3      1      
iter:   5  05:30:20  -6.35  -4.41  -457.990020    2      1      
iter:   6  05:32:22  -6.03  -4.45  -457.989310    3      1      
iter:   7  05:34:26  -6.01  -4.81  -457.989529    3      1      
iter:   8  05:36:21  -6.58  -4.70  -457.989400    3      1      
iter:   9  05:38:17  -7.11  -4.83  -457.989413    2      1      
iter:  10  05:40:13  -7.48  -4.94  -457.989342    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896710, -49.110864, -0.384743) |e|*Ang

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

Kinetic:       +779.854395
Potential:     -744.303439
External:        +0.000000
XC:            -512.792368
Entropy (-ST):   -0.319700
Local:          +19.411920
--------------------------
Free energy:   -458.149192
Extrapolated:  -457.989342

Fermi level: -6.79152

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.10457    0.21292
  0   319     -7.10405    0.21287
  0   320     -6.77723    0.10319
  0   321     -6.73587    0.08097

  1   318     -7.12200    0.42871
  1   319     -7.10424    0.42578
  1   320     -6.75877    0.18616
  1   321     -6.58345    0.04933



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41586
  1 Sn   -0.00000    0.00624   -2.42915
  2 Sn   -0.00000    0.01021    1.44625
  3 O    -2.38595   -0.00170   -0.71244
  4 O     2.38595   -0.00170   -0.71244
  5 O     0.00000   -0.00777    0.01638
  6 O     0.00000   -0.00327    0.34377
  7 Sn   -0.00000    0.00588    0.70145
  8 Sn   -0.00000    0.01531    0.35304
  9 O    -0.91593    0.05512    0.03119
 10 O     0.91593    0.05512    0.03119
 11 O     0.00000   -0.00161   -0.36635
 12 O    -0.00000    0.00821   -0.00479
 13 Sn   -0.00000    0.00594    0.01137
 14 Sn    0.00000   -0.01752   -0.01174
 15 O    -0.01282    0.00027    0.00097
 16 O     0.01282    0.00027    0.00097
 17 O    -0.00000    0.02724    0.00301
 18 O    -0.00000    0.02170   -0.01237
 19 Sn    0.00000   -0.02245    0.03984
 20 Ir    0.00000   -0.22896   -0.07599
 21 O     0.07288   -0.05906   -0.09648
 22 O    -0.07288   -0.05906   -0.09648
 23 O    -0.00000    0.01687   -0.02224
 24 O    -0.00000    0.00044    1.37986
 25 Sn    0.00000   -0.01729   -2.39092
 26 Sn    0.00000   -0.00241    1.39761
 27 O    -2.40832   -0.02104   -0.72982
 28 O     2.40832   -0.02104   -0.72982
 29 O    -0.00000    0.00412   -0.02129
 30 O    -0.00000    0.00670    0.40156
 31 Sn    0.00000   -0.02664    0.70527
 32 Sn    0.00000   -0.10589    0.11012
 33 O    -0.97361   -0.05470    0.02761
 34 O     0.97361   -0.05470    0.02761
 35 O     0.00000   -0.05741   -0.47998
 36 O    -0.00000    0.00489   -0.00304
 37 Sn    0.00000   -0.01855   -0.02314
 38 Sn   -0.00000    0.00641   -0.00790
 39 O    -0.00183    0.01512   -0.00668
 40 O     0.00183    0.01512   -0.00668
 41 O     0.00000    0.00314    0.04128
 42 O     0.00000   -0.00959   -0.00786
 43 Sn    0.00000    0.00099    0.06353
 44 Sn   -0.00000    0.07422   -0.23445
 45 O    -0.06026   -0.06410    0.10355
 46 O     0.06026   -0.06410    0.10355
 47 O     0.00000   -0.02128   -0.03672
 48 O     0.00000   -0.00255    1.41966
 49 Sn   -0.00000    0.01101   -2.39736
 50 Sn    0.00000   -0.00771    1.43671
 51 O    -2.40790    0.02278   -0.72809
 52 O     2.40790    0.02278   -0.72809
 53 O    -0.00000    0.00291    0.03080
 54 O     0.00000   -0.00363    0.34997
 55 Sn   -0.00000    0.02144    0.71822
 56 Sn   -0.00000    0.07786    0.12830
 57 O    -0.98927   -0.01719    0.07313
 58 O     0.98927   -0.01719    0.07313
 59 O    -0.00000    0.03307   -0.40211
 60 O     0.00000   -0.02974   -0.00188
 61 Sn   -0.00000    0.02434   -0.00435
 62 Sn   -0.00000    0.00894    0.00253
 63 O     0.01108   -0.01506   -0.01366
 64 O    -0.01108   -0.01506   -0.01366
 65 O     0.00000   -0.03071    0.00156
 66 O     0.00000   -0.01146   -0.01554
 67 Sn   -0.00000    0.02933    0.06749
 68 Sn   -0.00000    0.11713    0.05509
 69 O    -0.02801   -0.04407    0.03891
 70 O     0.02801   -0.04407    0.03891
 71 O     0.00000   -0.00313   -0.02552
 72 N    -0.00000    0.07230   -0.07074
 73 N     0.00000   -0.02736   -0.00010
 74 O    -0.00000    0.31824    0.13690

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.286531   27.179065    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.229212   27.485668    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.534465   24.146937    ( 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  06:16:14  -4.13   +inf  -457.994649    4      1      
iter:   2  06:18:23  -4.95  -3.70  -457.985202    3      1      
iter:   3  06:20:27  -5.44  -3.72  -457.989244    3      1      
iter:   4  06:22:29  -5.26  -3.90  -457.988883    3      1      
iter:   5  06:24:32  -5.30  -4.12  -457.990702    3      1      
iter:   6  06:26:36  -5.21  -4.39  -457.990030    3      1      
iter:   7  06:28:41  -5.71  -4.40  -457.989469    3      1      
iter:   8  06:30:41  -6.41  -4.50  -457.989328    2      1      
iter:   9  06:32:45  -6.51  -4.57  -457.989484    3      1      
iter:  10  06:34:47  -6.59  -4.83  -457.989749    3      1      
iter:  11  06:36:44  -7.15  -4.90  -457.989512    2      1      
iter:  12  06:38:42  -7.60  -4.94  -457.989643    2      1      

Converged after 12 iterations.

Dipole moment: (-61.896776, -49.106119, -0.394769) |e|*Ang

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

Kinetic:       +780.288780
Potential:     -744.656407
External:        +0.000000
XC:            -512.879528
Entropy (-ST):   -0.319769
Local:          +19.417396
--------------------------
Free energy:   -458.149528
Extrapolated:  -457.989643

Fermi level: -6.79933

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11235    0.21292
  0   319     -7.11184    0.21287
  0   320     -6.78489    0.10310
  0   321     -6.74392    0.08109

  1   318     -7.12979    0.42870
  1   319     -7.11202    0.42577
  1   320     -6.76667    0.18625
  1   321     -6.59114    0.04928



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41632
  1 Sn   -0.00000    0.00624   -2.42956
  2 Sn   -0.00000    0.01021    1.44583
  3 O    -2.38657   -0.00169   -0.71276
  4 O     2.38657   -0.00169   -0.71276
  5 O     0.00000   -0.00778    0.01681
  6 O     0.00000   -0.00328    0.34425
  7 Sn   -0.00000    0.00589    0.70139
  8 Sn   -0.00000    0.01536    0.35285
  9 O    -0.91579    0.05510    0.03148
 10 O     0.91579    0.05510    0.03148
 11 O     0.00000   -0.00169   -0.36628
 12 O    -0.00000    0.00821   -0.00499
 13 Sn   -0.00000    0.00598    0.01205
 14 Sn    0.00000   -0.01705   -0.01019
 15 O    -0.01281    0.00018    0.00099
 16 O     0.01281    0.00018    0.00099
 17 O    -0.00000    0.02634    0.00345
 18 O    -0.00000    0.02091   -0.01209
 19 Sn    0.00000   -0.02167    0.03858
 20 Ir    0.00000   -0.22494   -0.01043
 21 O     0.06930   -0.05539   -0.09232
 22 O    -0.06930   -0.05539   -0.09232
 23 O    -0.00000    0.01584   -0.02647
 24 O    -0.00000    0.00044    1.38031
 25 Sn    0.00000   -0.01730   -2.39131
 26 Sn    0.00000   -0.00241    1.39722
 27 O    -2.40894   -0.02104   -0.73014
 28 O     2.40894   -0.02104   -0.73014
 29 O    -0.00000    0.00412   -0.02088
 30 O    -0.00000    0.00669    0.40204
 31 Sn    0.00000   -0.02659    0.70526
 32 Sn    0.00000   -0.10591    0.11015
 33 O    -0.97345   -0.05472    0.02787
 34 O     0.97345   -0.05472    0.02787
 35 O     0.00000   -0.05734   -0.47999
 36 O    -0.00000    0.00490   -0.00347
 37 Sn    0.00000   -0.01805   -0.02156
 38 Sn   -0.00000    0.00618   -0.00610
 39 O    -0.00182    0.01501   -0.00694
 40 O     0.00182    0.01501   -0.00694
 41 O     0.00000    0.00361    0.03986
 42 O     0.00000   -0.00936   -0.00778
 43 Sn    0.00000    0.00166    0.06132
 44 Sn   -0.00000    0.07087   -0.23635
 45 O    -0.05820   -0.06135    0.10067
 46 O     0.05820   -0.06135    0.10067
 47 O     0.00000   -0.02051   -0.04073
 48 O     0.00000   -0.00252    1.42012
 49 Sn   -0.00000    0.01102   -2.39776
 50 Sn    0.00000   -0.00770    1.43630
 51 O    -2.40852    0.02278   -0.72841
 52 O     2.40852    0.02278   -0.72841
 53 O    -0.00000    0.00291    0.03120
 54 O     0.00000   -0.00361    0.35048
 55 Sn   -0.00000    0.02138    0.71817
 56 Sn   -0.00000    0.07783    0.12813
 57 O    -0.98911   -0.01715    0.07339
 58 O     0.98911   -0.01715    0.07339
 59 O    -0.00000    0.03309   -0.40205
 60 O     0.00000   -0.02964   -0.00192
 61 Sn   -0.00000    0.02358   -0.00328
 62 Sn   -0.00000    0.00868    0.00363
 63 O     0.01117   -0.01482   -0.01373
 64 O    -0.01117   -0.01482   -0.01373
 65 O     0.00000   -0.03011    0.00148
 66 O     0.00000   -0.01094   -0.01519
 67 Sn   -0.00000    0.02785    0.06627
 68 Sn   -0.00000    0.11455    0.05381
 69 O    -0.02826   -0.04354    0.03881
 70 O     0.02826   -0.04354    0.03881
 71 O     0.00000   -0.00284   -0.02865
 72 N    -0.00000    0.53398   -0.20484
 73 N     0.00000   -0.49213    0.12493
 74 O    -0.00000    0.29045    0.04889

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.286535   27.176981    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.226415   27.485337    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.538458   24.148432    ( 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  -4.05   +inf  -457.975128    3      1      
iter:   2  07:14:38  -4.15  -3.22  -458.036643    4      1      
iter:   3  07:16:46  -4.72  -3.22  -457.999402    4      1      
iter:   4  07:18:57  -4.91  -3.72  -457.994078    3      1      
iter:   5  07:21:06  -5.05  -3.95  -457.992743    3      1      
iter:   6  07:23:17  -5.18  -4.21  -457.991783    3      1      
iter:   7  07:25:26  -5.40  -4.44  -457.991548    3      1      
iter:   8  07:27:36  -5.90  -4.40  -457.991946    3      1      
iter:   9  07:29:47  -6.48  -4.51  -457.991345    3      1      
iter:  10  07:31:57  -6.69  -4.53  -457.992034    2      1      
iter:  11  07:34:08  -6.66  -4.70  -457.991580    3      1      
iter:  12  07:36:17  -7.28  -4.87  -457.991646    2      1      
iter:  13  07:38:27  -7.04  -4.92  -457.991631    3      1      
iter:  14  07:40:35  -7.57  -5.26  -457.991665    2      1      

Converged after 14 iterations.

Dipole moment: (-61.896620, -49.105554, -0.391899) |e|*Ang

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

Kinetic:       +779.622174
Potential:     -744.111598
External:        +0.000000
XC:            -512.757886
Entropy (-ST):   -0.320062
Local:          +19.415676
--------------------------
Free energy:   -458.151696
Extrapolated:  -457.991665

Fermi level: -6.79736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11006    0.21289
  0   319     -7.10955    0.21284
  0   320     -6.78242    0.10283
  0   321     -6.74231    0.08128

  1   318     -7.12750    0.42866
  1   319     -7.10973    0.42571
  1   320     -6.76493    0.18650
  1   321     -6.58908    0.04924



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41713
  1 Sn   -0.00000    0.00624   -2.42799
  2 Sn   -0.00000    0.01021    1.44892
  3 O    -2.38604   -0.00170   -0.71108
  4 O     2.38604   -0.00170   -0.71108
  5 O     0.00000   -0.00778    0.01674
  6 O     0.00000   -0.00329    0.34388
  7 Sn   -0.00000    0.00591    0.70216
  8 Sn   -0.00000    0.01541    0.35363
  9 O    -0.91591    0.05513    0.03158
 10 O     0.91591    0.05513    0.03158
 11 O     0.00000   -0.00178   -0.36662
 12 O    -0.00000    0.00823   -0.00480
 13 Sn   -0.00000    0.00614    0.01162
 14 Sn    0.00000   -0.01655   -0.01063
 15 O    -0.01284    0.00002    0.00080
 16 O     0.01284    0.00002    0.00080
 17 O    -0.00000    0.02547    0.00382
 18 O    -0.00000    0.02000   -0.01302
 19 Sn    0.00000   -0.02107    0.03720
 20 Ir    0.00000   -0.21825    0.02940
 21 O     0.06538   -0.05026   -0.09048
 22 O    -0.06538   -0.05026   -0.09048
 23 O    -0.00000    0.01463   -0.02614
 24 O    -0.00000    0.00044    1.38114
 25 Sn    0.00000   -0.01730   -2.38975
 26 Sn    0.00000   -0.00241    1.40031
 27 O    -2.40841   -0.02104   -0.72846
 28 O     2.40841   -0.02104   -0.72846
 29 O    -0.00000    0.00412   -0.02094
 30 O    -0.00000    0.00669    0.40163
 31 Sn    0.00000   -0.02656    0.70609
 32 Sn    0.00000   -0.10587    0.11095
 33 O    -0.97354   -0.05478    0.02795
 34 O     0.97354   -0.05478    0.02795
 35 O     0.00000   -0.05731   -0.48034
 36 O    -0.00000    0.00501   -0.00377
 37 Sn    0.00000   -0.01771   -0.02095
 38 Sn   -0.00000    0.00577   -0.00631
 39 O    -0.00183    0.01495   -0.00740
 40 O     0.00183    0.01495   -0.00740
 41 O    -0.00000    0.00418    0.03882
 42 O     0.00000   -0.00874   -0.00946
 43 Sn    0.00000    0.00147    0.06045
 44 Sn   -0.00000    0.06806   -0.23814
 45 O    -0.05561   -0.06030    0.09387
 46 O     0.05561   -0.06030    0.09387
 47 O     0.00000   -0.01982   -0.04045
 48 O     0.00000   -0.00252    1.42094
 49 Sn   -0.00000    0.01101   -2.39617
 50 Sn    0.00000   -0.00771    1.43938
 51 O    -2.40799    0.02278   -0.72672
 52 O     2.40799    0.02278   -0.72672
 53 O    -0.00000    0.00291    0.03114
 54 O     0.00000   -0.00360    0.35011
 55 Sn   -0.00000    0.02131    0.71910
 56 Sn   -0.00000    0.07773    0.12873
 57 O    -0.98919   -0.01711    0.07351
 58 O     0.98919   -0.01711    0.07351
 59 O    -0.00000    0.03316   -0.40234
 60 O     0.00000   -0.02962   -0.00183
 61 Sn   -0.00000    0.02275   -0.00365
 62 Sn   -0.00000    0.00858    0.00289
 63 O     0.01111   -0.01456   -0.01413
 64 O    -0.01111   -0.01456   -0.01413
 65 O     0.00000   -0.02954    0.00208
 66 O     0.00000   -0.01072   -0.01611
 67 Sn   -0.00000    0.02740    0.06438
 68 Sn   -0.00000    0.11105    0.05008
 69 O    -0.02752   -0.04235    0.03571
 70 O     0.02752   -0.04235    0.03571
 71 O     0.00000   -0.00228   -0.02911
 72 N    -0.00000    0.08475   -0.05616
 73 N     0.00000   -0.03100   -0.00278
 74 O    -0.00000    0.28297    0.00719

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.283456   27.175683    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.226372   27.484076    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.542883   24.149812    ( 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  08:03:52  -4.10   +inf  -457.999667    4      1      
iter:   2  08:05:56  -4.86  -3.67  -457.985198    3      1      
iter:   3  08:08:00  -5.38  -3.68  -457.991882    3      1      
iter:   4  08:10:02  -5.36  -3.98  -457.991311    3      1      
iter:   5  08:12:06  -5.40  -4.14  -457.993326    3      1      
iter:   6  08:14:09  -5.31  -4.38  -457.992192    3      1      
iter:   7  08:16:11  -5.85  -4.46  -457.991859    3      1      
iter:   8  08:18:15  -6.40  -4.52  -457.991881    2      1      
iter:   9  08:20:20  -6.57  -4.61  -457.992015    3      1      
iter:  10  08:22:22  -6.88  -4.88  -457.992175    3      1      
iter:  11  08:24:26  -6.98  -4.91  -457.992134    3      1      
iter:  12  08:26:29  -7.61  -4.99  -457.992134    2      1      

Converged after 12 iterations.

Dipole moment: (-61.896714, -49.102620, -0.397222) |e|*Ang

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

Kinetic:       +779.997843
Potential:     -744.414992
External:        +0.000000
XC:            -512.833341
Entropy (-ST):   -0.319974
Local:          +19.418343
--------------------------
Free energy:   -458.152121
Extrapolated:  -457.992134

Fermi level: -6.80148

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11433    0.21290
  0   319     -7.11382    0.21285
  0   320     -6.78637    0.10273
  0   321     -6.74665    0.08139

  1   318     -7.13177    0.42868
  1   319     -7.11401    0.42574
  1   320     -6.76911    0.18656
  1   321     -6.59303    0.04916



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41622
  1 Sn   -0.00000    0.00625   -2.42907
  2 Sn   -0.00000    0.01021    1.44646
  3 O    -2.38658   -0.00169   -0.71271
  4 O     2.38658   -0.00169   -0.71271
  5 O     0.00000   -0.00779    0.01650
  6 O     0.00000   -0.00330    0.34382
  7 Sn   -0.00000    0.00595    0.70187
  8 Sn   -0.00000    0.01546    0.35349
  9 O    -0.91583    0.05508    0.03133
 10 O     0.91583    0.05508    0.03133
 11 O     0.00000   -0.00187   -0.36677
 12 O    -0.00000    0.00824   -0.00519
 13 Sn   -0.00000    0.00626    0.01163
 14 Sn    0.00000   -0.01598   -0.00952
 15 O    -0.01287   -0.00007    0.00107
 16 O     0.01287   -0.00007    0.00107
 17 O    -0.00000    0.02475    0.00405
 18 O    -0.00000    0.01907   -0.01228
 19 Sn    0.00000   -0.02059    0.03909
 20 Ir    0.00000   -0.21278    0.07993
 21 O     0.06124   -0.04651   -0.08137
 22 O    -0.06124   -0.04651   -0.08137
 23 O    -0.00000    0.01364   -0.02668
 24 O    -0.00000    0.00044    1.38021
 25 Sn    0.00000   -0.01730   -2.39082
 26 Sn    0.00000   -0.00242    1.39787
 27 O    -2.40894   -0.02104   -0.73009
 28 O     2.40894   -0.02104   -0.73009
 29 O    -0.00000    0.00412   -0.02119
 30 O    -0.00000    0.00670    0.40157
 31 Sn    0.00000   -0.02653    0.70589
 32 Sn    0.00000   -0.10594    0.11106
 33 O    -0.97343   -0.05478    0.02766
 34 O     0.97343   -0.05478    0.02766
 35 O     0.00000   -0.05724   -0.48054
 36 O    -0.00000    0.00504   -0.00439
 37 Sn    0.00000   -0.01745   -0.01935
 38 Sn   -0.00000    0.00562   -0.00475
 39 O    -0.00186    0.01480   -0.00740
 40 O     0.00186    0.01480   -0.00740
 41 O    -0.00000    0.00482    0.03764
 42 O     0.00000   -0.00851   -0.00854
 43 Sn    0.00000    0.00262    0.06123
 44 Sn   -0.00000    0.06429   -0.23533
 45 O    -0.05260   -0.05624    0.09264
 46 O     0.05260   -0.05624    0.09264
 47 O     0.00000   -0.01932   -0.04094
 48 O     0.00000   -0.00252    1.42002
 49 Sn   -0.00000    0.01101   -2.39727
 50 Sn    0.00000   -0.00770    1.43692
 51 O    -2.40852    0.02278   -0.72835
 52 O     2.40852    0.02278   -0.72835
 53 O    -0.00000    0.00292    0.03090
 54 O     0.00000   -0.00360    0.35007
 55 Sn   -0.00000    0.02125    0.71873
 56 Sn   -0.00000    0.07776    0.12864
 57 O    -0.98911   -0.01707    0.07320
 58 O     0.98911   -0.01707    0.07320
 59 O    -0.00000    0.03319   -0.40246
 60 O     0.00000   -0.02951   -0.00198
 61 Sn   -0.00000    0.02197   -0.00254
 62 Sn   -0.00000    0.00814    0.00361
 63 O     0.01114   -0.01428   -0.01389
 64 O    -0.01114   -0.01428   -0.01389
 65 O     0.00000   -0.02901    0.00247
 66 O     0.00000   -0.01009   -0.01489
 67 Sn   -0.00000    0.02578    0.06607
 68 Sn   -0.00000    0.10848    0.05394
 69 O    -0.02801   -0.04184    0.03832
 70 O     0.02801   -0.04184    0.03832
 71 O     0.00000   -0.00185   -0.02901
 72 N    -0.00000    0.50241   -0.17350
 73 N     0.00000   -0.44747    0.11421
 74 O    -0.00000    0.28838   -0.04916

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.281848   27.173715    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.224341   27.483174    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.547977   24.150895    ( 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  -4.17   +inf  -457.984623    2      1      
iter:   2  08:55:06  -4.76  -3.65  -458.008176    3      1      
iter:   3  08:57:16  -5.37  -3.62  -457.994519    3      1      
iter:   4  08:59:27  -5.49  -4.28  -457.992836    3      1      
iter:   5  09:01:36  -6.42  -4.48  -457.994222    2      1      
iter:   6  09:03:46  -6.20  -4.56  -457.993669    3      1      
iter:   7  09:05:53  -6.31  -4.85  -457.993947    2      1      
iter:   8  09:08:01  -6.80  -4.81  -457.993904    2      1      
iter:   9  09:10:04  -7.19  -4.97  -457.993884    2      1      
iter:  10  09:12:05  -7.66  -5.08  -457.993775    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896630, -49.102517, -0.394100) |e|*Ang

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

Kinetic:       +779.765883
Potential:     -744.218105
External:        +0.000000
XC:            -512.797378
Entropy (-ST):   -0.320135
Local:          +19.415892
--------------------------
Free energy:   -458.153843
Extrapolated:  -457.993775

Fermi level: -6.79944

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11213    0.21289
  0   319     -7.11161    0.21284
  0   320     -6.78378    0.10243
  0   321     -6.74496    0.08157

  1   318     -7.12955    0.42865
  1   319     -7.11180    0.42571
  1   320     -6.76727    0.18679
  1   321     -6.59084    0.04910



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41597
  1 Sn   -0.00000    0.00624   -2.42851
  2 Sn   -0.00000    0.01022    1.44705
  3 O    -2.38613   -0.00170   -0.71255
  4 O     2.38613   -0.00170   -0.71255
  5 O     0.00000   -0.00781    0.01574
  6 O     0.00000   -0.00332    0.34296
  7 Sn   -0.00000    0.00600    0.70238
  8 Sn   -0.00000    0.01551    0.35423
  9 O    -0.91602    0.05509    0.03089
 10 O     0.91602    0.05509    0.03089
 11 O     0.00000   -0.00198   -0.36732
 12 O    -0.00000    0.00825   -0.00521
 13 Sn   -0.00000    0.00662    0.01054
 14 Sn    0.00000   -0.01533   -0.01016
 15 O    -0.01293   -0.00024    0.00107
 16 O     0.01293   -0.00024    0.00107
 17 O    -0.00000    0.02409    0.00384
 18 O    -0.00000    0.01792   -0.01285
 19 Sn    0.00000   -0.02028    0.04103
 20 Ir    0.00000   -0.20589    0.10654
 21 O     0.05614   -0.04106   -0.07392
 22 O    -0.05614   -0.04106   -0.07392
 23 O    -0.00000    0.01205   -0.02384
 24 O    -0.00000    0.00044    1.37997
 25 Sn    0.00000   -0.01728   -2.39026
 26 Sn    0.00000   -0.00241    1.39845
 27 O    -2.40850   -0.02104   -0.72994
 28 O     2.40850   -0.02104   -0.72994
 29 O    -0.00000    0.00413   -0.02194
 30 O    -0.00000    0.00671    0.40069
 31 Sn    0.00000   -0.02651    0.70649
 32 Sn    0.00000   -0.10596    0.11182
 33 O    -0.97360   -0.05484    0.02717
 34 O     0.97360   -0.05484    0.02717
 35 O     0.00000   -0.05721   -0.48112
 36 O    -0.00000    0.00517   -0.00493
 37 Sn    0.00000   -0.01749   -0.01846
 38 Sn   -0.00000    0.00521   -0.00492
 39 O    -0.00191    0.01468   -0.00771
 40 O     0.00191    0.01468   -0.00771
 41 O    -0.00000    0.00553    0.03668
 42 O     0.00000   -0.00788   -0.00954
 43 Sn    0.00000    0.00316    0.06280
 44 Sn   -0.00000    0.06099   -0.23296
 45 O    -0.04860   -0.05329    0.08659
 46 O     0.04860   -0.05329    0.08659
 47 O     0.00000   -0.01864   -0.03833
 48 O     0.00000   -0.00254    1.41978
 49 Sn   -0.00000    0.01100   -2.39670
 50 Sn    0.00000   -0.00771    1.43749
 51 O    -2.40808    0.02278   -0.72821
 52 O     2.40808    0.02278   -0.72821
 53 O    -0.00000    0.00293    0.03017
 54 O     0.00000   -0.00359    0.34921
 55 Sn   -0.00000    0.02117    0.71932
 56 Sn   -0.00000    0.07772    0.12918
 57 O    -0.98927   -0.01702    0.07274
 58 O     0.98927   -0.01702    0.07274
 59 O    -0.00000    0.03328   -0.40293
 60 O     0.00000   -0.02947   -0.00200
 61 Sn   -0.00000    0.02107   -0.00280
 62 Sn   -0.00000    0.00787    0.00268
 63 O     0.01102   -0.01394   -0.01411
 64 O    -0.01102   -0.01394   -0.01411
 65 O     0.00000   -0.02838    0.00345
 66 O     0.00000   -0.00966   -0.01500
 67 Sn   -0.00000    0.02501    0.06723
 68 Sn   -0.00000    0.10492    0.05576
 69 O    -0.02766   -0.04055    0.03779
 70 O     0.02766   -0.04055    0.03779
 71 O     0.00000   -0.00103   -0.02709
 72 N    -0.00000    0.39895   -0.12446
 73 N     0.00000   -0.33424    0.09768
 74 O    -0.00000    0.29978   -0.07406

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.279545   27.171620    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.222086   27.482180    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.554301   24.151646    ( 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  09:37:27  -4.03   +inf  -457.992132    2      1      
iter:   2  09:39:35  -4.99  -4.08  -457.999969    3      1      
iter:   3  09:41:43  -5.61  -4.05  -457.995418    3      1      
iter:   4  09:43:54  -5.82  -4.53  -457.995546    2      1      
iter:   5  09:46:03  -6.14  -4.69  -457.995843    2      1      
iter:   6  09:48:14  -6.42  -4.78  -457.995536    2      1      
iter:   7  09:50:25  -6.68  -4.97  -457.995644    2      1      
iter:   8  09:52:34  -7.10  -5.20  -457.995579    2      1      
iter:   9  09:54:43  -7.87  -5.29  -457.995563    2      1      

Converged after 9 iterations.

Dipole moment: (-61.896627, -49.100719, -0.396046) |e|*Ang

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

Kinetic:       +779.678886
Potential:     -744.148956
External:        +0.000000
XC:            -512.782063
Entropy (-ST):   -0.320185
Local:          +19.416664
--------------------------
Free energy:   -458.155655
Extrapolated:  -457.995563

Fermi level: -6.80097

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11353    0.21288
  0   319     -7.11302    0.21283
  0   320     -6.78514    0.10233
  0   321     -6.74682    0.08174

  1   318     -7.13097    0.42864
  1   319     -7.11320    0.42569
  1   320     -6.76894    0.18694
  1   321     -6.59219    0.04902



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41593
  1 Sn   -0.00000    0.00625   -2.42857
  2 Sn   -0.00000    0.01022    1.44737
  3 O    -2.38600   -0.00170   -0.71213
  4 O     2.38600   -0.00170   -0.71213
  5 O     0.00000   -0.00782    0.01612
  6 O     0.00000   -0.00333    0.34326
  7 Sn   -0.00000    0.00604    0.70237
  8 Sn   -0.00000    0.01557    0.35433
  9 O    -0.91596    0.05505    0.03107
 10 O     0.91596    0.05505    0.03107
 11 O     0.00000   -0.00211   -0.36730
 12 O    -0.00000    0.00825   -0.00542
 13 Sn   -0.00000    0.00715    0.00988
 14 Sn    0.00000   -0.01454   -0.00996
 15 O    -0.01296   -0.00045    0.00113
 16 O     0.01296   -0.00045    0.00113
 17 O    -0.00000    0.02283    0.00369
 18 O    -0.00000    0.01656   -0.01296
 19 Sn    0.00000   -0.01939    0.04133
 20 Ir    0.00000   -0.19520    0.12406
 21 O     0.05009   -0.03500   -0.06622
 22 O    -0.05009   -0.03500   -0.06622
 23 O    -0.00000    0.01015   -0.02470
 24 O    -0.00000    0.00044    1.37992
 25 Sn    0.00000   -0.01729   -2.39031
 26 Sn    0.00000   -0.00242    1.39878
 27 O    -2.40836   -0.02104   -0.72952
 28 O     2.40836   -0.02104   -0.72952
 29 O    -0.00000    0.00413   -0.02157
 30 O    -0.00000    0.00671    0.40097
 31 Sn    0.00000   -0.02646    0.70657
 32 Sn    0.00000   -0.10600    0.11204
 33 O    -0.97350   -0.05486    0.02730
 34 O     0.97350   -0.05486    0.02730
 35 O     0.00000   -0.05712   -0.48117
 36 O    -0.00000    0.00527   -0.00534
 37 Sn    0.00000   -0.01732   -0.01715
 38 Sn   -0.00000    0.00475   -0.00427
 39 O    -0.00193    0.01452   -0.00807
 40 O     0.00193    0.01452   -0.00807
 41 O    -0.00000    0.00637    0.03520
 42 O     0.00000   -0.00726   -0.01037
 43 Sn    0.00000    0.00380    0.06194
 44 Sn   -0.00000    0.05651   -0.23362
 45 O    -0.04411   -0.04882    0.07996
 46 O     0.04411   -0.04882    0.07996
 47 O     0.00000   -0.01770   -0.03913
 48 O     0.00000   -0.00253    1.41973
 49 Sn   -0.00000    0.01100   -2.39675
 50 Sn    0.00000   -0.00771    1.43780
 51 O    -2.40795    0.02278   -0.72778
 52 O     2.40795    0.02278   -0.72778
 53 O    -0.00000    0.00293    0.03054
 54 O     0.00000   -0.00358    0.34953
 55 Sn   -0.00000    0.02107    0.71936
 56 Sn   -0.00000    0.07769    0.12910
 57 O    -0.98919   -0.01696    0.07290
 58 O     0.98919   -0.01696    0.07290
 59 O    -0.00000    0.03334   -0.40287
 60 O     0.00000   -0.02936   -0.00176
 61 Sn   -0.00000    0.01987   -0.00266
 62 Sn   -0.00000    0.00750    0.00230
 63 O     0.01106   -0.01353   -0.01424
 64 O    -0.01106   -0.01353   -0.01424
 65 O     0.00000   -0.02756    0.00421
 66 O     0.00000   -0.00904   -0.01490
 67 Sn   -0.00000    0.02350    0.06704
 68 Sn   -0.00000    0.10037    0.05555
 69 O    -0.02769   -0.03922    0.03752
 70 O     0.02769   -0.03922    0.03752
 71 O     0.00000   -0.00011   -0.02772
 72 N    -0.00000    0.35918   -0.10335
 73 N     0.00000   -0.30703    0.09720
 74 O    -0.00000    0.27114   -0.10643

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.278208   27.168787    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.217588   27.481559    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.561703   24.151467    ( 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  -3.74   +inf  -457.989644    3      1      
iter:   2  10:21:54  -4.41  -3.44  -458.018637    4      1      
iter:   3  10:24:04  -5.11  -3.45  -458.002068    3      1      
iter:   4  10:26:14  -4.94  -3.83  -457.997772    3      1      
iter:   5  10:28:23  -5.58  -4.13  -458.000653    2      1      
iter:   6  10:30:31  -5.35  -4.09  -457.998453    3      1      
iter:   7  10:32:38  -5.34  -4.41  -457.998809    3      1      
iter:   8  10:34:41  -5.85  -4.34  -457.998228    3      1      
iter:   9  10:36:41  -6.53  -4.48  -457.998254    2      1      
iter:  10  10:38:38  -6.74  -4.57  -457.998083    3      1      
iter:  11  10:40:32  -6.74  -4.70  -457.997906    3      1      
iter:  12  10:42:34  -7.12  -4.88  -457.997843    2      1      
iter:  13  10:44:31  -6.95  -4.94  -457.997955    2      1      
iter:  14  10:46:15  -7.59  -5.23  -457.997891    2      1      

Converged after 14 iterations.

Dipole moment: (-61.896568, -49.100384, -0.394229) |e|*Ang

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

Kinetic:       +779.139796
Potential:     -743.722301
External:        +0.000000
XC:            -512.671070
Entropy (-ST):   -0.320128
Local:          +19.415748
--------------------------
Free energy:   -458.157955
Extrapolated:  -457.997891

Fermi level: -6.79932

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11180    0.21287
  0   319     -7.11128    0.21282
  0   320     -6.78330    0.10223
  0   321     -6.74552    0.08192

  1   318     -7.12924    0.42862
  1   319     -7.11146    0.42567
  1   320     -6.76745    0.18710
  1   321     -6.59029    0.04891



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41685
  1 Sn   -0.00000    0.00625   -2.42751
  2 Sn   -0.00000    0.01022    1.44966
  3 O    -2.38582   -0.00170   -0.71111
  4 O     2.38582   -0.00170   -0.71111
  5 O     0.00000   -0.00783    0.01634
  6 O     0.00000   -0.00335    0.34346
  7 Sn   -0.00000    0.00609    0.70228
  8 Sn   -0.00000    0.01568    0.35434
  9 O    -0.91595    0.05500    0.03134
 10 O     0.91595    0.05500    0.03134
 11 O     0.00000   -0.00226   -0.36702
 12 O    -0.00000    0.00836   -0.00539
 13 Sn   -0.00000    0.00806    0.00903
 14 Sn    0.00000   -0.01370   -0.01036
 15 O    -0.01306   -0.00071    0.00148
 16 O     0.01306   -0.00071    0.00148
 17 O    -0.00000    0.02054    0.00358
 18 O    -0.00000    0.01503   -0.01270
 19 Sn    0.00000   -0.01838    0.03787
 20 Ir    0.00000   -0.17254    0.10191
 21 O     0.04512   -0.02918   -0.06165
 22 O    -0.04512   -0.02918   -0.06165
 23 O    -0.00000    0.00888   -0.02667
 24 O    -0.00000    0.00044    1.38085
 25 Sn    0.00000   -0.01729   -2.38924
 26 Sn    0.00000   -0.00242    1.40107
 27 O    -2.40819   -0.02104   -0.72850
 28 O     2.40819   -0.02104   -0.72850
 29 O    -0.00000    0.00414   -0.02134
 30 O    -0.00000    0.00672    0.40115
 31 Sn    0.00000   -0.02641    0.70661
 32 Sn    0.00000   -0.10604    0.11200
 33 O    -0.97344   -0.05487    0.02753
 34 O     0.97344   -0.05487    0.02753
 35 O     0.00000   -0.05702   -0.48092
 36 O    -0.00000    0.00539   -0.00527
 37 Sn    0.00000   -0.01711   -0.01663
 38 Sn   -0.00000    0.00419   -0.00409
 39 O    -0.00195    0.01443   -0.00816
 40 O     0.00195    0.01443   -0.00816
 41 O    -0.00000    0.00745    0.03422
 42 O     0.00000   -0.00652   -0.01069
 43 Sn    0.00000    0.00429    0.06000
 44 Sn   -0.00000    0.05097   -0.23675
 45 O    -0.04040   -0.04487    0.07213
 46 O     0.04040   -0.04487    0.07213
 47 O     0.00000   -0.01690   -0.04086
 48 O     0.00000   -0.00254    1.42066
 49 Sn   -0.00000    0.01099   -2.39568
 50 Sn    0.00000   -0.00772    1.44007
 51 O    -2.40777    0.02278   -0.72676
 52 O     2.40777    0.02278   -0.72676
 53 O    -0.00000    0.00293    0.03077
 54 O     0.00000   -0.00358    0.34976
 55 Sn   -0.00000    0.02098    0.71942
 56 Sn   -0.00000    0.07762    0.12872
 57 O    -0.98918   -0.01689    0.07320
 58 O     0.98918   -0.01689    0.07320
 59 O    -0.00000    0.03341   -0.40254
 60 O     0.00000   -0.02932   -0.00102
 61 Sn   -0.00000    0.01843   -0.00307
 62 Sn   -0.00000    0.00721    0.00141
 63 O     0.01109   -0.01313   -0.01412
 64 O    -0.01109   -0.01313   -0.01412
 65 O     0.00000   -0.02656    0.00628
 66 O     0.00000   -0.00835   -0.01460
 67 Sn   -0.00000    0.02167    0.06377
 68 Sn   -0.00000    0.09353    0.04812
 69 O    -0.02734   -0.03792    0.03537
 70 O     0.02734   -0.03792    0.03537
 71 O     0.00000    0.00059   -0.02975
 72 N     0.00000   -0.14955    0.03596
 73 N    -0.00000    0.14288   -0.05405
 74 O    -0.00000    0.24290   -0.08609

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.269872   27.167410    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.218346   27.478810    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.570822   24.150751    ( 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  10:59:45  -3.29   +inf  -458.068369    4      1      
iter:   2  11:01:54  -3.74  -2.99  -457.977810    4      1      
iter:   3  11:04:00  -4.34  -2.99  -458.011384    4      1      
iter:   4  11:06:11  -4.60  -3.44  -457.998609    2      1      
iter:   5  11:08:19  -4.40  -3.63  -457.998289    3      1      
iter:   6  11:10:27  -4.28  -3.91  -458.000194    4      1      
iter:   7  11:12:35  -4.81  -3.80  -457.994453    2      1      
iter:   8  11:14:39  -5.24  -3.97  -457.995304    3      1      
iter:   9  11:16:38  -5.68  -4.13  -457.994922    3      1      
iter:  10  11:18:35  -5.82  -4.20  -457.995499    3      1      
iter:  11  11:20:33  -5.82  -4.44  -457.995445    3      1      
iter:  12  11:22:31  -6.23  -4.52  -457.995530    3      1      
iter:  13  11:24:27  -6.84  -4.71  -457.995380    2      1      
iter:  14  11:26:26  -7.11  -4.79  -457.995384    3      1      
iter:  15  11:28:23  -7.37  -4.90  -457.995204    2      1      
iter:  16  11:30:06  -7.46  -4.98  -457.995403    3      1      

Converged after 16 iterations.

Dipole moment: (-61.896686, -49.099571, -0.394044) |e|*Ang

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

Kinetic:       +780.709392
Potential:     -744.976929
External:        +0.000000
XC:            -512.985706
Entropy (-ST):   -0.319682
Local:          +19.417681
--------------------------
Free energy:   -458.155244
Extrapolated:  -457.995403

Fermi level: -6.79883

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11179    0.21291
  0   319     -7.11128    0.21287
  0   320     -6.78286    0.10226
  0   321     -6.74523    0.08203

  1   318     -7.12923    0.42870
  1   319     -7.11147    0.42576
  1   320     -6.76695    0.18710
  1   321     -6.58942    0.04874



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41476
  1 Sn   -0.00000    0.00626   -2.42923
  2 Sn   -0.00000    0.01023    1.44663
  3 O    -2.38588   -0.00170   -0.71279
  4 O     2.38588   -0.00170   -0.71279
  5 O     0.00000   -0.00785    0.01611
  6 O     0.00000   -0.00337    0.34339
  7 Sn   -0.00000    0.00617    0.70178
  8 Sn   -0.00000    0.01578    0.35408
  9 O    -0.91599    0.05492    0.03124
 10 O     0.91599    0.05492    0.03124
 11 O     0.00000   -0.00244   -0.36672
 12 O    -0.00000    0.00840   -0.00548
 13 Sn   -0.00000    0.00916    0.00767
 14 Sn    0.00000   -0.01260   -0.01081
 15 O    -0.01308   -0.00087    0.00225
 16 O     0.01308   -0.00087    0.00225
 17 O    -0.00000    0.01847    0.00368
 18 O    -0.00000    0.01319   -0.01238
 19 Sn    0.00000   -0.01778    0.04323
 20 Ir    0.00000   -0.15117    0.07263
 21 O     0.03780   -0.02235   -0.04740
 22 O    -0.03780   -0.02235   -0.04740
 23 O    -0.00000    0.00750   -0.02052
 24 O    -0.00000    0.00044    1.37875
 25 Sn    0.00000   -0.01728   -2.39094
 26 Sn    0.00000   -0.00243    1.39805
 27 O    -2.40824   -0.02104   -0.73019
 28 O     2.40824   -0.02104   -0.73019
 29 O    -0.00000    0.00416   -0.02156
 30 O    -0.00000    0.00675    0.40107
 31 Sn    0.00000   -0.02637    0.70627
 32 Sn    0.00000   -0.10618    0.11186
 33 O    -0.97344   -0.05486    0.02736
 34 O     0.97344   -0.05486    0.02736
 35 O     0.00000   -0.05690   -0.48070
 36 O    -0.00000    0.00553   -0.00551
 37 Sn    0.00000   -0.01711   -0.01553
 38 Sn   -0.00000    0.00372   -0.00369
 39 O    -0.00194    0.01414   -0.00790
 40 O     0.00194    0.01414   -0.00790
 41 O    -0.00000    0.00851    0.03278
 42 O     0.00000   -0.00588   -0.01073
 43 Sn    0.00000    0.00596    0.06513
 44 Sn   -0.00000    0.04385   -0.22840
 45 O    -0.03416   -0.03736    0.06848
 46 O     0.03416   -0.03736    0.06848
 47 O     0.00000   -0.01669   -0.03505
 48 O     0.00000   -0.00251    1.41857
 49 Sn   -0.00000    0.01099   -2.39740
 50 Sn    0.00000   -0.00771    1.43702
 51 O    -2.40782    0.02278   -0.72844
 52 O     2.40782    0.02278   -0.72844
 53 O    -0.00000    0.00293    0.03055
 54 O     0.00000   -0.00358    0.34972
 55 Sn   -0.00000    0.02085    0.71890
 56 Sn   -0.00000    0.07766    0.12816
 57 O    -0.98922   -0.01681    0.07305
 58 O     0.98922   -0.01681    0.07305
 59 O    -0.00000    0.03350   -0.40217
 60 O     0.00000   -0.02918   -0.00037
 61 Sn   -0.00000    0.01674   -0.00317
 62 Sn   -0.00000    0.00656    0.00026
 63 O     0.01106   -0.01261   -0.01364
 64 O    -0.01106   -0.01261   -0.01364
 65 O     0.00000   -0.02526    0.00820
 66 O     0.00000   -0.00732   -0.01367
 67 Sn   -0.00000    0.01925    0.06950
 68 Sn   -0.00000    0.08712    0.05552
 69 O    -0.02799   -0.03653    0.04032
 70 O     0.02799   -0.03653    0.04032
 71 O     0.00000    0.00180   -0.02453
 72 N    -0.00000    1.16417   -0.32400
 73 N     0.00000   -1.13067    0.33437
 74 O    -0.00000    0.17329   -0.04561

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.271559   27.162200    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.206533   27.478905    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.581394   24.149668    ( 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  11:44:18  -2.97   +inf  -458.020401    4      1      
iter:   2  11:46:29  -3.13  -2.71  -458.244775    32     1      
iter:   3  11:48:38  -3.76  -2.68  -458.060450    4      1      
iter:   4  11:50:46  -4.02  -3.08  -458.040656    3      1      
iter:   5  11:52:53  -3.83  -3.19  -458.006115    4      1      
iter:   6  11:54:57  -3.95  -3.62  -458.030494    4      1      
iter:   7  11:57:00  -4.15  -3.30  -458.018762    4      1      
iter:   8  11:59:00  -4.54  -3.41  -458.003184    3      1      
iter:   9  12:00:57  -4.91  -3.78  -458.001861    3      1      
iter:  10  12:02:54  -5.18  -3.90  -457.998095    3      1      
iter:  11  12:04:47  -6.04  -4.01  -457.999630    2      1      
iter:  12  12:06:43  -5.67  -4.06  -457.997927    3      1      
iter:  13  12:08:41  -5.81  -4.19  -457.998508    3      1      
iter:  14  12:10:35  -5.90  -4.31  -457.999360    3      1      
iter:  15  12:12:31  -6.06  -4.39  -457.999094    3      1      
iter:  16  12:14:21  -6.53  -4.70  -457.998855    3      1      
iter:  17  12:16:05  -6.99  -4.82  -457.998929    2      1      
iter:  18  12:17:50  -7.28  -4.89  -457.998836    2      1      
iter:  19  12:19:33  -7.93  -5.04  -457.998842    2      1      

Converged after 19 iterations.

Dipole moment: (-61.896621, -49.100341, -0.393335) |e|*Ang

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

Kinetic:       +778.511780
Potential:     -743.235935
External:        +0.000000
XC:            -512.530466
Entropy (-ST):   -0.319712
Local:          +19.415636
--------------------------
Free energy:   -458.158699
Extrapolated:  -457.998842

Fermi level: -6.79873

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11136    0.21288
  0   319     -7.11085    0.21284
  0   320     -6.78253    0.10213
  0   321     -6.74551    0.08222

  1   318     -7.12881    0.42865
  1   319     -7.11102    0.42570
  1   320     -6.76704    0.18730
  1   321     -6.58912    0.04866



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41792
  1 Sn   -0.00000    0.00627   -2.42817
  2 Sn   -0.00000    0.01023    1.44865
  3 O    -2.38653   -0.00170   -0.71093
  4 O     2.38653   -0.00170   -0.71093
  5 O     0.00000   -0.00787    0.01722
  6 O     0.00000   -0.00339    0.34450
  7 Sn   -0.00000    0.00624    0.70147
  8 Sn   -0.00000    0.01590    0.35387
  9 O    -0.91587    0.05482    0.03195
 10 O     0.91587    0.05482    0.03195
 11 O     0.00000   -0.00265   -0.36641
 12 O    -0.00000    0.00847   -0.00600
 13 Sn   -0.00000    0.01063    0.00588
 14 Sn    0.00000   -0.01130   -0.01125
 15 O    -0.01323   -0.00137    0.00227
 16 O     0.01323   -0.00137    0.00227
 17 O    -0.00000    0.01614    0.00150
 18 O    -0.00000    0.01100   -0.01201
 19 Sn    0.00000   -0.01688    0.03695
 20 Ir    0.00000   -0.12775    0.01108
 21 O     0.02907   -0.01450   -0.03977
 22 O    -0.02907   -0.01450   -0.03977
 23 O    -0.00000    0.00358   -0.03035
 24 O    -0.00000    0.00044    1.38192
 25 Sn    0.00000   -0.01728   -2.38989
 26 Sn    0.00000   -0.00243    1.40011
 27 O    -2.40890   -0.02104   -0.72833
 28 O     2.40890   -0.02104   -0.72833
 29 O    -0.00000    0.00417   -0.02045
 30 O    -0.00000    0.00677    0.40215
 31 Sn    0.00000   -0.02629    0.70612
 32 Sn    0.00000   -0.10625    0.11149
 33 O    -0.97325   -0.05487    0.02800
 34 O     0.97325   -0.05487    0.02800
 35 O     0.00000   -0.05675   -0.48045
 36 O    -0.00000    0.00578   -0.00576
 37 Sn    0.00000   -0.01743   -0.01409
 38 Sn   -0.00000    0.00281   -0.00318
 39 O    -0.00201    0.01403   -0.00848
 40 O     0.00201    0.01403   -0.00848
 41 O    -0.00000    0.01004    0.03136
 42 O     0.00000   -0.00493   -0.01117
 43 Sn    0.00000    0.00730    0.05734
 44 Sn   -0.00000    0.03764   -0.23788
 45 O    -0.02676   -0.02953    0.05122
 46 O     0.02676   -0.02953    0.05122
 47 O     0.00000   -0.01423   -0.04425
 48 O     0.00000   -0.00253    1.42173
 49 Sn   -0.00000    0.01098   -2.39636
 50 Sn    0.00000   -0.00771    1.43903
 51 O    -2.40848    0.02278   -0.72658
 52 O     2.40848    0.02278   -0.72658
 53 O    -0.00000    0.00293    0.03167
 54 O     0.00000   -0.00358    0.35087
 55 Sn   -0.00000    0.02069    0.71870
 56 Sn   -0.00000    0.07761    0.12734
 57 O    -0.98911   -0.01670    0.07377
 58 O     0.98911   -0.01670    0.07377
 59 O    -0.00000    0.03358   -0.40173
 60 O     0.00000   -0.02913    0.00043
 61 Sn   -0.00000    0.01482   -0.00351
 62 Sn   -0.00000    0.00613   -0.00086
 63 O     0.01118   -0.01194   -0.01388
 64 O    -0.01118   -0.01194   -0.01388
 65 O     0.00000   -0.02406    0.01060
 66 O     0.00000   -0.00622   -0.01278
 67 Sn   -0.00000    0.01696    0.06228
 68 Sn   -0.00000    0.07815    0.04474
 69 O    -0.02775   -0.03409    0.03434
 70 O     0.02775   -0.03409    0.03434
 71 O     0.00000    0.00320   -0.03297
 72 N     0.00000   -0.83670    0.27752
 73 N    -0.00000    0.88183   -0.20950
 74 O    -0.00000    0.12862    0.00706

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.269231   27.161942    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.205899   27.478547    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.582764   24.149209    ( 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  -4.62   +inf  -458.011941    3      1      
iter:   2  12:28:52  -4.97  -3.63  -457.989616    3      1      
iter:   3  12:31:03  -5.36  -3.61  -458.000941    3      1      
iter:   4  12:33:10  -5.73  -4.23  -457.999586    2      1      
iter:   5  12:35:20  -5.69  -4.35  -458.000951    3      1      
iter:   6  12:37:28  -5.83  -4.59  -458.000293    3      1      
iter:   7  12:39:37  -6.16  -4.72  -457.999822    3      1      
iter:   8  12:41:48  -6.97  -4.71  -458.000091    2      1      
iter:   9  12:43:31  -7.43  -4.85  -458.000082    2      1      

Converged after 9 iterations.

Dipole moment: (-61.896736, -49.098618, -0.399462) |e|*Ang

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

Kinetic:       +778.826376
Potential:     -743.492709
External:        +0.000000
XC:            -512.593500
Entropy (-ST):   -0.319895
Local:          +19.419698
--------------------------
Free energy:   -458.160029
Extrapolated:  -458.000082

Fermi level: -6.80346

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11574    0.21285
  0   319     -7.11523    0.21280
  0   320     -6.78715    0.10207
  0   321     -6.75034    0.08227

  1   318     -7.13321    0.42860
  1   319     -7.11539    0.42564
  1   320     -6.77185    0.18739
  1   321     -6.59390    0.04868



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41691
  1 Sn   -0.00000    0.00627   -2.42874
  2 Sn   -0.00000    0.01024    1.44784
  3 O    -2.38635   -0.00170   -0.71122
  4 O     2.38635   -0.00170   -0.71122
  5 O     0.00000   -0.00787    0.01715
  6 O     0.00000   -0.00340    0.34426
  7 Sn   -0.00000    0.00626    0.70123
  8 Sn   -0.00000    0.01591    0.35380
  9 O    -0.91589    0.05483    0.03185
 10 O     0.91589    0.05483    0.03185
 11 O     0.00000   -0.00268   -0.36619
 12 O    -0.00000    0.00846   -0.00554
 13 Sn   -0.00000    0.01071    0.00516
 14 Sn    0.00000   -0.01110   -0.01107
 15 O    -0.01321   -0.00133    0.00253
 16 O     0.01321   -0.00133    0.00253
 17 O    -0.00000    0.01627    0.00252
 18 O    -0.00000    0.01075   -0.01174
 19 Sn    0.00000   -0.01623    0.03871
 20 Ir    0.00000   -0.12497   -0.00471
 21 O     0.02805   -0.01374   -0.03615
 22 O    -0.02805   -0.01374   -0.03615
 23 O    -0.00000    0.00327   -0.02869
 24 O    -0.00000    0.00044    1.38090
 25 Sn    0.00000   -0.01730   -2.39044
 26 Sn    0.00000   -0.00243    1.39929
 27 O    -2.40872   -0.02104   -0.72862
 28 O     2.40872   -0.02104   -0.72862
 29 O    -0.00000    0.00417   -0.02053
 30 O    -0.00000    0.00677    0.40188
 31 Sn    0.00000   -0.02630    0.70593
 32 Sn    0.00000   -0.10626    0.11136
 33 O    -0.97325   -0.05488    0.02789
 34 O     0.97325   -0.05488    0.02789
 35 O     0.00000   -0.05675   -0.48029
 36 O    -0.00000    0.00576   -0.00549
 37 Sn    0.00000   -0.01751   -0.01395
 38 Sn   -0.00000    0.00266   -0.00297
 39 O    -0.00197    0.01391   -0.00827
 40 O     0.00197    0.01391   -0.00827
 41 O    -0.00000    0.01008    0.03153
 42 O     0.00000   -0.00476   -0.01121
 43 Sn    0.00000    0.00742    0.05840
 44 Sn   -0.00000    0.03688   -0.23864
 45 O    -0.02575   -0.02836    0.05033
 46 O     0.02575   -0.02836    0.05033
 47 O     0.00000   -0.01417   -0.04276
 48 O     0.00000   -0.00251    1.42072
 49 Sn   -0.00000    0.01099   -2.39690
 50 Sn    0.00000   -0.00772    1.43821
 51 O    -2.40830    0.02278   -0.72687
 52 O     2.40830    0.02278   -0.72687
 53 O    -0.00000    0.00294    0.03159
 54 O     0.00000   -0.00357    0.35063
 55 Sn   -0.00000    0.02067    0.71853
 56 Sn   -0.00000    0.07761    0.12716
 57 O    -0.98913   -0.01669    0.07367
 58 O     0.98913   -0.01669    0.07367
 59 O    -0.00000    0.03362   -0.40155
 60 O     0.00000   -0.02905    0.00084
 61 Sn   -0.00000    0.01465   -0.00388
 62 Sn   -0.00000    0.00607   -0.00099
 63 O     0.01115   -0.01186   -0.01370
 64 O    -0.01115   -0.01186   -0.01370
 65 O     0.00000   -0.02379    0.01126
 66 O     0.00000   -0.00615   -0.01261
 67 Sn   -0.00000    0.01630    0.06414
 68 Sn   -0.00000    0.07771    0.04573
 69 O    -0.02804   -0.03392    0.03628
 70 O     0.02804   -0.03392    0.03628
 71 O     0.00000    0.00338   -0.03108
 72 N     0.00000   -0.60092    0.20563
 73 N    -0.00000    0.67234   -0.15015
 74 O    -0.00000    0.12721    0.01693

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.263153   27.160205    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.202886   27.477316    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.588869   24.148407    ( 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  13:04:05  -3.72   +inf  -458.029373    3      1      
iter:   2  13:06:12  -4.25  -3.33  -457.984361    3      1      
iter:   3  13:08:19  -4.78  -3.32  -458.005584    3      1      
iter:   4  13:10:27  -5.26  -3.91  -458.001352    2      1      
iter:   5  13:12:38  -5.13  -4.09  -458.003211    3      1      
iter:   6  13:14:45  -5.29  -4.31  -458.002157    3      1      
iter:   7  13:16:54  -5.69  -4.48  -458.001193    3      1      
iter:   8  13:19:01  -6.36  -4.44  -458.001713    3      1      
iter:   9  13:20:58  -6.69  -4.61  -458.001692    2      1      
iter:  10  13:22:54  -6.83  -4.68  -458.002006    3      1      
iter:  11  13:24:51  -6.91  -4.90  -458.001953    3      1      
iter:  12  13:26:36  -7.32  -5.08  -458.001924    2      1      
iter:  13  13:28:18  -7.69  -5.15  -458.001974    2      1      

Converged after 13 iterations.

Dipole moment: (-61.896747, -49.100082, -0.393596) |e|*Ang

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

Kinetic:       +779.342924
Potential:     -743.906745
External:        +0.000000
XC:            -512.696725
Entropy (-ST):   -0.319383
Local:          +19.418264
--------------------------
Free energy:   -458.161665
Extrapolated:  -458.001974

Fermi level: -6.79834

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11121    0.21290
  0   319     -7.11070    0.21286
  0   320     -6.78231    0.10222
  0   321     -6.74520    0.08226

  1   318     -7.12867    0.42868
  1   319     -7.11087    0.42574
  1   320     -6.76662    0.18727
  1   321     -6.58850    0.04856



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41613
  1 Sn   -0.00000    0.00627   -2.42915
  2 Sn   -0.00000    0.01024    1.44722
  3 O    -2.38588   -0.00170   -0.71190
  4 O     2.38588   -0.00170   -0.71190
  5 O     0.00000   -0.00788    0.01666
  6 O     0.00000   -0.00341    0.34399
  7 Sn   -0.00000    0.00631    0.70108
  8 Sn   -0.00000    0.01598    0.35381
  9 O    -0.91596    0.05476    0.03162
 10 O     0.91596    0.05476    0.03162
 11 O     0.00000   -0.00280   -0.36617
 12 O    -0.00000    0.00850   -0.00582
 13 Sn   -0.00000    0.01148    0.00396
 14 Sn    0.00000   -0.01039   -0.01193
 15 O    -0.01329   -0.00148    0.00304
 16 O     0.01329   -0.00148    0.00304
 17 O    -0.00000    0.01463    0.00201
 18 O    -0.00000    0.00938   -0.01116
 19 Sn    0.00000   -0.01592    0.04083
 20 Ir    0.00000   -0.11177   -0.03596
 21 O     0.02332   -0.00880   -0.02814
 22 O    -0.02332   -0.00880   -0.02814
 23 O    -0.00000    0.00241   -0.02482
 24 O    -0.00000    0.00044    1.38012
 25 Sn    0.00000   -0.01728   -2.39085
 26 Sn    0.00000   -0.00243    1.39868
 27 O    -2.40825   -0.02104   -0.72931
 28 O     2.40825   -0.02104   -0.72931
 29 O    -0.00000    0.00418   -0.02104
 30 O    -0.00000    0.00679    0.40162
 31 Sn    0.00000   -0.02627    0.70587
 32 Sn    0.00000   -0.10636    0.11146
 33 O    -0.97330   -0.05487    0.02761
 34 O     0.97330   -0.05487    0.02761
 35 O     0.00000   -0.05667   -0.48030
 36 O    -0.00000    0.00587   -0.00571
 37 Sn    0.00000   -0.01754   -0.01367
 38 Sn   -0.00000    0.00234   -0.00320
 39 O    -0.00205    0.01375   -0.00821
 40 O     0.00205    0.01375   -0.00821
 41 O    -0.00000    0.01095    0.03075
 42 O     0.00000   -0.00423   -0.01073
 43 Sn   -0.00000    0.00850    0.06093
 44 Sn   -0.00000    0.03206   -0.23377
 45 O    -0.02135   -0.02327    0.04716
 46 O     0.02135   -0.02327    0.04716
 47 O     0.00000   -0.01412   -0.03901
 48 O     0.00000   -0.00253    1.41994
 49 Sn   -0.00000    0.01098   -2.39732
 50 Sn    0.00000   -0.00772    1.43758
 51 O    -2.40783    0.02278   -0.72756
 52 O     2.40783    0.02278   -0.72756
 53 O    -0.00000    0.00293    0.03110
 54 O     0.00000   -0.00357    0.35039
 55 Sn   -0.00000    0.02059    0.71834
 56 Sn   -0.00000    0.07763    0.12696
 57 O    -0.98921   -0.01663    0.07342
 58 O     0.98921   -0.01663    0.07342
 59 O    -0.00000    0.03367   -0.40146
 60 O     0.00000   -0.02899    0.00123
 61 Sn   -0.00000    0.01346   -0.00428
 62 Sn   -0.00000    0.00566   -0.00217
 63 O     0.01105   -0.01149   -0.01346
 64 O    -0.01105   -0.01149   -0.01346
 65 O     0.00000   -0.02295    0.01282
 66 O     0.00000   -0.00543   -0.01160
 67 Sn   -0.00000    0.01479    0.06631
 68 Sn   -0.00000    0.07288    0.04887
 69 O    -0.02825   -0.03297    0.03862
 70 O     0.02825   -0.03297    0.03862
 71 O    -0.00000    0.00425   -0.02810
 72 N     0.00000   -0.25321    0.10945
 73 N    -0.00000    0.29309   -0.02496
 74 O    -0.00000    0.12102    0.05729

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.256907   27.158212    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.198850   27.476329    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.595923   24.148001    ( 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  -3.67   +inf  -458.013816    3      1      
iter:   2  13:41:29  -4.49  -3.60  -457.993097    3      1      
iter:   3  13:43:39  -5.09  -3.60  -458.003514    3      1      
iter:   4  13:45:50  -5.25  -4.08  -458.002040    2      1      
iter:   5  13:48:00  -5.28  -4.21  -458.004021    3      1      
iter:   6  13:50:08  -5.55  -4.39  -458.002779    3      1      
iter:   7  13:52:16  -5.88  -4.59  -458.002167    3      1      
iter:   8  13:54:24  -6.59  -4.54  -458.002664    2      1      
iter:   9  13:56:20  -6.77  -4.70  -458.002799    3      1      
iter:  10  13:58:14  -7.08  -4.86  -458.003005    2      1      
iter:  11  14:00:00  -7.50  -5.00  -458.002940    2      1      

Converged after 11 iterations.

Dipole moment: (-61.896735, -49.099642, -0.394066) |e|*Ang

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

Kinetic:       +779.718872
Potential:     -744.214672
External:        +0.000000
XC:            -512.766855
Entropy (-ST):   -0.319441
Local:          +19.419436
--------------------------
Free energy:   -458.162661
Extrapolated:  -458.002940

Fermi level: -6.79877

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11147    0.21289
  0   319     -7.11095    0.21284
  0   320     -6.78255    0.10212
  0   321     -6.74582    0.08236

  1   318     -7.12892    0.42866
  1   319     -7.11113    0.42571
  1   320     -6.76715    0.18738
  1   321     -6.58886    0.04852



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41662
  1 Sn   -0.00000    0.00627   -2.42881
  2 Sn   -0.00000    0.01024    1.44769
  3 O    -2.38616   -0.00170   -0.71154
  4 O     2.38616   -0.00170   -0.71154
  5 O     0.00000   -0.00789    0.01712
  6 O     0.00000   -0.00343    0.34445
  7 Sn   -0.00000    0.00636    0.70079
  8 Sn   -0.00000    0.01605    0.35361
  9 O    -0.91590    0.05471    0.03193
 10 O     0.91590    0.05471    0.03193
 11 O     0.00000   -0.00295   -0.36594
 12 O    -0.00000    0.00850   -0.00592
 13 Sn   -0.00000    0.01196    0.00254
 14 Sn    0.00000   -0.00950   -0.01209
 15 O    -0.01329   -0.00174    0.00312
 16 O     0.01329   -0.00174    0.00312
 17 O    -0.00000    0.01347    0.00161
 18 O    -0.00000    0.00781   -0.01119
 19 Sn    0.00000   -0.01507    0.03947
 20 Ir    0.00000   -0.10070   -0.05899
 21 O     0.01711   -0.00318   -0.02026
 22 O    -0.01711   -0.00318   -0.02026
 23 O     0.00000   -0.00009   -0.02755
 24 O    -0.00000    0.00044    1.38062
 25 Sn    0.00000   -0.01729   -2.39051
 26 Sn    0.00000   -0.00243    1.39917
 27 O    -2.40853   -0.02103   -0.72895
 28 O     2.40853   -0.02103   -0.72895
 29 O    -0.00000    0.00419   -0.02055
 30 O    -0.00000    0.00680    0.40206
 31 Sn    0.00000   -0.02621    0.70570
 32 Sn    0.00000   -0.10640    0.11130
 33 O    -0.97319   -0.05489    0.02786
 34 O     0.97319   -0.05489    0.02786
 35 O     0.00000   -0.05657   -0.48014
 36 O    -0.00000    0.00599   -0.00593
 37 Sn    0.00000   -0.01741   -0.01252
 38 Sn   -0.00000    0.00185   -0.00272
 39 O    -0.00206    0.01360   -0.00859
 40 O     0.00206    0.01360   -0.00859
 41 O    -0.00000    0.01192    0.02957
 42 O     0.00000   -0.00354   -0.01137
 43 Sn   -0.00000    0.00950    0.05771
 44 Sn   -0.00000    0.02768   -0.23784
 45 O    -0.01564   -0.01719    0.03733
 46 O     0.01564   -0.01719    0.03733
 47 O     0.00000   -0.01277   -0.04179
 48 O     0.00000   -0.00252    1.42044
 49 Sn   -0.00000    0.01098   -2.39699
 50 Sn    0.00000   -0.00772    1.43804
 51 O    -2.40811    0.02278   -0.72720
 52 O     2.40811    0.02278   -0.72720
 53 O    -0.00000    0.00293    0.03158
 54 O     0.00000   -0.00356    0.35088
 55 Sn   -0.00000    0.02048    0.71816
 56 Sn   -0.00000    0.07759    0.12649
 57 O    -0.98914   -0.01656    0.07371
 58 O     0.98914   -0.01656    0.07371
 59 O    -0.00000    0.03374   -0.40116
 60 O     0.00000   -0.02889    0.00173
 61 Sn   -0.00000    0.01218   -0.00432
 62 Sn   -0.00000    0.00522   -0.00287
 63 O     0.01115   -0.01102   -0.01353
 64 O    -0.01115   -0.01102   -0.01353
 65 O     0.00000   -0.02207    0.01415
 66 O     0.00000   -0.00466   -0.01130
 67 Sn   -0.00000    0.01305    0.06433
 68 Sn   -0.00000    0.06768    0.04609
 69 O    -0.02837   -0.03141    0.03735
 70 O     0.02837   -0.03141    0.03735
 71 O    -0.00000    0.00530   -0.03036
 72 N     0.00000   -0.03444    0.02374
 73 N    -0.00000    0.06426    0.04196
 74 O    -0.00000    0.12283    0.06424

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.250403   27.155788    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.194387   27.475252    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.603823   24.147552    ( 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  14:16:54  -3.61   +inf  -458.016276    3      1      
iter:   2  14:18:58  -4.42  -3.58  -457.992538    3      1      
iter:   3  14:21:04  -5.00  -3.57  -458.004397    3      1      
iter:   4  14:23:09  -5.28  -4.12  -458.002662    2      1      
iter:   5  14:25:17  -5.26  -4.21  -458.004738    3      1      
iter:   6  14:27:26  -5.57  -4.38  -458.003370    2      1      
iter:   7  14:29:35  -5.88  -4.61  -458.002652    3      1      
iter:   8  14:31:46  -6.54  -4.53  -458.003324    2      1      
iter:   9  14:33:41  -6.81  -4.74  -458.003407    2      1      
iter:  10  14:35:39  -7.15  -4.85  -458.003636    2      1      
iter:  11  14:37:25  -7.50  -5.03  -458.003573    2      1      

Converged after 11 iterations.

Dipole moment: (-61.896744, -49.099589, -0.393131) |e|*Ang

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

Kinetic:       +780.024940
Potential:     -744.461274
External:        +0.000000
XC:            -512.826903
Entropy (-ST):   -0.319372
Local:          +19.419349
--------------------------
Free energy:   -458.163260
Extrapolated:  -458.003573

Fermi level: -6.79806

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11076    0.21289
  0   319     -7.11025    0.21284
  0   320     -6.78179    0.10209
  0   321     -6.74524    0.08243

  1   318     -7.12822    0.42866
  1   319     -7.11042    0.42571
  1   320     -6.76649    0.18743
  1   321     -6.58803    0.04847



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41649
  1 Sn   -0.00000    0.00628   -2.42900
  2 Sn   -0.00000    0.01025    1.44737
  3 O    -2.38612   -0.00170   -0.71156
  4 O     2.38612   -0.00170   -0.71156
  5 O     0.00000   -0.00791    0.01718
  6 O     0.00000   -0.00345    0.34449
  7 Sn   -0.00000    0.00642    0.70059
  8 Sn   -0.00000    0.01614    0.35357
  9 O    -0.91592    0.05466    0.03191
 10 O     0.91592    0.05466    0.03191
 11 O     0.00000   -0.00311   -0.36586
 12 O    -0.00000    0.00854   -0.00600
 13 Sn   -0.00000    0.01270    0.00130
 14 Sn    0.00000   -0.00854   -0.01238
 15 O    -0.01333   -0.00196    0.00346
 16 O     0.01333   -0.00196    0.00346
 17 O    -0.00000    0.01169    0.00125
 18 O    -0.00000    0.00613   -0.01108
 19 Sn    0.00000   -0.01434    0.04005
 20 Ir    0.00000   -0.08418   -0.08038
 21 O     0.01102    0.00299   -0.01149
 22 O    -0.01102    0.00299   -0.01149
 23 O     0.00000   -0.00194   -0.02685
 24 O    -0.00000    0.00044    1.38048
 25 Sn    0.00000   -0.01728   -2.39068
 26 Sn    0.00000   -0.00244    1.39886
 27 O    -2.40848   -0.02103   -0.72897
 28 O     2.40848   -0.02103   -0.72897
 29 O    -0.00000    0.00420   -0.02050
 30 O    -0.00000    0.00681    0.40208
 31 Sn    0.00000   -0.02616    0.70563
 32 Sn    0.00000   -0.10646    0.11136
 33 O    -0.97316   -0.05491    0.02779
 34 O     0.97316   -0.05491    0.02779
 35 O     0.00000   -0.05648   -0.48013
 36 O    -0.00000    0.00612   -0.00623
 37 Sn    0.00000   -0.01727   -0.01149
 38 Sn   -0.00000    0.00134   -0.00234
 39 O    -0.00206    0.01339   -0.00875
 40 O     0.00206    0.01339   -0.00875
 41 O    -0.00000    0.01300    0.02830
 42 O     0.00000   -0.00278   -0.01178
 43 Sn   -0.00000    0.01060    0.05801
 44 Sn   -0.00000    0.02195   -0.23662
 45 O    -0.00973   -0.01092    0.02938
 46 O     0.00973   -0.01092    0.02938
 47 O     0.00000   -0.01194   -0.04112
 48 O     0.00000   -0.00251    1.42030
 49 Sn   -0.00000    0.01097   -2.39717
 50 Sn    0.00000   -0.00772    1.43770
 51 O    -2.40806    0.02278   -0.72722
 52 O     2.40806    0.02278   -0.72722
 53 O    -0.00000    0.00294    0.03164
 54 O     0.00000   -0.00356    0.35094
 55 Sn   -0.00000    0.02036    0.71801
 56 Sn   -0.00000    0.07757    0.12618
 57 O    -0.98915   -0.01649    0.07368
 58 O     0.98915   -0.01649    0.07368
 59 O    -0.00000    0.03383   -0.40101
 60 O     0.00000   -0.02878    0.00222
 61 Sn   -0.00000    0.01070   -0.00447
 62 Sn   -0.00000    0.00475   -0.00375
 63 O     0.01115   -0.01053   -0.01346
 64 O    -0.01115   -0.01053   -0.01346
 65 O     0.00000   -0.02103    0.01582
 66 O     0.00000   -0.00386   -0.01079
 67 Sn   -0.00000    0.01116    0.06479
 68 Sn   -0.00000    0.06159    0.04595
 69 O    -0.02843   -0.02992    0.03758
 70 O     0.02843   -0.02992    0.03758
 71 O    -0.00000    0.00633   -0.02993
 72 N    -0.00000    0.20569   -0.05961
 73 N     0.00000   -0.16225    0.09262
 74 O    -0.00000    0.07776    0.07897

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   OSn   O         
        O Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.244125   27.153149    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.189745   27.474021    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.611317   24.147243    ( 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  -3.63   +inf  -458.013159    2      1      
iter:   2  14:54:22  -4.49  -3.68  -457.994516    3      1      
iter:   3  14:56:31  -5.07  -3.67  -458.003994    3      1      
iter:   4  14:58:42  -5.31  -4.20  -458.002681    2      1      
iter:   5  15:00:53  -5.36  -4.30  -458.004391    3      1      
iter:   6  15:03:03  -5.71  -4.45  -458.003221    2      1      
iter:   7  15:05:12  -5.99  -4.66  -458.002721    3      1      
iter:   8  15:07:20  -6.69  -4.61  -458.003283    2      1      
iter:   9  15:09:15  -6.91  -4.82  -458.003385    2      1      
iter:  10  15:11:09  -7.31  -4.95  -458.003603    2      1      
iter:  11  15:12:54  -7.64  -5.10  -458.003494    2      1      

Converged after 11 iterations.

Dipole moment: (-61.896745, -49.099419, -0.392674) |e|*Ang

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

Kinetic:       +780.252693
Potential:     -744.644514
External:        +0.000000
XC:            -512.871475
Entropy (-ST):   -0.319329
Local:          +19.419466
--------------------------
Free energy:   -458.163158
Extrapolated:  -458.003494

Fermi level: -6.79772

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11042    0.21289
  0   319     -7.10990    0.21284
  0   320     -6.78143    0.10209
  0   321     -6.74498    0.08247

  1   318     -7.12788    0.42866
  1   319     -7.11007    0.42571
  1   320     -6.76618    0.18747
  1   321     -6.58761    0.04844



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41642
  1 Sn   -0.00000    0.00628   -2.42909
  2 Sn   -0.00000    0.01025    1.44729
  3 O    -2.38603   -0.00170   -0.71150
  4 O     2.38603   -0.00170   -0.71150
  5 O     0.00000   -0.00792    0.01722
  6 O     0.00000   -0.00347    0.34454
  7 Sn   -0.00000    0.00647    0.70046
  8 Sn   -0.00000    0.01623    0.35357
  9 O    -0.91593    0.05462    0.03194
 10 O     0.91593    0.05462    0.03194
 11 O     0.00000   -0.00326   -0.36580
 12 O    -0.00000    0.00858   -0.00608
 13 Sn   -0.00000    0.01331    0.00013
 14 Sn    0.00000   -0.00762   -0.01257
 15 O    -0.01337   -0.00217    0.00371
 16 O     0.01337   -0.00217    0.00371
 17 O    -0.00000    0.01005    0.00090
 18 O    -0.00000    0.00456   -0.01108
 19 Sn    0.00000   -0.01360    0.04048
 20 Ir    0.00000   -0.06852   -0.09417
 21 O     0.00527    0.00885   -0.00331
 22 O    -0.00527    0.00885   -0.00331
 23 O     0.00000   -0.00380   -0.02641
 24 O    -0.00000    0.00044    1.38042
 25 Sn    0.00000   -0.01728   -2.39076
 26 Sn    0.00000   -0.00244    1.39878
 27 O    -2.40840   -0.02103   -0.72892
 28 O     2.40840   -0.02103   -0.72892
 29 O    -0.00000    0.00421   -0.02045
 30 O    -0.00000    0.00683    0.40210
 31 Sn    0.00000   -0.02612    0.70562
 32 Sn    0.00000   -0.10652    0.11145
 33 O    -0.97313   -0.05493    0.02776
 34 O     0.97313   -0.05493    0.02776
 35 O     0.00000   -0.05639   -0.48012
 36 O    -0.00000    0.00625   -0.00652
 37 Sn    0.00000   -0.01704   -0.01044
 38 Sn   -0.00000    0.00085   -0.00191
 39 O    -0.00206    0.01320   -0.00895
 40 O     0.00206    0.01320   -0.00895
 41 O    -0.00000    0.01399    0.02699
 42 O     0.00000   -0.00206   -0.01230
 43 Sn   -0.00000    0.01159    0.05809
 44 Sn   -0.00000    0.01652   -0.23587
 45 O    -0.00408   -0.00510    0.02132
 46 O     0.00408   -0.00510    0.02132
 47 O     0.00000   -0.01101   -0.04077
 48 O     0.00000   -0.00252    1.42024
 49 Sn   -0.00000    0.01097   -2.39725
 50 Sn    0.00000   -0.00772    1.43761
 51 O    -2.40798    0.02278   -0.72716
 52 O     2.40798    0.02278   -0.72716
 53 O    -0.00000    0.00294    0.03169
 54 O     0.00000   -0.00355    0.35101
 55 Sn   -0.00000    0.02026    0.71793
 56 Sn   -0.00000    0.07753    0.12594
 57 O    -0.98915   -0.01642    0.07368
 58 O     0.98915   -0.01642    0.07368
 59 O    -0.00000    0.03391   -0.40088
 60 O     0.00000   -0.02868    0.00267
 61 Sn   -0.00000    0.00931   -0.00458
 62 Sn   -0.00000    0.00429   -0.00451
 63 O     0.01116   -0.01008   -0.01344
 64 O    -0.01116   -0.01008   -0.01344
 65 O     0.00000   -0.02005    0.01730
 66 O     0.00000   -0.00313   -0.01038
 67 Sn   -0.00000    0.00938    0.06507
 68 Sn   -0.00000    0.05592    0.04560
 69 O    -0.02842   -0.02847    0.03758
 70 O     0.02842   -0.02847    0.03758
 71 O    -0.00000    0.00730   -0.02969
 72 N    -0.00000    0.39541   -0.12332
 73 N     0.00000   -0.34159    0.12983
 74 O    -0.00000    0.02416    0.08660

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   OSn   O         
        O Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.237774   27.150270    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.184817   27.472579    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.618884   24.146955    ( 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  15:29:43  -3.62   +inf  -458.011421    2      1      
iter:   2  15:31:46  -4.51  -3.73  -457.995077    3      1      
iter:   3  15:33:54  -5.10  -3.72  -458.003448    3      1      
iter:   4  15:36:03  -5.29  -4.23  -458.002254    2      1      
iter:   5  15:38:13  -5.39  -4.33  -458.003778    3      1      
iter:   6  15:40:23  -5.78  -4.49  -458.002758    2      1      
iter:   7  15:42:30  -6.03  -4.69  -458.002369    3      1      
iter:   8  15:44:40  -6.73  -4.66  -458.002862    2      1      
iter:   9  15:46:34  -6.99  -4.86  -458.002945    2      1      
iter:  10  15:48:30  -7.35  -4.99  -458.003237    2      1      
iter:  11  15:50:15  -7.68  -5.12  -458.003090    2      1      

Converged after 11 iterations.

Dipole moment: (-61.896753, -49.099187, -0.392427) |e|*Ang

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

Kinetic:       +780.444430
Potential:     -744.799587
External:        +0.000000
XC:            -512.908283
Entropy (-ST):   -0.319200
Local:          +19.419950
--------------------------
Free energy:   -458.162690
Extrapolated:  -458.003090

Fermi level: -6.79747

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11030    0.21290
  0   319     -7.10978    0.21285
  0   320     -6.78121    0.10210
  0   321     -6.74474    0.08248

  1   318     -7.12775    0.42868
  1   319     -7.10996    0.42574
  1   320     -6.76591    0.18745
  1   321     -6.58728    0.04841



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41656
  1 Sn   -0.00000    0.00628   -2.42911
  2 Sn   -0.00000    0.01025    1.44730
  3 O    -2.38603   -0.00170   -0.71160
  4 O     2.38603   -0.00170   -0.71160
  5 O     0.00000   -0.00794    0.01709
  6 O     0.00000   -0.00349    0.34450
  7 Sn   -0.00000    0.00653    0.70033
  8 Sn   -0.00000    0.01632    0.35348
  9 O    -0.91597    0.05457    0.03197
 10 O     0.91597    0.05457    0.03197
 11 O     0.00000   -0.00342   -0.36575
 12 O    -0.00000    0.00862   -0.00613
 13 Sn   -0.00000    0.01389   -0.00106
 14 Sn    0.00000   -0.00670   -0.01268
 15 O    -0.01342   -0.00239    0.00400
 16 O     0.01342   -0.00239    0.00400
 17 O    -0.00000    0.00841    0.00071
 18 O    -0.00000    0.00296   -0.01089
 19 Sn    0.00000   -0.01279    0.04080
 20 Ir    0.00000   -0.05330   -0.10571
 21 O    -0.00056    0.01486    0.00488
 22 O     0.00056    0.01486    0.00488
 23 O     0.00000   -0.00571   -0.02626
 24 O    -0.00000    0.00044    1.38055
 25 Sn    0.00000   -0.01728   -2.39078
 26 Sn    0.00000   -0.00244    1.39880
 27 O    -2.40840   -0.02103   -0.72902
 28 O     2.40840   -0.02103   -0.72902
 29 O    -0.00000    0.00422   -0.02060
 30 O    -0.00000    0.00684    0.40205
 31 Sn    0.00000   -0.02607    0.70563
 32 Sn    0.00000   -0.10658    0.11151
 33 O    -0.97312   -0.05496    0.02773
 34 O     0.97312   -0.05496    0.02773
 35 O     0.00000   -0.05630   -0.48012
 36 O    -0.00000    0.00637   -0.00680
 37 Sn    0.00000   -0.01678   -0.00940
 38 Sn   -0.00000    0.00036   -0.00137
 39 O    -0.00208    0.01301   -0.00911
 40 O     0.00208    0.01301   -0.00911
 41 O    -0.00000    0.01499    0.02576
 42 O     0.00000   -0.00133   -0.01256
 43 Sn   -0.00000    0.01258    0.05794
 44 Sn    0.00000    0.01102   -0.23546
 45 O     0.00176    0.00087    0.01297
 46 O    -0.00176    0.00087    0.01297
 47 O     0.00000   -0.01010   -0.04056
 48 O     0.00000   -0.00252    1.42038
 49 Sn   -0.00000    0.01096   -2.39728
 50 Sn    0.00000   -0.00772    1.43760
 51 O    -2.40798    0.02278   -0.72726
 52 O     2.40798    0.02278   -0.72726
 53 O    -0.00000    0.00295    0.03156
 54 O     0.00000   -0.00355    0.35101
 55 Sn   -0.00000    0.02015    0.71786
 56 Sn   -0.00000    0.07750    0.12564
 57 O    -0.98917   -0.01634    0.07369
 58 O     0.98917   -0.01634    0.07369
 59 O    -0.00000    0.03399   -0.40075
 60 O     0.00000   -0.02858    0.00315
 61 Sn   -0.00000    0.00789   -0.00471
 62 Sn   -0.00000    0.00383   -0.00521
 63 O     0.01113   -0.00962   -0.01338
 64 O    -0.01113   -0.00962   -0.01338
 65 O     0.00000   -0.01906    0.01886
 66 O     0.00000   -0.00238   -0.00978
 67 Sn   -0.00000    0.00752    0.06516
 68 Sn   -0.00000    0.05022    0.04512
 69 O    -0.02839   -0.02701    0.03760
 70 O     0.02839   -0.02701    0.03760
 71 O    -0.00000    0.00828   -0.02963
 72 N    -0.00000    0.51782   -0.16265
 73 N     0.00000   -0.47332    0.17044
 74 O     0.00000   -0.02314    0.09333

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   OSn   O         
        O Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.231400   27.147482    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.179924   27.471264    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.625914   24.146728    ( 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  16:07:16  -3.64   +inf  -458.008273    3      1      
iter:   2  16:09:21  -4.55  -3.80  -457.995661    3      1      
iter:   3  16:11:29  -5.15  -3.80  -458.002092    3      1      
iter:   4  16:13:40  -5.24  -4.21  -458.001343    2      1      
iter:   5  16:15:48  -5.45  -4.37  -458.002649    3      1      
iter:   6  16:17:56  -5.80  -4.51  -458.001808    2      1      
iter:   7  16:19:59  -6.05  -4.71  -458.001487    3      1      
iter:   8  16:22:01  -6.71  -4.71  -458.001796    2      1      
iter:   9  16:23:56  -7.00  -4.86  -458.001942    2      1      
iter:  10  16:25:52  -7.41  -5.03  -458.002195    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896769, -49.098814, -0.393219) |e|*Ang

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

Kinetic:       +780.638405
Potential:     -744.956890
External:        +0.000000
XC:            -512.945211
Entropy (-ST):   -0.318890
Local:          +19.420946
--------------------------
Free energy:   -458.161641
Extrapolated:  -458.002195

Fermi level: -6.79776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11104    0.21294
  0   319     -7.11053    0.21289
  0   320     -6.78185    0.10229
  0   321     -6.74492    0.08242

  1   318     -7.12849    0.42875
  1   319     -7.11070    0.42582
  1   320     -6.76609    0.18733
  1   321     -6.58744    0.04835



Forces in eV/Ang:
  0 O    -0.00000    0.00210    1.41694
  1 Sn   -0.00000    0.00629   -2.42911
  2 Sn   -0.00000    0.01026    1.44754
  3 O    -2.38591   -0.00170   -0.71146
  4 O     2.38591   -0.00170   -0.71146
  5 O     0.00000   -0.00795    0.01710
  6 O     0.00000   -0.00350    0.34452
  7 Sn   -0.00000    0.00658    0.70028
  8 Sn   -0.00000    0.01639    0.35340
  9 O    -0.91599    0.05453    0.03203
 10 O     0.91599    0.05453    0.03203
 11 O     0.00000   -0.00356   -0.36574
 12 O    -0.00000    0.00867   -0.00629
 13 Sn   -0.00000    0.01438   -0.00197
 14 Sn    0.00000   -0.00583   -0.01251
 15 O    -0.01344   -0.00257    0.00426
 16 O     0.01344   -0.00257    0.00426
 17 O    -0.00000    0.00693    0.00045
 18 O    -0.00000    0.00150   -0.01087
 19 Sn    0.00000   -0.01199    0.04093
 20 Ir    0.00000   -0.03842   -0.11090
 21 O    -0.00585    0.02029    0.01254
 22 O     0.00585    0.02029    0.01254
 23 O     0.00000   -0.00742   -0.02630
 24 O    -0.00000    0.00044    1.38093
 25 Sn    0.00000   -0.01728   -2.39077
 26 Sn    0.00000   -0.00244    1.39906
 27 O    -2.40827   -0.02104   -0.72888
 28 O     2.40827   -0.02104   -0.72888
 29 O    -0.00000    0.00422   -0.02059
 30 O    -0.00000    0.00685    0.40204
 31 Sn    0.00000   -0.02602    0.70570
 32 Sn    0.00000   -0.10663    0.11156
 33 O    -0.97310   -0.05497    0.02774
 34 O     0.97310   -0.05497    0.02774
 35 O     0.00000   -0.05621   -0.48018
 36 O    -0.00000    0.00647   -0.00716
 37 Sn    0.00000   -0.01662   -0.00804
 38 Sn    0.00000   -0.00010   -0.00067
 39 O    -0.00204    0.01280   -0.00927
 40 O     0.00204    0.01280   -0.00927
 41 O    -0.00000    0.01590    0.02440
 42 O     0.00000   -0.00066   -0.01307
 43 Sn   -0.00000    0.01341    0.05789
 44 Sn    0.00000    0.00592   -0.23466
 45 O     0.00674    0.00595    0.00458
 46 O    -0.00674    0.00595    0.00458
 47 O     0.00000   -0.00933   -0.04055
 48 O     0.00000   -0.00250    1.42076
 49 Sn   -0.00000    0.01096   -2.39728
 50 Sn    0.00000   -0.00772    1.43784
 51 O    -2.40786    0.02279   -0.72712
 52 O     2.40786    0.02279   -0.72712
 53 O    -0.00000    0.00295    0.03157
 54 O     0.00000   -0.00354    0.35105
 55 Sn   -0.00000    0.02005    0.71786
 56 Sn   -0.00000    0.07747    0.12539
 57 O    -0.98918   -0.01628    0.07373
 58 O     0.98918   -0.01628    0.07373
 59 O    -0.00000    0.03407   -0.40069
 60 O     0.00000   -0.02846    0.00348
 61 Sn   -0.00000    0.00666   -0.00462
 62 Sn   -0.00000    0.00340   -0.00561
 63 O     0.01114   -0.00918   -0.01337
 64 O    -0.01114   -0.00918   -0.01337
 65 O     0.00000   -0.01809    0.02018
 66 O     0.00000   -0.00168   -0.00938
 67 Sn   -0.00000    0.00584    0.06525
 68 Sn   -0.00000    0.04514    0.04451
 69 O    -0.02845   -0.02572    0.03761
 70 O     0.02845   -0.02572    0.03761
 71 O    -0.00000    0.00920   -0.02973
 72 N    -0.00000    0.67905   -0.17901
 73 N     0.00000   -0.58295    0.21103
 74 O     0.00000   -0.04360    0.09922

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   OSn   O         
        O Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.224869   27.144663    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.174626   27.469842    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.633221   24.146545    ( 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  16:44:46  -3.61   +inf  -457.999473    3      1      
iter:   2  16:46:52  -4.58  -4.07  -458.001666    3      1      
iter:   3  16:49:01  -5.17  -4.19  -457.999438    3      1      
iter:   4  16:51:08  -5.21  -4.22  -458.000679    3      1      
iter:   5  16:53:15  -5.65  -4.45  -458.000773    2      1      
iter:   6  16:55:16  -5.88  -4.62  -458.000729    2      1      
iter:   7  16:57:18  -6.18  -4.77  -458.000374    2      1      
iter:   8  16:59:22  -6.54  -4.86  -458.000416    2      1      
iter:   9  17:01:19  -7.07  -4.91  -458.000726    2      1      
iter:  10  17:03:18  -7.76  -5.07  -458.000654    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896759, -49.098731, -0.392506) |e|*Ang

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

Kinetic:       +780.792184
Potential:     -745.079717
External:        +0.000000
XC:            -512.974575
Entropy (-ST):   -0.319171
Local:          +19.421040
--------------------------
Free energy:   -458.160240
Extrapolated:  -458.000654

Fermi level: -6.79763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11044    0.21290
  0   319     -7.10993    0.21285
  0   320     -6.78126    0.10204
  0   321     -6.74491    0.08248

  1   318     -7.12789    0.42867
  1   319     -7.11011    0.42574
  1   320     -6.76610    0.18748
  1   321     -6.58743    0.04840



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41655
  1 Sn   -0.00000    0.00629   -2.42894
  2 Sn   -0.00000    0.01026    1.44707
  3 O    -2.38633   -0.00170   -0.71197
  4 O     2.38633   -0.00170   -0.71197
  5 O     0.00000   -0.00797    0.01685
  6 O     0.00000   -0.00352    0.34433
  7 Sn   -0.00000    0.00663    0.70013
  8 Sn   -0.00000    0.01648    0.35335
  9 O    -0.91603    0.05449    0.03197
 10 O     0.91603    0.05449    0.03197
 11 O     0.00000   -0.00371   -0.36575
 12 O    -0.00000    0.00868   -0.00617
 13 Sn   -0.00000    0.01484   -0.00336
 14 Sn    0.00000   -0.00492   -0.01264
 15 O    -0.01353   -0.00278    0.00458
 16 O     0.01353   -0.00278    0.00458
 17 O    -0.00000    0.00537    0.00093
 18 O     0.00000   -0.00006   -0.01034
 19 Sn    0.00000   -0.01119    0.04082
 20 Ir    0.00000   -0.02496   -0.12197
 21 O    -0.01130    0.02590    0.02055
 22 O     0.01130    0.02590    0.02055
 23 O     0.00000   -0.00935   -0.02610
 24 O    -0.00000    0.00044    1.38054
 25 Sn    0.00000   -0.01728   -2.39057
 26 Sn    0.00000   -0.00244    1.39860
 27 O    -2.40869   -0.02104   -0.72940
 28 O     2.40869   -0.02104   -0.72940
 29 O    -0.00000    0.00423   -0.02085
 30 O    -0.00000    0.00686    0.40184
 31 Sn    0.00000   -0.02597    0.70566
 32 Sn    0.00000   -0.10668    0.11166
 33 O    -0.97310   -0.05501    0.02762
 34 O     0.97310   -0.05501    0.02762
 35 O     0.00000   -0.05613   -0.48025
 36 O    -0.00000    0.00660   -0.00739
 37 Sn    0.00000   -0.01622   -0.00726
 38 Sn    0.00000   -0.00057   -0.00019
 39 O    -0.00212    0.01262   -0.00940
 40 O     0.00212    0.01262   -0.00940
 41 O    -0.00000    0.01692    0.02347
 42 O     0.00000    0.00011   -0.01304
 43 Sn   -0.00000    0.01438    0.05673
 44 Sn    0.00000    0.00068   -0.23572
 45 O     0.01321    0.01238   -0.00342
 46 O    -0.01321    0.01238   -0.00342
 47 O     0.00000   -0.00831   -0.04016
 48 O     0.00000   -0.00252    1.42038
 49 Sn   -0.00000    0.01095   -2.39709
 50 Sn    0.00000   -0.00772    1.43735
 51 O    -2.40827    0.02279   -0.72763
 52 O     2.40827    0.02279   -0.72763
 53 O    -0.00000    0.00295    0.03132
 54 O     0.00000   -0.00353    0.35088
 55 Sn   -0.00000    0.01994    0.71776
 56 Sn   -0.00000    0.07743    0.12515
 57 O    -0.98920   -0.01621    0.07364
 58 O     0.98920   -0.01621    0.07364
 59 O    -0.00000    0.03416   -0.40063
 60 O     0.00000   -0.02837    0.00399
 61 Sn   -0.00000    0.00525   -0.00489
 62 Sn   -0.00000    0.00293   -0.00637
 63 O     0.01108   -0.00873   -0.01327
 64 O    -0.01108   -0.00873   -0.01327
 65 O     0.00000   -0.01719    0.02189
 66 O     0.00000   -0.00102   -0.00851
 67 Sn   -0.00000    0.00409    0.06481
 68 Sn   -0.00000    0.03966    0.04354
 69 O    -0.02830   -0.02421    0.03757
 70 O     0.02830   -0.02421    0.03757
 71 O    -0.00000    0.01008   -0.02959
 72 N    -0.00000    0.77688   -0.16011
 73 N     0.00000   -0.69695    0.26461
 74 O     0.00000   -0.05864    0.11143

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   OSn   O         
        O Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.218106   27.142460    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.168944   27.468750    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.640416   24.146565    ( 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  17:22:21  -3.60   +inf  -458.003236    3      1      
iter:   2  17:24:24  -4.55  -3.91  -457.995089    3      1      
iter:   3  17:26:30  -5.17  -3.93  -457.999470    3      1      
iter:   4  17:28:35  -5.14  -4.23  -457.998927    2      1      
iter:   5  17:30:44  -5.53  -4.42  -457.999699    2      1      
iter:   6  17:32:53  -5.87  -4.57  -457.999321    2      1      
iter:   7  17:35:03  -6.09  -4.78  -457.999037    2      1      
iter:   8  17:37:11  -6.61  -4.81  -457.999139    2      1      
iter:   9  17:39:05  -7.17  -4.90  -457.999277    2      1      
iter:  10  17:41:02  -7.39  -5.03  -457.999480    2      1      
iter:  11  17:42:47  -8.09  -5.18  -457.999346    2      1      

Converged after 11 iterations.

Dipole moment: (-61.896754, -49.098480, -0.392490) |e|*Ang

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

Kinetic:       +780.900857
Potential:     -745.163671
External:        +0.000000
XC:            -512.997607
Entropy (-ST):   -0.319304
Local:          +19.420727
--------------------------
Free energy:   -458.158998
Extrapolated:  -457.999346

Fermi level: -6.79777

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11042    0.21288
  0   319     -7.10990    0.21284
  0   320     -6.78134    0.10200
  0   321     -6.74506    0.08249

  1   318     -7.12787    0.42865
  1   319     -7.11008    0.42570
  1   320     -6.76628    0.18752
  1   321     -6.58764    0.04843



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41645
  1 Sn   -0.00000    0.00629   -2.42910
  2 Sn   -0.00000    0.01026    1.44686
  3 O    -2.38633   -0.00170   -0.71192
  4 O     2.38633   -0.00170   -0.71192
  5 O     0.00000   -0.00798    0.01691
  6 O     0.00000   -0.00354    0.34435
  7 Sn   -0.00000    0.00668    0.70010
  8 Sn   -0.00000    0.01656    0.35345
  9 O    -0.91605    0.05447    0.03197
 10 O     0.91605    0.05447    0.03197
 11 O     0.00000   -0.00386   -0.36579
 12 O    -0.00000    0.00874   -0.00615
 13 Sn   -0.00000    0.01517   -0.00432
 14 Sn    0.00000   -0.00406   -0.01264
 15 O    -0.01354   -0.00295    0.00473
 16 O     0.01354   -0.00295    0.00473
 17 O    -0.00000    0.00363    0.00073
 18 O     0.00000   -0.00157   -0.01054
 19 Sn    0.00000   -0.01045    0.04122
 20 Ir    0.00000   -0.00895   -0.11855
 21 O    -0.01626    0.03122    0.02792
 22 O     0.01626    0.03122    0.02792
 23 O     0.00000   -0.01095   -0.02575
 24 O    -0.00000    0.00044    1.38044
 25 Sn    0.00000   -0.01727   -2.39074
 26 Sn    0.00000   -0.00244    1.39840
 27 O    -2.40870   -0.02104   -0.72936
 28 O     2.40870   -0.02104   -0.72936
 29 O    -0.00000    0.00424   -0.02079
 30 O    -0.00000    0.00687    0.40183
 31 Sn    0.00000   -0.02592    0.70575
 32 Sn    0.00000   -0.10672    0.11196
 33 O    -0.97307   -0.05505    0.02757
 34 O     0.97307   -0.05505    0.02757
 35 O     0.00000   -0.05605   -0.48034
 36 O    -0.00000    0.00670   -0.00781
 37 Sn    0.00000   -0.01567   -0.00631
 38 Sn    0.00000   -0.00099    0.00040
 39 O    -0.00208    0.01242   -0.00968
 40 O     0.00208    0.01242   -0.00968
 41 O    -0.00000    0.01787    0.02193
 42 O     0.00000    0.00080   -0.01360
 43 Sn   -0.00000    0.01534    0.05724
 44 Sn    0.00000   -0.00500   -0.23405
 45 O     0.01874    0.01811   -0.01055
 46 O    -0.01874    0.01811   -0.01055
 47 O     0.00000   -0.00747   -0.03990
 48 O     0.00000   -0.00252    1.42028
 49 Sn   -0.00000    0.01095   -2.39725
 50 Sn    0.00000   -0.00773    1.43713
 51 O    -2.40828    0.02279   -0.72759
 52 O     2.40828    0.02279   -0.72759
 53 O    -0.00000    0.00296    0.03140
 54 O     0.00000   -0.00352    0.35092
 55 Sn   -0.00000    0.01983    0.71779
 56 Sn   -0.00000    0.07739    0.12511
 57 O    -0.98919   -0.01614    0.07361
 58 O     0.98919   -0.01614    0.07361
 59 O    -0.00000    0.03424   -0.40061
 60 O     0.00000   -0.02826    0.00427
 61 Sn   -0.00000    0.00388   -0.00482
 62 Sn   -0.00000    0.00246   -0.00693
 63 O     0.01108   -0.00830   -0.01333
 64 O    -0.01108   -0.00830   -0.01333
 65 O     0.00000   -0.01623    0.02308
 66 O     0.00000   -0.00034   -0.00827
 67 Sn   -0.00000    0.00226    0.06518
 68 Sn   -0.00000    0.03425    0.04348
 69 O    -0.02832   -0.02290    0.03768
 70 O     0.02832   -0.02290    0.03768
 71 O    -0.00000    0.01092   -0.02946
 72 N    -0.00000    0.80086   -0.19268
 73 N     0.00000   -0.80180    0.29086
 74 O     0.00000   -0.08231    0.12145

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   OSn   O         
        O Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.211293   27.140300    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.163031   27.467986    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.647533   24.146761    ( 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  17:59:59  -3.59   +inf  -458.002087    2      1      
iter:   2  18:02:08  -4.55  -3.96  -457.994825    3      1      
iter:   3  18:04:17  -5.17  -3.98  -457.998761    3      1      
iter:   4  18:06:27  -4.98  -4.29  -457.998239    2      1      
iter:   5  18:08:35  -5.78  -4.47  -457.998754    2      1      
iter:   6  18:10:40  -5.86  -4.60  -457.998477    2      1      
iter:   7  18:12:40  -6.04  -4.77  -457.998352    2      1      
iter:   8  18:14:43  -6.61  -4.88  -457.998427    2      1      
iter:   9  18:16:37  -7.26  -5.03  -457.998502    2      1      
iter:  10  18:18:23  -7.67  -5.10  -457.998547    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896743, -49.098012, -0.393141) |e|*Ang

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

Kinetic:       +780.954612
Potential:     -745.203979
External:        +0.000000
XC:            -513.009656
Entropy (-ST):   -0.319348
Local:          +19.420150
--------------------------
Free energy:   -458.158221
Extrapolated:  -457.998547

Fermi level: -6.79832

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11094    0.21288
  0   319     -7.11042    0.21283
  0   320     -6.78195    0.10204
  0   321     -6.74554    0.08245

  1   318     -7.12839    0.42865
  1   319     -7.11060    0.42570
  1   320     -6.76682    0.18751
  1   321     -6.58824    0.04845



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41645
  1 Sn   -0.00000    0.00629   -2.42903
  2 Sn   -0.00000    0.01027    1.44702
  3 O    -2.38627   -0.00170   -0.71176
  4 O     2.38627   -0.00170   -0.71176
  5 O     0.00000   -0.00800    0.01702
  6 O     0.00000   -0.00355    0.34434
  7 Sn   -0.00000    0.00673    0.70015
  8 Sn   -0.00000    0.01664    0.35356
  9 O    -0.91608    0.05444    0.03199
 10 O     0.91608    0.05444    0.03199
 11 O     0.00000   -0.00400   -0.36586
 12 O    -0.00000    0.00876   -0.00614
 13 Sn   -0.00000    0.01538   -0.00534
 14 Sn    0.00000   -0.00317   -0.01244
 15 O    -0.01355   -0.00314    0.00495
 16 O     0.01355   -0.00314    0.00495
 17 O    -0.00000    0.00223    0.00055
 18 O     0.00000   -0.00312   -0.01062
 19 Sn    0.00000   -0.00963    0.04162
 20 Ir   -0.00000    0.00427   -0.10573
 21 O    -0.02165    0.03691    0.03595
 22 O     0.02165    0.03691    0.03595
 23 O     0.00000   -0.01298   -0.02570
 24 O    -0.00000    0.00044    1.38044
 25 Sn    0.00000   -0.01727   -2.39066
 26 Sn    0.00000   -0.00244    1.39857
 27 O    -2.40863   -0.02104   -0.72920
 28 O     2.40863   -0.02104   -0.72920
 29 O    -0.00000    0.00424   -0.02069
 30 O    -0.00000    0.00687    0.40180
 31 Sn    0.00000   -0.02587    0.70592
 32 Sn    0.00000   -0.10675    0.11227
 33 O    -0.97306   -0.05509    0.02754
 34 O     0.97306   -0.05509    0.02754
 35 O     0.00000   -0.05598   -0.48048
 36 O    -0.00000    0.00679   -0.00825
 37 Sn    0.00000   -0.01517   -0.00499
 38 Sn    0.00000   -0.00143    0.00116
 39 O    -0.00207    0.01220   -0.00990
 40 O     0.00207    0.01220   -0.00990
 41 O    -0.00000    0.01880    0.02052
 42 O     0.00000    0.00153   -0.01415
 43 Sn   -0.00000    0.01613    0.05668
 44 Sn    0.00000   -0.01018   -0.23388
 45 O     0.02468    0.02381   -0.01907
 46 O    -0.02468    0.02381   -0.01907
 47 O     0.00000   -0.00647   -0.03979
 48 O     0.00000   -0.00252    1.42028
 49 Sn   -0.00000    0.01094   -2.39718
 50 Sn    0.00000   -0.00773    1.43728
 51 O    -2.40821    0.02279   -0.72743
 52 O     2.40821    0.02279   -0.72743
 53 O    -0.00000    0.00297    0.03151
 54 O     0.00000   -0.00351    0.35094
 55 Sn   -0.00000    0.01973    0.71790
 56 Sn   -0.00000    0.07734    0.12510
 57 O    -0.98919   -0.01607    0.07361
 58 O     0.98919   -0.01607    0.07361
 59 O    -0.00000    0.03433   -0.40062
 60 O     0.00000   -0.02813    0.00455
 61 Sn   -0.00000    0.00259   -0.00466
 62 Sn   -0.00000    0.00199   -0.00731
 63 O     0.01106   -0.00785   -0.01333
 64 O    -0.01106   -0.00785   -0.01333
 65 O     0.00000   -0.01530    0.02428
 66 O     0.00000    0.00036   -0.00789
 67 Sn   -0.00000    0.00066    0.06510
 68 Sn   -0.00000    0.02929    0.04357
 69 O    -0.02827   -0.02145    0.03759
 70 O     0.02827   -0.02145    0.03759
 71 O    -0.00000    0.01187   -0.02950
 72 N    -0.00000    0.81836   -0.22826
 73 N     0.00000   -0.84784    0.31026
 74 O     0.00000   -0.11396    0.11178

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   OSn   O         
        O Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.204256   27.137813    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.156908   27.467501    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.654539   24.146925    ( 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  18:37:42  -3.57   +inf  -458.000151    2      1      
iter:   2  18:39:49  -4.53  -4.05  -457.994958    3      1      
iter:   3  18:41:58  -5.14  -4.07  -457.997966    3      1      
iter:   4  18:44:05  -4.90  -4.31  -457.997487    2      1      
iter:   5  18:46:14  -5.87  -4.52  -457.997696    2      1      
iter:   6  18:48:20  -5.94  -4.63  -457.997526    2      1      
iter:   7  18:50:21  -6.00  -4.78  -457.997522    2      1      
iter:   8  18:52:25  -6.47  -4.93  -457.997584    2      1      
iter:   9  18:54:19  -7.17  -5.14  -457.997638    2      1      
iter:  10  18:56:18  -7.85  -5.21  -457.997540    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896733, -49.097733, -0.393652) |e|*Ang

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

Kinetic:       +780.973688
Potential:     -745.215112
External:        +0.000000
XC:            -513.015717
Entropy (-ST):   -0.319507
Local:          +19.419355
--------------------------
Free energy:   -458.157294
Extrapolated:  -457.997540

Fermi level: -6.79890

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11136    0.21287
  0   319     -7.11085    0.21282
  0   320     -6.78250    0.10202
  0   321     -6.74606    0.08242

  1   318     -7.12882    0.42862
  1   319     -7.11102    0.42567
  1   320     -6.76742    0.18752
  1   321     -6.58893    0.04850



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41626
  1 Sn   -0.00000    0.00630   -2.42911
  2 Sn   -0.00000    0.01027    1.44684
  3 O    -2.38627   -0.00170   -0.71176
  4 O     2.38627   -0.00170   -0.71176
  5 O     0.00000   -0.00801    0.01706
  6 O     0.00000   -0.00357    0.34432
  7 Sn   -0.00000    0.00677    0.70016
  8 Sn   -0.00000    0.01672    0.35365
  9 O    -0.91609    0.05443    0.03198
 10 O     0.91609    0.05443    0.03198
 11 O     0.00000   -0.00415   -0.36595
 12 O    -0.00000    0.00880   -0.00611
 13 Sn   -0.00000    0.01555   -0.00632
 14 Sn    0.00000   -0.00231   -0.01234
 15 O    -0.01354   -0.00332    0.00505
 16 O     0.01354   -0.00332    0.00505
 17 O    -0.00000    0.00069    0.00033
 18 O     0.00000   -0.00458   -0.01088
 19 Sn    0.00000   -0.00887    0.04219
 20 Ir   -0.00000    0.01893   -0.09511
 21 O    -0.02645    0.04196    0.04339
 22 O     0.02645    0.04196    0.04339
 23 O     0.00000   -0.01467   -0.02530
 24 O    -0.00000    0.00044    1.38025
 25 Sn    0.00000   -0.01726   -2.39073
 26 Sn    0.00000   -0.00245    1.39840
 27 O    -2.40863   -0.02104   -0.72920
 28 O     2.40863   -0.02104   -0.72920
 29 O    -0.00000    0.00425   -0.02065
 30 O    -0.00000    0.00688    0.40175
 31 Sn    0.00000   -0.02582    0.70605
 32 Sn    0.00000   -0.10678    0.11258
 33 O    -0.97303   -0.05514    0.02747
 34 O     0.97303   -0.05514    0.02747
 35 O     0.00000   -0.05591   -0.48063
 36 O    -0.00000    0.00689   -0.00873
 37 Sn    0.00000   -0.01457   -0.00386
 38 Sn    0.00000   -0.00183    0.00184
 39 O    -0.00202    0.01200   -0.01021
 40 O     0.00202    0.01200   -0.01021
 41 O    -0.00000    0.01974    0.01897
 42 O     0.00000    0.00225   -0.01481
 43 Sn   -0.00000    0.01701    0.05696
 44 Sn    0.00000   -0.01550   -0.23257
 45 O     0.03045    0.02960   -0.02689
 46 O    -0.03045    0.02960   -0.02689
 47 O     0.00000   -0.00553   -0.03945
 48 O     0.00000   -0.00253    1.42009
 49 Sn   -0.00000    0.01094   -2.39725
 50 Sn    0.00000   -0.00773    1.43708
 51 O    -2.40822    0.02279   -0.72744
 52 O     2.40822    0.02279   -0.72744
 53 O    -0.00000    0.00298    0.03155
 54 O     0.00000   -0.00350    0.35093
 55 Sn   -0.00000    0.01963    0.71799
 56 Sn   -0.00000    0.07728    0.12510
 57 O    -0.98918   -0.01600    0.07356
 58 O     0.98918   -0.01600    0.07356
 59 O    -0.00000    0.03442   -0.40065
 60 O     0.00000   -0.02801    0.00477
 61 Sn   -0.00000    0.00130   -0.00448
 62 Sn   -0.00000    0.00150   -0.00775
 63 O     0.01107   -0.00742   -0.01340
 64 O    -0.01107   -0.00742   -0.01340
 65 O     0.00000   -0.01440    0.02534
 66 O     0.00000    0.00099   -0.00768
 67 Sn    0.00000   -0.00103    0.06547
 68 Sn   -0.00000    0.02426    0.04386
 69 O    -0.02825   -0.02012    0.03760
 70 O     0.02825   -0.02012    0.03760
 71 O    -0.00000    0.01268   -0.02929
 72 N    -0.00000    0.87835   -0.22410
 73 N     0.00000   -0.87249    0.34529
 74 O     0.00000   -0.17401    0.10285

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   OSn   O         
        O Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.197690   27.135453    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.150704   27.467427    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.660168   24.147078    ( 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  19:15:12  -3.64   +inf  -457.998524    3      1      
iter:   2  19:17:19  -4.59  -4.14  -457.995492    3      1      
iter:   3  19:19:26  -5.19  -4.20  -457.997764    3      1      
iter:   4  19:21:36  -4.99  -4.30  -457.996840    3      1      
iter:   5  19:23:44  -5.83  -4.57  -457.996819    2      1      
iter:   6  19:25:53  -5.86  -4.69  -457.996707    3      1      
iter:   7  19:28:03  -6.11  -4.84  -457.996984    3      1      
iter:   8  19:30:11  -6.58  -5.01  -457.996656    2      1      
iter:   9  19:32:07  -7.25  -5.07  -457.996944    2      1      
iter:  10  19:34:02  -7.76  -5.15  -457.996744    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896730, -49.097831, -0.393784) |e|*Ang

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

Kinetic:       +780.877470
Potential:     -745.132472
External:        +0.000000
XC:            -513.000314
Entropy (-ST):   -0.319542
Local:          +19.418344
--------------------------
Free energy:   -458.156515
Extrapolated:  -457.996744

Fermi level: -6.79918

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11169    0.21287
  0   319     -7.11118    0.21282
  0   320     -6.78280    0.10203
  0   321     -6.74624    0.08237

  1   318     -7.12914    0.42863
  1   319     -7.11136    0.42568
  1   320     -6.76767    0.18749
  1   321     -6.58928    0.04853



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41628
  1 Sn   -0.00000    0.00630   -2.42933
  2 Sn   -0.00000    0.01027    1.44645
  3 O    -2.38623   -0.00170   -0.71192
  4 O     2.38623   -0.00170   -0.71192
  5 O     0.00000   -0.00802    0.01683
  6 O     0.00000   -0.00358    0.34413
  7 Sn   -0.00000    0.00681    0.70026
  8 Sn   -0.00000    0.01678    0.35374
  9 O    -0.91615    0.05442    0.03187
 10 O     0.91615    0.05442    0.03187
 11 O     0.00000   -0.00426   -0.36617
 12 O    -0.00000    0.00884   -0.00612
 13 Sn   -0.00000    0.01572   -0.00708
 14 Sn    0.00000   -0.00161   -0.01224
 15 O    -0.01353   -0.00342    0.00507
 16 O     0.01353   -0.00342    0.00507
 17 O     0.00000   -0.00055    0.00048
 18 O     0.00000   -0.00571   -0.01140
 19 Sn    0.00000   -0.00834    0.04332
 20 Ir   -0.00000    0.03164   -0.08568
 21 O    -0.03031    0.04610    0.04911
 22 O     0.03031    0.04610    0.04911
 23 O     0.00000   -0.01609   -0.02440
 24 O    -0.00000    0.00044    1.38026
 25 Sn    0.00000   -0.01726   -2.39095
 26 Sn    0.00000   -0.00245    1.39802
 27 O    -2.40859   -0.02104   -0.72936
 28 O     2.40859   -0.02104   -0.72936
 29 O    -0.00000    0.00425   -0.02089
 30 O    -0.00000    0.00689    0.40154
 31 Sn    0.00000   -0.02579    0.70624
 32 Sn    0.00000   -0.10681    0.11285
 33 O    -0.97305   -0.05518    0.02732
 34 O     0.97305   -0.05518    0.02732
 35 O     0.00000   -0.05586   -0.48089
 36 O    -0.00000    0.00696   -0.00923
 37 Sn    0.00000   -0.01414   -0.00290
 38 Sn    0.00000   -0.00216    0.00231
 39 O    -0.00194    0.01178   -0.01050
 40 O     0.00194    0.01178   -0.01050
 41 O    -0.00000    0.02041    0.01753
 42 O     0.00000    0.00275   -0.01576
 43 Sn   -0.00000    0.01763    0.05821
 44 Sn    0.00000   -0.01986   -0.22994
 45 O     0.03488    0.03383   -0.03346
 46 O    -0.03488    0.03383   -0.03346
 47 O     0.00000   -0.00485   -0.03863
 48 O     0.00000   -0.00253    1.42011
 49 Sn   -0.00000    0.01093   -2.39747
 50 Sn    0.00000   -0.00773    1.43668
 51 O    -2.40818    0.02279   -0.72759
 52 O     2.40818    0.02279   -0.72759
 53 O    -0.00000    0.00299    0.03133
 54 O     0.00000   -0.00349    0.35075
 55 Sn   -0.00000    0.01955    0.71811
 56 Sn   -0.00000    0.07725    0.12512
 57 O    -0.98920   -0.01595    0.07342
 58 O     0.98920   -0.01595    0.07342
 59 O    -0.00000    0.03451   -0.40083
 60 O     0.00000   -0.02791    0.00482
 61 Sn   -0.00000    0.00027   -0.00435
 62 Sn   -0.00000    0.00111   -0.00810
 63 O     0.01107   -0.00706   -0.01359
 64 O    -0.01107   -0.00706   -0.01359
 65 O     0.00000   -0.01360    0.02603
 66 O     0.00000    0.00153   -0.00766
 67 Sn    0.00000   -0.00226    0.06668
 68 Sn   -0.00000    0.02034    0.04501
 69 O    -0.02823   -0.01900    0.03761
 70 O     0.02823   -0.01900    0.03761
 71 O    -0.00000    0.01337   -0.02857
 72 N    -0.00000    0.87415   -0.18930
 73 N     0.00000   -0.83961    0.36727
 74 O     0.00000   -0.21435    0.09269

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   OSn   O         
        O Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.190455   27.133286    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.144190   27.467693    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.665421   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  19:52:46  -3.61   +inf  -457.998441    3      1      
iter:   2  19:54:50  -4.54  -4.07  -457.992726    3      1      
iter:   3  19:56:53  -5.14  -4.07  -457.996035    3      1      
iter:   4  19:58:56  -4.84  -4.37  -457.995387    3      1      
iter:   5  20:00:55  -5.87  -4.65  -457.995560    2      1      
iter:   6  20:03:00  -6.09  -4.73  -457.995468    2      1      
iter:   7  20:05:03  -6.14  -4.87  -457.995471    2      1      
iter:   8  20:07:06  -6.91  -5.08  -457.995531    2      1      
iter:   9  20:09:06  -7.22  -5.21  -457.995636    2      1      
iter:  10  20:11:04  -7.52  -5.31  -457.995443    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896714, -49.097504, -0.394477) |e|*Ang

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

Kinetic:       +780.857923
Potential:     -745.114788
External:        +0.000000
XC:            -512.997019
Entropy (-ST):   -0.319699
Local:          +19.418290
--------------------------
Free energy:   -458.155293
Extrapolated:  -457.995443

Fermi level: -6.79977

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11213    0.21286
  0   319     -7.11162    0.21281
  0   320     -6.78335    0.10201
  0   321     -6.74675    0.08232

  1   318     -7.12958    0.42861
  1   319     -7.11179    0.42565
  1   320     -6.76826    0.18749
  1   321     -6.59001    0.04859



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41624
  1 Sn   -0.00000    0.00630   -2.42908
  2 Sn   -0.00000    0.01028    1.44660
  3 O    -2.38644   -0.00170   -0.71199
  4 O     2.38644   -0.00170   -0.71199
  5 O     0.00000   -0.00803    0.01686
  6 O     0.00000   -0.00359    0.34413
  7 Sn   -0.00000    0.00684    0.70023
  8 Sn   -0.00000    0.01685    0.35373
  9 O    -0.91615    0.05441    0.03193
 10 O     0.91615    0.05441    0.03193
 11 O     0.00000   -0.00436   -0.36615
 12 O    -0.00000    0.00891   -0.00601
 13 Sn   -0.00000    0.01583   -0.00749
 14 Sn    0.00000   -0.00102   -0.01214
 15 O    -0.01352   -0.00355    0.00519
 16 O     0.01352   -0.00355    0.00519
 17 O     0.00000   -0.00213    0.00076
 18 O     0.00000   -0.00682   -0.01146
 19 Sn    0.00000   -0.00761    0.04237
 20 Ir   -0.00000    0.04655   -0.07927
 21 O    -0.03320    0.04954    0.05317
 22 O     0.03320    0.04954    0.05317
 23 O     0.00000   -0.01676   -0.02467
 24 O    -0.00000    0.00044    1.38022
 25 Sn    0.00000   -0.01726   -2.39069
 26 Sn    0.00000   -0.00245    1.39819
 27 O    -2.40880   -0.02104   -0.72944
 28 O     2.40880   -0.02104   -0.72944
 29 O    -0.00000    0.00425   -0.02086
 30 O    -0.00000    0.00689    0.40152
 31 Sn    0.00000   -0.02575    0.70630
 32 Sn    0.00000   -0.10683    0.11302
 33 O    -0.97303   -0.05521    0.02734
 34 O     0.97303   -0.05521    0.02734
 35 O     0.00000   -0.05580   -0.48092
 36 O    -0.00000    0.00702   -0.00950
 37 Sn    0.00000   -0.01349   -0.00232
 38 Sn    0.00000   -0.00245    0.00285
 39 O    -0.00188    0.01167   -0.01073
 40 O     0.00188    0.01167   -0.01073
 41 O    -0.00000    0.02116    0.01632
 42 O     0.00000    0.00331   -0.01596
 43 Sn   -0.00000    0.01830    0.05839
 44 Sn    0.00000   -0.02450   -0.22898
 45 O     0.03841    0.03790   -0.03806
 46 O    -0.03841    0.03790   -0.03806
 47 O     0.00000   -0.00447   -0.03898
 48 O     0.00000   -0.00253    1.42007
 49 Sn   -0.00000    0.01093   -2.39721
 50 Sn    0.00000   -0.00774    1.43683
 51 O    -2.40839    0.02279   -0.72767
 52 O     2.40839    0.02279   -0.72767
 53 O    -0.00000    0.00299    0.03135
 54 O     0.00000   -0.00348    0.35077
 55 Sn   -0.00000    0.01947    0.71815
 56 Sn   -0.00000    0.07719    0.12503
 57 O    -0.98919   -0.01591    0.07346
 58 O     0.98919   -0.01591    0.07346
 59 O    -0.00000    0.03456   -0.40078
 60 O     0.00000   -0.02784    0.00505
 61 Sn    0.00000   -0.00075   -0.00424
 62 Sn   -0.00000    0.00080   -0.00841
 63 O     0.01109   -0.00679   -0.01363
 64 O    -0.01109   -0.00679   -0.01363
 65 O     0.00000   -0.01285    0.02698
 66 O     0.00000    0.00202   -0.00764
 67 Sn    0.00000   -0.00387    0.06616
 68 Sn   -0.00000    0.01614    0.04317
 69 O    -0.02826   -0.01825    0.03758
 70 O     0.02826   -0.01825    0.03758
 71 O    -0.00000    0.01385   -0.02899
 72 N    -0.00000    0.89140   -0.22770
 73 N     0.00000   -0.86861    0.36069
 74 O     0.00000   -0.23735    0.08194

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   OSn   O         
        O Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.184007   27.130958    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.137733   27.468242    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.669140   24.147330    ( 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  20:30:13  -3.68   +inf  -457.996249    3      1      
iter:   2  20:32:17  -4.61  -4.08  -457.995018    3      1      
iter:   3  20:34:17  -5.07  -4.22  -457.997114    2      1      
iter:   4  20:36:21  -5.12  -4.24  -457.994983    3      1      
iter:   5  20:38:22  -5.68  -4.50  -457.995046    2      1      
iter:   6  20:40:25  -5.75  -4.71  -457.995074    3      1      
iter:   7  20:42:28  -6.23  -4.81  -457.995434    3      1      
iter:   8  20:44:31  -6.51  -4.87  -457.995373    2      1      
iter:   9  20:46:27  -6.98  -4.91  -457.995177    2      1      
iter:  10  20:48:22  -7.36  -5.12  -457.995063    2      1      
iter:  11  20:50:12  -7.95  -5.17  -457.995161    2      1      

Converged after 11 iterations.

Dipole moment: (-61.896705, -49.097722, -0.394573) |e|*Ang

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

Kinetic:       +780.675901
Potential:     -744.964707
External:        +0.000000
XC:            -512.964208
Entropy (-ST):   -0.319426
Local:          +19.417566
--------------------------
Free energy:   -458.154874
Extrapolated:  -457.995161

Fermi level: -6.79941

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11225    0.21290
  0   319     -7.11174    0.21285
  0   320     -6.78358    0.10233
  0   321     -6.74614    0.08220

  1   318     -7.12971    0.42868
  1   319     -7.11191    0.42574
  1   320     -6.76771    0.18729
  1   321     -6.58958    0.04856



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41652
  1 Sn   -0.00000    0.00630   -2.42913
  2 Sn   -0.00000    0.01028    1.44748
  3 O    -2.38562   -0.00170   -0.71119
  4 O     2.38562   -0.00170   -0.71119
  5 O     0.00000   -0.00804    0.01703
  6 O     0.00000   -0.00360    0.34416
  7 Sn   -0.00000    0.00686    0.70048
  8 Sn   -0.00000    0.01689    0.35399
  9 O    -0.91616    0.05440    0.03190
 10 O     0.91616    0.05440    0.03190
 11 O     0.00000   -0.00444   -0.36636
 12 O    -0.00000    0.00894   -0.00625
 13 Sn   -0.00000    0.01589   -0.00775
 14 Sn    0.00000   -0.00056   -0.01200
 15 O    -0.01345   -0.00363    0.00512
 16 O     0.01345   -0.00363    0.00512
 17 O     0.00000   -0.00282    0.00030
 18 O     0.00000   -0.00755   -0.01209
 19 Sn    0.00000   -0.00713    0.04320
 20 Ir   -0.00000    0.05484   -0.06447
 21 O    -0.03604    0.05265    0.05672
 22 O     0.03604    0.05265    0.05672
 23 O     0.00000   -0.01774   -0.02427
 24 O    -0.00000    0.00044    1.38050
 25 Sn    0.00000   -0.01726   -2.39074
 26 Sn    0.00000   -0.00245    1.39906
 27 O    -2.40799   -0.02104   -0.72864
 28 O     2.40799   -0.02104   -0.72864
 29 O    -0.00000    0.00425   -0.02070
 30 O    -0.00000    0.00689    0.40154
 31 Sn    0.00000   -0.02572    0.70662
 32 Sn    0.00000   -0.10684    0.11342
 33 O    -0.97301   -0.05523    0.02729
 34 O     0.97301   -0.05523    0.02729
 35 O     0.00000   -0.05577   -0.48116
 36 O    -0.00000    0.00706   -0.00997
 37 Sn    0.00000   -0.01317   -0.00139
 38 Sn    0.00000   -0.00268    0.00330
 39 O    -0.00179    0.01155   -0.01098
 40 O     0.00179    0.01155   -0.01098
 41 O    -0.00000    0.02158    0.01516
 42 O     0.00000    0.00368   -0.01683
 43 Sn   -0.00000    0.01858    0.05932
 44 Sn    0.00000   -0.02737   -0.22713
 45 O     0.04117    0.04020   -0.04350
 46 O    -0.04117    0.04020   -0.04350
 47 O     0.00000   -0.00397   -0.03849
 48 O     0.00000   -0.00253    1.42035
 49 Sn   -0.00000    0.01093   -2.39725
 50 Sn    0.00000   -0.00774    1.43770
 51 O    -2.40757    0.02279   -0.72687
 52 O     2.40757    0.02279   -0.72687
 53 O    -0.00000    0.00300    0.03152
 54 O     0.00000   -0.00348    0.35081
 55 Sn   -0.00000    0.01942    0.71844
 56 Sn   -0.00000    0.07716    0.12528
 57 O    -0.98918   -0.01587    0.07340
 58 O     0.98918   -0.01587    0.07340
 59 O    -0.00000    0.03461   -0.40097
 60 O     0.00000   -0.02778    0.00493
 61 Sn    0.00000   -0.00140   -0.00399
 62 Sn   -0.00000    0.00056   -0.00856
 63 O     0.01111   -0.00656   -0.01381
 64 O    -0.01111   -0.00656   -0.01381
 65 O     0.00000   -0.01234    0.02723
 66 O     0.00000    0.00232   -0.00795
 67 Sn    0.00000   -0.00468    0.06680
 68 Sn    0.00000    0.01362    0.04402
 69 O    -0.02823   -0.01746    0.03735
 70 O     0.02823   -0.01746    0.03735
 71 O    -0.00000    0.01433   -0.02867
 72 N    -0.00000    0.80675   -0.22249
 73 N     0.00000   -0.72743    0.28966
 74 O     0.00000   -0.24992    0.06831

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   OSn   O         
        O Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.177386   27.128122    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.131591   27.468183    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.672531   24.147417    ( 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  21:07:42  -3.69   +inf  -457.990577    3      1      
iter:   2  21:09:42  -4.58  -3.93  -457.999823    3      1      
iter:   3  21:11:44  -5.16  -3.93  -457.994459    3      1      
iter:   4  21:13:45  -5.01  -4.36  -457.994020    3      1      
iter:   5  21:15:46  -5.76  -4.54  -457.994479    2      1      
iter:   6  21:17:49  -5.84  -4.70  -457.994031    3      1      
iter:   7  21:19:50  -6.15  -4.81  -457.994687    2      1      
iter:   8  21:21:54  -6.53  -4.92  -457.994540    2      1      
iter:   9  21:23:48  -7.13  -5.03  -457.994464    2      1      
iter:  10  21:25:43  -7.45  -5.13  -457.994160    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896700, -49.097685, -0.395182) |e|*Ang

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

Kinetic:       +780.598268
Potential:     -744.900430
External:        +0.000000
XC:            -512.949563
Entropy (-ST):   -0.319874
Local:          +19.417502
--------------------------
Free energy:   -458.154097
Extrapolated:  -457.994160

Fermi level: -6.80033

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11253    0.21284
  0   319     -7.11202    0.21280
  0   320     -6.78422    0.10218
  0   321     -6.74711    0.08223

  1   318     -7.13001    0.42859
  1   319     -7.11218    0.42562
  1   320     -6.76875    0.18743
  1   321     -6.59071    0.04865



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41579
  1 Sn   -0.00000    0.00630   -2.42934
  2 Sn   -0.00000    0.01028    1.44698
  3 O    -2.38575   -0.00170   -0.71120
  4 O     2.38575   -0.00170   -0.71120
  5 O     0.00000   -0.00805    0.01731
  6 O     0.00000   -0.00361    0.34431
  7 Sn   -0.00000    0.00688    0.70041
  8 Sn   -0.00000    0.01693    0.35410
  9 O    -0.91611    0.05439    0.03195
 10 O     0.91611    0.05439    0.03195
 11 O     0.00000   -0.00451   -0.36634
 12 O    -0.00000    0.00896   -0.00615
 13 Sn   -0.00000    0.01584   -0.00821
 14 Sn    0.00000   -0.00015   -0.01187
 15 O    -0.01344   -0.00371    0.00518
 16 O     0.01344   -0.00371    0.00518
 17 O     0.00000   -0.00364    0.00074
 18 O     0.00000   -0.00830   -0.01213
 19 Sn    0.00000   -0.00663    0.04306
 20 Ir   -0.00000    0.06191   -0.06202
 21 O    -0.03823    0.05484    0.06056
 22 O     0.03823    0.05484    0.06056
 23 O     0.00000   -0.01862   -0.02437
 24 O    -0.00000    0.00044    1.37976
 25 Sn    0.00000   -0.01725   -2.39094
 26 Sn    0.00000   -0.00245    1.39857
 27 O    -2.40812   -0.02104   -0.72865
 28 O     2.40812   -0.02104   -0.72865
 29 O    -0.00000    0.00425   -0.02042
 30 O    -0.00000    0.00689    0.40168
 31 Sn    0.00000   -0.02569    0.70661
 32 Sn    0.00000   -0.10685    0.11365
 33 O    -0.97294   -0.05525    0.02731
 34 O     0.97294   -0.05525    0.02731
 35 O     0.00000   -0.05573   -0.48117
 36 O    -0.00000    0.00711   -0.01018
 37 Sn    0.00000   -0.01276   -0.00089
 38 Sn    0.00000   -0.00286    0.00373
 39 O    -0.00178    0.01148   -0.01113
 40 O     0.00178    0.01148   -0.01113
 41 O    -0.00000    0.02205    0.01440
 42 O    -0.00000    0.00404   -0.01699
 43 Sn   -0.00000    0.01899    0.05878
 44 Sn    0.00000   -0.03000   -0.22740
 45 O     0.04422    0.04330   -0.04698
 46 O    -0.04422    0.04330   -0.04698
 47 O     0.00000   -0.00346   -0.03858
 48 O     0.00000   -0.00254    1.41962
 49 Sn   -0.00000    0.01092   -2.39747
 50 Sn    0.00000   -0.00774    1.43719
 51 O    -2.40770    0.02279   -0.72688
 52 O     2.40770    0.02279   -0.72688
 53 O    -0.00000    0.00301    0.03180
 54 O     0.00000   -0.00347    0.35097
 55 Sn   -0.00000    0.01937    0.71840
 56 Sn   -0.00000    0.07713    0.12535
 57 O    -0.98911   -0.01584    0.07344
 58 O     0.98911   -0.01584    0.07344
 59 O    -0.00000    0.03465   -0.40091
 60 O     0.00000   -0.02772    0.00506
 61 Sn    0.00000   -0.00202   -0.00387
 62 Sn   -0.00000    0.00032   -0.00879
 63 O     0.01114   -0.00638   -0.01382
 64 O    -0.01114   -0.00638   -0.01382
 65 O     0.00000   -0.01191    0.02775
 66 O     0.00000    0.00265   -0.00794
 67 Sn    0.00000   -0.00561    0.06663
 68 Sn    0.00000    0.01124    0.04364
 69 O    -0.02820   -0.01681    0.03740
 70 O     0.02820   -0.01681    0.03740
 71 O    -0.00000    0.01470   -0.02880
 72 N    -0.00000    0.70907   -0.21376
 73 N     0.00000   -0.68593    0.25750
 74 O     0.00000   -0.26098    0.05507

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   OSn   O         
        O Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.171232   27.125440    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.125575   27.468335    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.674277   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  21:45:09  -3.75   +inf  -457.997118    3      1      
iter:   2  21:47:11  -4.66  -4.01  -457.993153    3      1      
iter:   3  21:49:12  -5.23  -4.11  -457.996148    3      1      
iter:   4  21:51:15  -5.10  -4.21  -457.994477    3      1      
iter:   5  21:53:17  -5.63  -4.53  -457.994434    2      1      
iter:   6  21:55:18  -5.78  -4.75  -457.994460    3      1      
iter:   7  21:57:21  -6.29  -4.87  -457.994926    2      1      
iter:   8  21:59:26  -6.51  -4.88  -457.994798    3      1      
iter:   9  22:01:20  -7.05  -4.93  -457.994637    2      1      
iter:  10  22:03:16  -7.42  -5.15  -457.994515    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896707, -49.097925, -0.395421) |e|*Ang

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

Kinetic:       +780.442175
Potential:     -744.771844
External:        +0.000000
XC:            -512.921443
Entropy (-ST):   -0.319679
Local:          +19.416437
--------------------------
Free energy:   -458.154355
Extrapolated:  -457.994515

Fermi level: -6.80041

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11296    0.21287
  0   319     -7.11244    0.21283
  0   320     -6.78451    0.10229
  0   321     -6.74707    0.08216

  1   318     -7.13043    0.42864
  1   319     -7.11261    0.42568
  1   320     -6.76873    0.18732
  1   321     -6.59075    0.04864



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41604
  1 Sn   -0.00000    0.00630   -2.42955
  2 Sn   -0.00000    0.01028    1.44688
  3 O    -2.38558   -0.00170   -0.71137
  4 O     2.38558   -0.00170   -0.71137
  5 O     0.00000   -0.00805    0.01698
  6 O     0.00000   -0.00361    0.34415
  7 Sn   -0.00000    0.00689    0.70050
  8 Sn   -0.00000    0.01695    0.35413
  9 O    -0.91615    0.05439    0.03187
 10 O     0.91615    0.05439    0.03187
 11 O     0.00000   -0.00454   -0.36643
 12 O    -0.00000    0.00897   -0.00620
 13 Sn   -0.00000    0.01593   -0.00834
 14 Sn   -0.00000    0.00008   -0.01178
 15 O    -0.01346   -0.00376    0.00523
 16 O     0.01346   -0.00376    0.00523
 17 O     0.00000   -0.00399    0.00039
 18 O     0.00000   -0.00860   -0.01210
 19 Sn    0.00000   -0.00654    0.04400
 20 Ir   -0.00000    0.06663   -0.05144
 21 O    -0.03931    0.05613    0.06251
 22 O     0.03931    0.05613    0.06251
 23 O     0.00000   -0.01908   -0.02365
 24 O    -0.00000    0.00044    1.38002
 25 Sn    0.00000   -0.01725   -2.39116
 26 Sn    0.00000   -0.00245    1.39847
 27 O    -2.40794   -0.02104   -0.72882
 28 O     2.40794   -0.02104   -0.72882
 29 O    -0.00000    0.00425   -0.02075
 30 O    -0.00000    0.00690    0.40151
 31 Sn    0.00000   -0.02568    0.70673
 32 Sn    0.00000   -0.10686    0.11375
 33 O    -0.97297   -0.05526    0.02722
 34 O     0.97297   -0.05526    0.02722
 35 O     0.00000   -0.05571   -0.48126
 36 O    -0.00000    0.00713   -0.01035
 37 Sn    0.00000   -0.01263   -0.00046
 38 Sn    0.00000   -0.00296    0.00393
 39 O    -0.00176    0.01141   -0.01114
 40 O     0.00176    0.01141   -0.01114
 41 O    -0.00000    0.02226    0.01400
 42 O    -0.00000    0.00417   -0.01712
 43 Sn   -0.00000    0.01920    0.05989
 44 Sn    0.00000   -0.03139   -0.22542
 45 O     0.04562    0.04449   -0.04892
 46 O    -0.04562    0.04449   -0.04892
 47 O     0.00000   -0.00325   -0.03796
 48 O     0.00000   -0.00255    1.41987
 49 Sn   -0.00000    0.01092   -2.39768
 50 Sn    0.00000   -0.00774    1.43709
 51 O    -2.40752    0.02279   -0.72705
 52 O     2.40752    0.02279   -0.72705
 53 O    -0.00000    0.00301    0.03148
 54 O     0.00000   -0.00347    0.35081
 55 Sn   -0.00000    0.01935    0.71850
 56 Sn   -0.00000    0.07712    0.12539
 57 O    -0.98914   -0.01582    0.07335
 58 O     0.98914   -0.01582    0.07335
 59 O    -0.00000    0.03467   -0.40098
 60 O     0.00000   -0.02769    0.00506
 61 Sn    0.00000   -0.00233   -0.00373
 62 Sn   -0.00000    0.00018   -0.00878
 63 O     0.01112   -0.00625   -0.01380
 64 O    -0.01112   -0.00625   -0.01380
 65 O     0.00000   -0.01171    0.02795
 66 O     0.00000    0.00279   -0.00757
 67 Sn    0.00000   -0.00596    0.06763
 68 Sn    0.00000    0.01008    0.04494
 69 O    -0.02819   -0.01647    0.03777
 70 O     0.02819   -0.01647    0.03777
 71 O    -0.00000    0.01493   -0.02815
 72 N    -0.00000    0.55755   -0.17955
 73 N     0.00000   -0.57378    0.23600
 74 O     0.00000   -0.26308    0.04567

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   OSn   O         
        O Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.164510   27.122741    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.119562   27.468733    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.675870   24.147674    ( 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  22:25:14  -3.72   +inf  -457.994547    3      1      
iter:   2  22:27:15  -4.63  -4.23  -457.995203    2      1      
iter:   3  22:29:18  -5.09  -4.32  -457.992953    3      1      
iter:   4  22:31:20  -5.11  -4.32  -457.994665    2      1      
iter:   5  22:33:23  -5.84  -4.61  -457.994389    2      1      
iter:   6  22:35:24  -5.82  -4.81  -457.994454    3      1      
iter:   7  22:37:25  -6.19  -5.00  -457.994805    2      1      
iter:   8  22:39:28  -6.66  -4.98  -457.994707    2      1      
iter:   9  22:41:23  -7.18  -5.05  -457.994514    2      1      
iter:  10  22:43:19  -7.58  -5.33  -457.994469    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896701, -49.097814, -0.396245) |e|*Ang

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

Kinetic:       +780.391694
Potential:     -744.731428
External:        +0.000000
XC:            -512.910811
Entropy (-ST):   -0.319681
Local:          +19.415918
--------------------------
Free energy:   -458.154309
Extrapolated:  -457.994469

Fermi level: -6.80096

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11353    0.21288
  0   319     -7.11302    0.21283
  0   320     -6.78509    0.10231
  0   321     -6.74756    0.08213

  1   318     -7.13100    0.42864
  1   319     -7.11318    0.42569
  1   320     -6.76926    0.18729
  1   321     -6.59133    0.04865



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41613
  1 Sn   -0.00000    0.00630   -2.42928
  2 Sn   -0.00000    0.01028    1.44724
  3 O    -2.38565   -0.00170   -0.71126
  4 O     2.38565   -0.00170   -0.71126
  5 O     0.00000   -0.00806    0.01707
  6 O     0.00000   -0.00362    0.34420
  7 Sn   -0.00000    0.00690    0.70057
  8 Sn   -0.00000    0.01697    0.35413
  9 O    -0.91616    0.05439    0.03196
 10 O     0.91616    0.05439    0.03196
 11 O     0.00000   -0.00457   -0.36641
 12 O    -0.00000    0.00898   -0.00615
 13 Sn   -0.00000    0.01592   -0.00852
 14 Sn   -0.00000    0.00027   -0.01165
 15 O    -0.01345   -0.00377    0.00521
 16 O     0.01345   -0.00377    0.00521
 17 O     0.00000   -0.00437    0.00061
 18 O     0.00000   -0.00892   -0.01216
 19 Sn    0.00000   -0.00622    0.04330
 20 Ir   -0.00000    0.07046   -0.04503
 21 O    -0.04043    0.05733    0.06380
 22 O     0.04043    0.05733    0.06380
 23 O     0.00000   -0.01950   -0.02435
 24 O    -0.00000    0.00044    1.38011
 25 Sn    0.00000   -0.01725   -2.39088
 26 Sn    0.00000   -0.00245    1.39884
 27 O    -2.40801   -0.02104   -0.72871
 28 O     2.40801   -0.02104   -0.72871
 29 O    -0.00000    0.00425   -0.02067
 30 O    -0.00000    0.00689    0.40155
 31 Sn    0.00000   -0.02567    0.70682
 32 Sn    0.00000   -0.10686    0.11383
 33 O    -0.97297   -0.05528    0.02730
 34 O     0.97297   -0.05528    0.02730
 35 O     0.00000   -0.05570   -0.48127
 36 O    -0.00000    0.00714   -0.01045
 37 Sn    0.00000   -0.01241   -0.00024
 38 Sn    0.00000   -0.00305    0.00421
 39 O    -0.00174    0.01134   -0.01125
 40 O     0.00174    0.01134   -0.01125
 41 O    -0.00000    0.02245    0.01361
 42 O    -0.00000    0.00433   -0.01722
 43 Sn   -0.00000    0.01937    0.05908
 44 Sn    0.00000   -0.03269   -0.22627
 45 O     0.04680    0.04569   -0.05089
 46 O    -0.04680    0.04569   -0.05089
 47 O     0.00000   -0.00299   -0.03858
 48 O     0.00000   -0.00254    1.41996
 49 Sn   -0.00000    0.01092   -2.39740
 50 Sn    0.00000   -0.00774    1.43745
 51 O    -2.40759    0.02279   -0.72694
 52 O     2.40759    0.02279   -0.72694
 53 O    -0.00000    0.00301    0.03156
 54 O     0.00000   -0.00346    0.35086
 55 Sn   -0.00000    0.01933    0.71859
 56 Sn   -0.00000    0.07711    0.12539
 57 O    -0.98914   -0.01581    0.07343
 58 O     0.98914   -0.01581    0.07343
 59 O    -0.00000    0.03469   -0.40097
 60 O     0.00000   -0.02765    0.00510
 61 Sn    0.00000   -0.00263   -0.00368
 62 Sn    0.00000    0.00008   -0.00881
 63 O     0.01111   -0.00617   -0.01388
 64 O    -0.01111   -0.00617   -0.01388
 65 O     0.00000   -0.01147    0.02814
 66 O     0.00000    0.00293   -0.00760
 67 Sn    0.00000   -0.00645    0.06688
 68 Sn    0.00000    0.00893    0.04393
 69 O    -0.02821   -0.01621    0.03756
 70 O     0.02821   -0.01621    0.03756
 71 O    -0.00000    0.01508   -0.02870
 72 N    -0.00000    0.55143   -0.14188
 73 N     0.00000   -0.51796    0.23639
 74 O     0.00000   -0.26546    0.03533

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   OSn   O         
        O Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.157693   27.120090    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.113181   27.469304    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.676450   24.147752    ( 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  23:02:42  -3.70   +inf  -457.993161    3      1      
iter:   2  23:04:44  -4.61  -4.07  -457.996877    3      1      
iter:   3  23:06:49  -5.18  -4.11  -457.994198    3      1      
iter:   4  23:08:56  -4.99  -4.33  -457.994399    3      1      
iter:   5  23:11:00  -5.69  -4.56  -457.994330    2      1      
iter:   6  23:13:05  -5.75  -4.77  -457.994261    3      1      
iter:   7  23:15:10  -6.14  -4.92  -457.994714    3      1      
iter:   8  23:17:15  -6.75  -4.90  -457.994450    2      1      
iter:   9  23:19:09  -7.06  -5.02  -457.994593    2      1      
iter:  10  23:21:05  -7.45  -5.03  -457.994226    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896700, -49.098370, -0.395534) |e|*Ang

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

Kinetic:       +780.277817
Potential:     -744.637650
External:        +0.000000
XC:            -512.889367
Entropy (-ST):   -0.319918
Local:          +19.414933
--------------------------
Free energy:   -458.154185
Extrapolated:  -457.994226

Fermi level: -6.80087

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11309    0.21284
  0   319     -7.11258    0.21280
  0   320     -6.78454    0.10206
  0   321     -6.74757    0.08218

  1   318     -7.13055    0.42859
  1   319     -7.11275    0.42563
  1   320     -6.76929    0.18742
  1   321     -6.59137    0.04870



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41598
  1 Sn   -0.00000    0.00630   -2.42928
  2 Sn   -0.00000    0.01028    1.44646
  3 O    -2.38620   -0.00170   -0.71193
  4 O     2.38620   -0.00170   -0.71193
  5 O     0.00000   -0.00806    0.01677
  6 O     0.00000   -0.00362    0.34396
  7 Sn   -0.00000    0.00690    0.70046
  8 Sn   -0.00000    0.01698    0.35402
  9 O    -0.91620    0.05438    0.03185
 10 O     0.91620    0.05438    0.03185
 11 O     0.00000   -0.00459   -0.36647
 12 O    -0.00000    0.00899   -0.00600
 13 Sn   -0.00000    0.01597   -0.00879
 14 Sn   -0.00000    0.00035   -0.01164
 15 O    -0.01354   -0.00379    0.00531
 16 O     0.01354   -0.00379    0.00531
 17 O     0.00000   -0.00460    0.00123
 18 O     0.00000   -0.00903   -0.01176
 19 Sn    0.00000   -0.00623    0.04317
 20 Ir   -0.00000    0.07292   -0.04677
 21 O    -0.04036    0.05740    0.06451
 22 O     0.04036    0.05740    0.06451
 23 O     0.00000   -0.01964   -0.02398
 24 O    -0.00000    0.00044    1.37995
 25 Sn    0.00000   -0.01725   -2.39087
 26 Sn    0.00000   -0.00245    1.39806
 27 O    -2.40857   -0.02104   -0.72938
 28 O     2.40857   -0.02104   -0.72938
 29 O    -0.00000    0.00425   -0.02096
 30 O    -0.00000    0.00690    0.40132
 31 Sn    0.00000   -0.02567    0.70673
 32 Sn    0.00000   -0.10687    0.11374
 33 O    -0.97300   -0.05528    0.02718
 34 O     0.97300   -0.05528    0.02718
 35 O     0.00000   -0.05569   -0.48132
 36 O    -0.00000    0.00716   -0.01038
 37 Sn    0.00000   -0.01239   -0.00033
 38 Sn    0.00000   -0.00309    0.00418
 39 O    -0.00180    0.01130   -0.01117
 40 O     0.00180    0.01130   -0.01117
 41 O    -0.00000    0.02254    0.01369
 42 O    -0.00000    0.00437   -0.01706
 43 Sn   -0.00000    0.01946    0.05931
 44 Sn    0.00000   -0.03319   -0.22584
 45 O     0.04733    0.04611   -0.05131
 46 O    -0.04733    0.04611   -0.05131
 47 O     0.00000   -0.00290   -0.03829
 48 O     0.00000   -0.00254    1.41981
 49 Sn   -0.00000    0.01092   -2.39740
 50 Sn    0.00000   -0.00774    1.43667
 51 O    -2.40815    0.02279   -0.72761
 52 O     2.40815    0.02279   -0.72761
 53 O    -0.00000    0.00301    0.03127
 54 O     0.00000   -0.00346    0.35063
 55 Sn   -0.00000    0.01932    0.71847
 56 Sn   -0.00000    0.07711    0.12528
 57 O    -0.98918   -0.01580    0.07331
 58 O     0.98918   -0.01580    0.07331
 59 O    -0.00000    0.03470   -0.40102
 60 O     0.00000   -0.02764    0.00524
 61 Sn    0.00000   -0.00273   -0.00386
 62 Sn    0.00000    0.00003   -0.00888
 63 O     0.01105   -0.00612   -0.01382
 64 O    -0.01105   -0.00612   -0.01382
 65 O     0.00000   -0.01143    0.02849
 66 O     0.00000    0.00298   -0.00717
 67 Sn    0.00000   -0.00657    0.06710
 68 Sn    0.00000    0.00848    0.04367
 69 O    -0.02809   -0.01608    0.03765
 70 O     0.02809   -0.01608    0.03765
 71 O    -0.00000    0.01514   -0.02824
 72 N    -0.00000    0.51499   -0.12051
 73 N     0.00000   -0.41373    0.20220
 74 O     0.00000   -0.26412    0.03288

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   OSn   O         
        O Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.151325   27.117482    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.107225   27.469777    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.675549   24.147964    ( 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  23:44:57  -3.76   +inf  -457.998198    3      1      
iter:   2  23:46:59  -4.64  -4.01  -457.991235    3      1      
iter:   3  23:49:02  -5.21  -4.02  -457.995339    3      1      
iter:   4  23:51:05  -4.95  -4.35  -457.993978    3      1      
iter:   5  23:53:09  -5.91  -4.57  -457.994379    2      1      
iter:   6  23:55:12  -6.01  -4.74  -457.994459    3      1      
iter:   7  23:57:18  -6.08  -4.92  -457.994622    3      1      
iter:   8  23:59:21  -6.66  -4.95  -457.994581    2      1      
iter:   9  00:01:19  -7.00  -5.05  -457.994542    2      1      
iter:  10  00:03:15  -7.60  -5.17  -457.994347    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896684, -49.098416, -0.396196) |e|*Ang

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

Kinetic:       +780.164163
Potential:     -744.545658
External:        +0.000000
XC:            -512.867843
Entropy (-ST):   -0.319888
Local:          +19.414934
--------------------------
Free energy:   -458.154291
Extrapolated:  -457.994347

Fermi level: -6.80121

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11350    0.21285
  0   319     -7.11299    0.21280
  0   320     -6.78505    0.10216
  0   321     -6.74791    0.08218

  1   318     -7.13097    0.42860
  1   319     -7.11315    0.42564
  1   320     -6.76959    0.18739
  1   321     -6.59166    0.04868



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41594
  1 Sn   -0.00000    0.00630   -2.42916
  2 Sn   -0.00000    0.01028    1.44697
  3 O    -2.38592   -0.00170   -0.71136
  4 O     2.38592   -0.00170   -0.71136
  5 O     0.00000   -0.00806    0.01714
  6 O     0.00000   -0.00362    0.34416
  7 Sn   -0.00000    0.00690    0.70057
  8 Sn   -0.00000    0.01697    0.35416
  9 O    -0.91616    0.05439    0.03193
 10 O     0.91616    0.05439    0.03193
 11 O     0.00000   -0.00456   -0.36645
 12 O    -0.00000    0.00901   -0.00611
 13 Sn   -0.00000    0.01591   -0.00833
 14 Sn   -0.00000    0.00021   -0.01159
 15 O    -0.01349   -0.00376    0.00514
 16 O     0.01349   -0.00376    0.00514
 17 O     0.00000   -0.00448    0.00090
 18 O     0.00000   -0.00877   -0.01221
 19 Sn    0.00000   -0.00627    0.04289
 20 Ir   -0.00000    0.07249   -0.03800
 21 O    -0.03982    0.05686    0.06329
 22 O     0.03982    0.05686    0.06329
 23 O     0.00000   -0.01937   -0.02408
 24 O    -0.00000    0.00044    1.37992
 25 Sn    0.00000   -0.01725   -2.39075
 26 Sn    0.00000   -0.00245    1.39856
 27 O    -2.40829   -0.02104   -0.72881
 28 O     2.40829   -0.02104   -0.72881
 29 O    -0.00000    0.00425   -0.02059
 30 O    -0.00000    0.00689    0.40152
 31 Sn    0.00000   -0.02567    0.70681
 32 Sn    0.00000   -0.10686    0.11386
 33 O    -0.97297   -0.05527    0.02727
 34 O     0.97297   -0.05527    0.02727
 35 O     0.00000   -0.05570   -0.48130
 36 O    -0.00000    0.00713   -0.01043
 37 Sn    0.00000   -0.01238   -0.00033
 38 Sn    0.00000   -0.00302    0.00418
 39 O    -0.00176    0.01137   -0.01125
 40 O     0.00176    0.01137   -0.01125
 41 O    -0.00000    0.02241    0.01356
 42 O    -0.00000    0.00429   -0.01745
 43 Sn   -0.00000    0.01931    0.05938
 44 Sn    0.00000   -0.03271   -0.22574
 45 O     0.04616    0.04491   -0.05024
 46 O    -0.04616    0.04491   -0.05024
 47 O     0.00000   -0.00305   -0.03858
 48 O     0.00000   -0.00254    1.41977
 49 Sn   -0.00000    0.01092   -2.39727
 50 Sn    0.00000   -0.00774    1.43718
 51 O    -2.40787    0.02279   -0.72704
 52 O     2.40787    0.02279   -0.72704
 53 O    -0.00000    0.00301    0.03164
 54 O     0.00000   -0.00346    0.35082
 55 Sn   -0.00000    0.01933    0.71857
 56 Sn   -0.00000    0.07711    0.12544
 57 O    -0.98914   -0.01582    0.07339
 58 O     0.98914   -0.01582    0.07339
 59 O    -0.00000    0.03469   -0.40102
 60 O     0.00000   -0.02766    0.00506
 61 Sn    0.00000   -0.00255   -0.00367
 62 Sn    0.00000    0.00011   -0.00878
 63 O     0.01111   -0.00621   -0.01391
 64 O    -0.01111   -0.00621   -0.01391
 65 O     0.00000   -0.01157    0.02804
 66 O     0.00000    0.00284   -0.00780
 67 Sn    0.00000   -0.00643    0.06680
 68 Sn    0.00000    0.00915    0.04341
 69 O    -0.02816   -0.01628    0.03733
 70 O     0.02816   -0.01628    0.03733
 71 O    -0.00000    0.01506   -0.02849
 72 N    -0.00000    0.41918   -0.10244
 73 N     0.00000   -0.34829    0.15259
 74 O     0.00000   -0.26370    0.02397

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   OSn   O         
        O Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.144753   27.114816    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.101185   27.469990    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.673853   24.148172    ( 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  00:22:35  -3.73   +inf  -457.997907    3      1      
iter:   2  00:24:41  -4.64  -4.04  -457.992356    3      1      
iter:   3  00:26:43  -5.22  -4.07  -457.995911    3      1      
iter:   4  00:28:46  -4.94  -4.31  -457.994352    3      1      
iter:   5  00:30:49  -5.93  -4.54  -457.994687    2      1      
iter:   6  00:32:51  -5.94  -4.73  -457.994834    3      1      
iter:   7  00:34:54  -6.09  -4.90  -457.995021    3      1      
iter:   8  00:36:59  -6.70  -4.98  -457.994831    2      1      
iter:   9  00:38:54  -6.94  -5.08  -457.994940    2      1      
iter:  10  00:40:52  -7.81  -5.18  -457.994849    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896702, -49.098680, -0.396654) |e|*Ang

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

Kinetic:       +780.070370
Potential:     -744.469767
External:        +0.000000
XC:            -512.850860
Entropy (-ST):   -0.319592
Local:          +19.415205
--------------------------
Free energy:   -458.154644
Extrapolated:  -457.994849

Fermi level: -6.80135

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11408    0.21289
  0   319     -7.11356    0.21284
  0   320     -6.78533    0.10223
  0   321     -6.74800    0.08216

  1   318     -7.13153    0.42866
  1   319     -7.11374    0.42572
  1   320     -6.76964    0.18728
  1   321     -6.59168    0.04863



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41640
  1 Sn   -0.00000    0.00630   -2.42925
  2 Sn   -0.00000    0.01028    1.44713
  3 O    -2.38581   -0.00170   -0.71158
  4 O     2.38581   -0.00170   -0.71158
  5 O     0.00000   -0.00805    0.01675
  6 O     0.00000   -0.00361    0.34398
  7 Sn   -0.00000    0.00689    0.70066
  8 Sn   -0.00000    0.01696    0.35413
  9 O    -0.91621    0.05439    0.03187
 10 O     0.91621    0.05439    0.03187
 11 O     0.00000   -0.00453   -0.36650
 12 O    -0.00000    0.00900   -0.00617
 13 Sn   -0.00000    0.01592   -0.00812
 14 Sn   -0.00000    0.00005   -0.01157
 15 O    -0.01354   -0.00373    0.00514
 16 O     0.01354   -0.00373    0.00514
 17 O     0.00000   -0.00419    0.00045
 18 O     0.00000   -0.00837   -0.01192
 19 Sn    0.00000   -0.00657    0.04310
 20 Ir   -0.00000    0.07123   -0.02752
 21 O    -0.03831    0.05548    0.06143
 22 O     0.03831    0.05548    0.06143
 23 O     0.00000   -0.01879   -0.02401
 24 O    -0.00000    0.00044    1.38039
 25 Sn    0.00000   -0.01725   -2.39085
 26 Sn    0.00000   -0.00245    1.39872
 27 O    -2.40817   -0.02104   -0.72903
 28 O     2.40817   -0.02104   -0.72903
 29 O    -0.00000    0.00425   -0.02098
 30 O    -0.00000    0.00689    0.40135
 31 Sn    0.00000   -0.02569    0.70690
 32 Sn    0.00000   -0.10686    0.11379
 33 O    -0.97302   -0.05527    0.02722
 34 O     0.97302   -0.05527    0.02722
 35 O     0.00000   -0.05573   -0.48132
 36 O    -0.00000    0.00711   -0.01037
 37 Sn    0.00000   -0.01250   -0.00057
 38 Sn    0.00000   -0.00292    0.00409
 39 O    -0.00177    0.01138   -0.01112
 40 O     0.00177    0.01138   -0.01112
 41 O    -0.00000    0.02218    0.01395
 42 O    -0.00000    0.00405   -0.01699
 43 Sn   -0.00000    0.01924    0.06018
 44 Sn    0.00000   -0.03160   -0.22462
 45 O     0.04429    0.04312   -0.04778
 46 O    -0.04429    0.04312   -0.04778
 47 O     0.00000   -0.00332   -0.03854
 48 O     0.00000   -0.00252    1.42023
 49 Sn   -0.00000    0.01092   -2.39737
 50 Sn    0.00000   -0.00774    1.43735
 51 O    -2.40775    0.02279   -0.72726
 52 O     2.40775    0.02279   -0.72726
 53 O    -0.00000    0.00300    0.03124
 54 O     0.00000   -0.00347    0.35064
 55 Sn   -0.00000    0.01936    0.71865
 56 Sn   -0.00000    0.07712    0.12546
 57 O    -0.98919   -0.01583    0.07334
 58 O     0.98919   -0.01583    0.07334
 59 O    -0.00000    0.03467   -0.40108
 60 O     0.00000   -0.02769    0.00498
 61 Sn    0.00000   -0.00225   -0.00364
 62 Sn   -0.00000    0.00018   -0.00851
 63 O     0.01106   -0.00628   -0.01385
 64 O    -0.01106   -0.00628   -0.01385
 65 O     0.00000   -0.01180    0.02782
 66 O     0.00000    0.00269   -0.00735
 67 Sn    0.00000   -0.00610    0.06730
 68 Sn    0.00000    0.01028    0.04395
 69 O    -0.02814   -0.01671    0.03774
 70 O     0.02814   -0.01671    0.03774
 71 O    -0.00000    0.01474   -0.02825
 72 N    -0.00000    0.35198   -0.06053
 73 N     0.00000   -0.28600    0.15019
 74 O     0.00000   -0.26227    0.01674

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   OSn   O         
        O Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.137982   27.112378    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.094922   27.470426    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.671524   24.148343    ( 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  01:00:06  -3.71   +inf  -457.992896    3      1      
iter:   2  01:02:13  -4.62  -4.05  -457.998815    3      1      
iter:   3  01:04:15  -5.20  -4.06  -457.994994    3      1      
iter:   4  01:06:19  -5.01  -4.39  -457.995436    3      1      
iter:   5  01:08:23  -5.80  -4.62  -457.995383    2      1      
iter:   6  01:10:24  -5.85  -4.77  -457.995134    3      1      
iter:   7  01:12:28  -6.15  -4.90  -457.995470    3      1      
iter:   8  01:14:31  -6.65  -5.00  -457.995398    2      1      
iter:   9  01:16:28  -7.29  -5.10  -457.995395    2      1      
iter:  10  01:18:25  -7.43  -5.18  -457.995137    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896669, -49.098944, -0.396736) |e|*Ang

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

Kinetic:       +779.994337
Potential:     -744.409498
External:        +0.000000
XC:            -512.835860
Entropy (-ST):   -0.319934
Local:          +19.415852
--------------------------
Free energy:   -458.155104
Extrapolated:  -457.995137

Fermi level: -6.80157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11379    0.21284
  0   319     -7.11328    0.21280
  0   320     -6.78532    0.10211
  0   321     -6.74841    0.08225

  1   318     -7.13126    0.42859
  1   319     -7.11344    0.42563
  1   320     -6.77001    0.18744
  1   321     -6.59196    0.04866



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41587
  1 Sn   -0.00000    0.00630   -2.42901
  2 Sn   -0.00000    0.01028    1.44738
  3 O    -2.38580   -0.00170   -0.71121
  4 O     2.38580   -0.00170   -0.71121
  5 O     0.00000   -0.00805    0.01717
  6 O     0.00000   -0.00361    0.34413
  7 Sn   -0.00000    0.00687    0.70064
  8 Sn   -0.00000    0.01692    0.35427
  9 O    -0.91613    0.05441    0.03188
 10 O     0.91613    0.05441    0.03188
 11 O     0.00000   -0.00447   -0.36650
 12 O    -0.00000    0.00899   -0.00617
 13 Sn   -0.00000    0.01573   -0.00758
 14 Sn    0.00000   -0.00031   -0.01161
 15 O    -0.01348   -0.00368    0.00500
 16 O     0.01348   -0.00368    0.00500
 17 O     0.00000   -0.00364    0.00074
 18 O     0.00000   -0.00790   -0.01231
 19 Sn    0.00000   -0.00670    0.04235
 20 Ir   -0.00000    0.06504   -0.02849
 21 O    -0.03712    0.05395    0.05927
 22 O     0.03712    0.05395    0.05927
 23 O     0.00000   -0.01856   -0.02440
 24 O    -0.00000    0.00044    1.37985
 25 Sn    0.00000   -0.01725   -2.39061
 26 Sn    0.00000   -0.00245    1.39897
 27 O    -2.40816   -0.02104   -0.72865
 28 O     2.40816   -0.02104   -0.72865
 29 O    -0.00000    0.00425   -0.02055
 30 O    -0.00000    0.00689    0.40150
 31 Sn    0.00000   -0.02570    0.70680
 32 Sn    0.00000   -0.10683    0.11384
 33 O    -0.97297   -0.05525    0.02725
 34 O     0.97297   -0.05525    0.02725
 35 O     0.00000   -0.05575   -0.48132
 36 O    -0.00000    0.00708   -0.01026
 37 Sn    0.00000   -0.01262   -0.00089
 38 Sn    0.00000   -0.00277    0.00392
 39 O    -0.00176    0.01152   -0.01114
 40 O     0.00176    0.01152   -0.01114
 41 O    -0.00000    0.02188    0.01427
 42 O     0.00000    0.00386   -0.01728
 43 Sn   -0.00000    0.01882    0.05924
 44 Sn    0.00000   -0.02973   -0.22646
 45 O     0.04269    0.04129   -0.04569
 46 O    -0.04269    0.04129   -0.04569
 47 O     0.00000   -0.00345   -0.03901
 48 O     0.00000   -0.00255    1.41970
 49 Sn   -0.00000    0.01092   -2.39713
 50 Sn    0.00000   -0.00774    1.43760
 51 O    -2.40775    0.02279   -0.72688
 52 O     2.40775    0.02279   -0.72688
 53 O    -0.00000    0.00301    0.03167
 54 O     0.00000   -0.00347    0.35078
 55 Sn   -0.00000    0.01939    0.71863
 56 Sn   -0.00000    0.07712    0.12560
 57 O    -0.98912   -0.01586    0.07337
 58 O     0.98912   -0.01586    0.07337
 59 O    -0.00000    0.03463   -0.40110
 60 O     0.00000   -0.02773    0.00481
 61 Sn    0.00000   -0.00179   -0.00361
 62 Sn   -0.00000    0.00041   -0.00846
 63 O     0.01113   -0.00648   -0.01391
 64 O    -0.01113   -0.00648   -0.01391
 65 O     0.00000   -0.01212    0.02728
 66 O     0.00000    0.00245   -0.00804
 67 Sn    0.00000   -0.00550    0.06626
 68 Sn    0.00000    0.01206    0.04296
 69 O    -0.02816   -0.01697    0.03715
 70 O     0.02816   -0.01697    0.03715
 71 O    -0.00000    0.01465   -0.02874
 72 N    -0.00000    0.29100   -0.01548
 73 N     0.00000   -0.23953    0.14621
 74 O     0.00000   -0.25970    0.01384

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   OSn   O         
        O Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.130815   27.110481    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.088472   27.471207    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.667376   24.148609    ( 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  01:37:41  -3.65   +inf  -458.000853    3      1      
iter:   2  01:39:43  -4.56  -3.95  -457.992064    3      1      
iter:   3  01:41:44  -5.15  -3.94  -457.997166    3      1      
iter:   4  01:43:48  -4.86  -4.30  -457.995279    3      1      
iter:   5  01:45:46  -5.94  -4.47  -457.995921    2      1      
iter:   6  01:47:50  -6.07  -4.65  -457.996107    2      1      
iter:   7  01:49:54  -6.10  -4.80  -457.996322    2      1      
iter:   8  01:51:53  -6.59  -4.97  -457.996258    2      1      
iter:   9  01:53:52  -6.93  -5.14  -457.996208    2      1      
iter:  10  01:55:47  -7.69  -5.26  -457.996015    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896682, -49.099311, -0.397056) |e|*Ang

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

Kinetic:       +779.944672
Potential:     -744.370362
External:        +0.000000
XC:            -512.826400
Entropy (-ST):   -0.319846
Local:          +19.415998
--------------------------
Free energy:   -458.155938
Extrapolated:  -457.996015

Fermi level: -6.80187

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11419    0.21285
  0   319     -7.11367    0.21281
  0   320     -6.78546    0.10202
  0   321     -6.74881    0.08231

  1   318     -7.13165    0.42860
  1   319     -7.11384    0.42564
  1   320     -6.77033    0.18747
  1   321     -6.59218    0.04862



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41610
  1 Sn   -0.00000    0.00630   -2.42905
  2 Sn   -0.00000    0.01028    1.44713
  3 O    -2.38603   -0.00170   -0.71149
  4 O     2.38603   -0.00170   -0.71149
  5 O     0.00000   -0.00804    0.01699
  6 O     0.00000   -0.00360    0.34407
  7 Sn   -0.00000    0.00684    0.70069
  8 Sn   -0.00000    0.01688    0.35424
  9 O    -0.91614    0.05442    0.03189
 10 O     0.91614    0.05442    0.03189
 11 O     0.00000   -0.00439   -0.36646
 12 O    -0.00000    0.00900   -0.00616
 13 Sn   -0.00000    0.01570   -0.00692
 14 Sn    0.00000   -0.00079   -0.01156
 15 O    -0.01355   -0.00356    0.00494
 16 O     0.01355   -0.00356    0.00494
 17 O     0.00000   -0.00288    0.00100
 18 O     0.00000   -0.00693   -0.01186
 19 Sn    0.00000   -0.00720    0.04200
 20 Ir   -0.00000    0.05923   -0.02249
 21 O    -0.03382    0.05065    0.05504
 22 O     0.03382    0.05065    0.05504
 23 O     0.00000   -0.01724   -0.02446
 24 O    -0.00000    0.00044    1.38009
 25 Sn    0.00000   -0.01726   -2.39066
 26 Sn    0.00000   -0.00245    1.39872
 27 O    -2.40839   -0.02104   -0.72893
 28 O     2.40839   -0.02104   -0.72893
 29 O    -0.00000    0.00425   -0.02073
 30 O    -0.00000    0.00688    0.40145
 31 Sn    0.00000   -0.02573    0.70680
 32 Sn    0.00000   -0.10682    0.11369
 33 O    -0.97300   -0.05523    0.02729
 34 O     0.97300   -0.05523    0.02729
 35 O     0.00000   -0.05579   -0.48123
 36 O    -0.00000    0.00702   -0.00999
 37 Sn    0.00000   -0.01298   -0.00153
 38 Sn    0.00000   -0.00254    0.00362
 39 O    -0.00181    0.01162   -0.01088
 40 O     0.00181    0.01162   -0.01088
 41 O    -0.00000    0.02132    0.01522
 42 O     0.00000    0.00338   -0.01658
 43 Sn   -0.00000    0.01842    0.05972
 44 Sn    0.00000   -0.02680   -0.22607
 45 O     0.03870    0.03738   -0.04025
 46 O    -0.03870    0.03738   -0.04025
 47 O     0.00000   -0.00404   -0.03916
 48 O     0.00000   -0.00253    1.41994
 49 Sn   -0.00000    0.01092   -2.39718
 50 Sn    0.00000   -0.00774    1.43736
 51 O    -2.40798    0.02279   -0.72716
 52 O     2.40798    0.02279   -0.72716
 53 O    -0.00000    0.00300    0.03148
 54 O     0.00000   -0.00347    0.35071
 55 Sn   -0.00000    0.01946    0.71863
 56 Sn   -0.00000    0.07716    0.12565
 57 O    -0.98915   -0.01590    0.07339
 58 O     0.98915   -0.01590    0.07339
 59 O    -0.00000    0.03458   -0.40110
 60 O     0.00000   -0.02780    0.00468
 61 Sn    0.00000   -0.00100   -0.00364
 62 Sn   -0.00000    0.00067   -0.00808
 63 O     0.01109   -0.00674   -0.01382
 64 O    -0.01109   -0.00674   -0.01382
 65 O     0.00000   -0.01270    0.02669
 66 O     0.00000    0.00203   -0.00790
 67 Sn    0.00000   -0.00465    0.06646
 68 Sn    0.00000    0.01500    0.04286
 69 O    -0.02814   -0.01792    0.03745
 70 O     0.02814   -0.01792    0.03745
 71 O    -0.00000    0.01397   -0.02862
 72 N    -0.00000    0.23758    0.02670
 73 N     0.00000   -0.22429    0.16199
 74 O     0.00000   -0.24148    0.00707

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   OSn   O         
        O Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.123463   27.108908    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.081640   27.472292    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.663527   24.148813    ( 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  02:15:22  -3.63   +inf  -458.000371    3      1      
iter:   2  02:17:22  -4.56  -4.04  -457.994573    3      1      
iter:   3  02:19:25  -5.17  -4.05  -457.998287    3      1      
iter:   4  02:21:29  -4.82  -4.29  -457.996735    3      1      
iter:   5  02:23:33  -5.97  -4.52  -457.997053    2      1      
iter:   6  02:25:36  -6.08  -4.68  -457.997251    2      1      
iter:   7  02:27:36  -6.12  -4.81  -457.997427    3      1      
iter:   8  02:29:39  -6.65  -4.92  -457.997172    2      1      
iter:   9  02:31:40  -6.85  -5.08  -457.997293    2      1      
iter:  10  02:33:39  -7.70  -5.19  -457.997190    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896694, -49.099813, -0.397407) |e|*Ang

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

Kinetic:       +779.861049
Potential:     -744.302643
External:        +0.000000
XC:            -512.811400
Entropy (-ST):   -0.319628
Local:          +19.415618
--------------------------
Free energy:   -458.157004
Extrapolated:  -457.997190

Fermi level: -6.80198

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11461    0.21288
  0   319     -7.11410    0.21283
  0   320     -6.78571    0.10209
  0   321     -6.74895    0.08232

  1   318     -7.13207    0.42865
  1   319     -7.11427    0.42570
  1   320     -6.77039    0.18741
  1   321     -6.59216    0.04856



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41626
  1 Sn   -0.00000    0.00630   -2.42919
  2 Sn   -0.00000    0.01028    1.44722
  3 O    -2.38575   -0.00170   -0.71142
  4 O     2.38575   -0.00170   -0.71142
  5 O     0.00000   -0.00803    0.01687
  6 O     0.00000   -0.00359    0.34405
  7 Sn   -0.00000    0.00681    0.70077
  8 Sn   -0.00000    0.01685    0.35427
  9 O    -0.91615    0.05443    0.03186
 10 O     0.91615    0.05443    0.03186
 11 O     0.00000   -0.00431   -0.36649
 12 O    -0.00000    0.00898   -0.00628
 13 Sn   -0.00000    0.01562   -0.00632
 14 Sn    0.00000   -0.00122   -0.01160
 15 O    -0.01357   -0.00349    0.00481
 16 O     0.01357   -0.00349    0.00481
 17 O     0.00000   -0.00220    0.00039
 18 O     0.00000   -0.00612   -0.01187
 19 Sn    0.00000   -0.00772    0.04225
 20 Ir   -0.00000    0.05341   -0.01466
 21 O    -0.03075    0.04766    0.05082
 22 O     0.03075    0.04766    0.05082
 23 O     0.00000   -0.01608   -0.02407
 24 O    -0.00000    0.00044    1.38024
 25 Sn    0.00000   -0.01726   -2.39079
 26 Sn    0.00000   -0.00245    1.39879
 27 O    -2.40811   -0.02104   -0.72886
 28 O     2.40811   -0.02104   -0.72886
 29 O    -0.00000    0.00424   -0.02085
 30 O    -0.00000    0.00688    0.40145
 31 Sn    0.00000   -0.02576    0.70683
 32 Sn    0.00000   -0.10681    0.11361
 33 O    -0.97302   -0.05521    0.02730
 34 O     0.97302   -0.05521    0.02730
 35 O     0.00000   -0.05583   -0.48121
 36 O    -0.00000    0.00697   -0.00984
 37 Sn    0.00000   -0.01327   -0.00201
 38 Sn    0.00000   -0.00231    0.00326
 39 O    -0.00181    0.01172   -0.01077
 40 O     0.00181    0.01172   -0.01077
 41 O    -0.00000    0.02084    0.01582
 42 O     0.00000    0.00299   -0.01639
 43 Sn   -0.00000    0.01807    0.06100
 44 Sn    0.00000   -0.02417   -0.22448
 45 O     0.03494    0.03378   -0.03531
 46 O    -0.03494    0.03378   -0.03531
 47 O     0.00000   -0.00459   -0.03885
 48 O     0.00000   -0.00253    1.42009
 49 Sn   -0.00000    0.01093   -2.39732
 50 Sn    0.00000   -0.00774    1.43745
 51 O    -2.40770    0.02279   -0.72709
 52 O     2.40770    0.02279   -0.72709
 53 O    -0.00000    0.00300    0.03136
 54 O     0.00000   -0.00348    0.35068
 55 Sn   -0.00000    0.01952    0.71868
 56 Sn   -0.00000    0.07718    0.12576
 57 O    -0.98917   -0.01593    0.07338
 58 O     0.98917   -0.01593    0.07338
 59 O    -0.00000    0.03453   -0.40116
 60 O     0.00000   -0.02788    0.00446
 61 Sn    0.00000   -0.00030   -0.00359
 62 Sn   -0.00000    0.00089   -0.00773
 63 O     0.01108   -0.00694   -0.01382
 64 O    -0.01108   -0.00694   -0.01382
 65 O     0.00000   -0.01319    0.02597
 66 O     0.00000    0.00168   -0.00803
 67 Sn    0.00000   -0.00381    0.06720
 68 Sn   -0.00000    0.01764    0.04373
 69 O    -0.02815   -0.01877    0.03769
 70 O     0.02815   -0.01877    0.03769
 71 O    -0.00000    0.01336   -0.02821
 72 N    -0.00000    0.16345    0.04289
 73 N     0.00000   -0.16593    0.12725
 74 O     0.00000   -0.22143    0.00202

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   OSn   O         
        O Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.115796   27.107450    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.074739   27.473261    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.659372   24.148978    ( 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  02:53:00  -3.61   +inf  -457.998536    3      1      
iter:   2  02:55:07  -4.56  -4.31  -457.998219    2      1      
iter:   3  02:57:10  -4.72  -4.39  -457.999571    2      1      
iter:   4  02:59:14  -5.34  -4.40  -457.997950    3      1      
iter:   5  03:01:18  -6.09  -4.65  -457.998246    2      1      
iter:   6  03:03:23  -6.09  -4.77  -457.998039    2      1      
iter:   7  03:05:25  -6.13  -4.91  -457.998185    2      1      
iter:   8  03:07:30  -6.56  -5.14  -457.998197    2      1      
iter:   9  03:09:33  -7.51  -5.28  -457.998235    2      1      

Converged after 9 iterations.

Dipole moment: (-61.896691, -49.100231, -0.397775) |e|*Ang

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

Kinetic:       +779.851402
Potential:     -744.296943
External:        +0.000000
XC:            -512.808296
Entropy (-ST):   -0.319478
Local:          +19.415341
--------------------------
Free energy:   -458.157974
Extrapolated:  -457.998235

Fermi level: -6.80210

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11494    0.21290
  0   319     -7.11442    0.21285
  0   320     -6.78583    0.10209
  0   321     -6.74911    0.08234

  1   318     -7.13238    0.42868
  1   319     -7.11460    0.42574
  1   320     -6.77049    0.18739
  1   321     -6.59217    0.04852



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41639
  1 Sn   -0.00000    0.00630   -2.42907
  2 Sn   -0.00000    0.01028    1.44740
  3 O    -2.38573   -0.00170   -0.71164
  4 O     2.38573   -0.00170   -0.71164
  5 O     0.00000   -0.00802    0.01662
  6 O     0.00000   -0.00358    0.34392
  7 Sn   -0.00000    0.00678    0.70082
  8 Sn   -0.00000    0.01681    0.35424
  9 O    -0.91615    0.05445    0.03180
 10 O     0.91615    0.05445    0.03180
 11 O     0.00000   -0.00422   -0.36653
 12 O    -0.00000    0.00896   -0.00636
 13 Sn   -0.00000    0.01552   -0.00568
 14 Sn    0.00000   -0.00171   -0.01155
 15 O    -0.01360   -0.00339    0.00470
 16 O     0.01360   -0.00339    0.00470
 17 O     0.00000   -0.00139    0.00059
 18 O     0.00000   -0.00525   -0.01159
 19 Sn    0.00000   -0.00810    0.04131
 20 Ir   -0.00000    0.04650   -0.01136
 21 O    -0.02750    0.04439    0.04621
 22 O     0.02750    0.04439    0.04621
 23 O     0.00000   -0.01503   -0.02445
 24 O    -0.00000    0.00044    1.38037
 25 Sn    0.00000   -0.01726   -2.39068
 26 Sn    0.00000   -0.00245    1.39897
 27 O    -2.40809   -0.02104   -0.72908
 28 O     2.40809   -0.02104   -0.72908
 29 O    -0.00000    0.00424   -0.02110
 30 O    -0.00000    0.00688    0.40133
 31 Sn    0.00000   -0.02579    0.70684
 32 Sn    0.00000   -0.10679    0.11346
 33 O    -0.97305   -0.05519    0.02728
 34 O     0.97305   -0.05519    0.02728
 35 O     0.00000   -0.05588   -0.48121
 36 O    -0.00000    0.00691   -0.00965
 37 Sn    0.00000   -0.01359   -0.00256
 38 Sn    0.00000   -0.00208    0.00291
 39 O    -0.00183    0.01181   -0.01062
 40 O     0.00183    0.01181   -0.01062
 41 O    -0.00000    0.02029    0.01668
 42 O     0.00000    0.00258   -0.01605
 43 Sn   -0.00000    0.01758    0.06073
 44 Sn    0.00000   -0.02121   -0.22512
 45 O     0.03105    0.03006   -0.03032
 46 O    -0.03105    0.03006   -0.03032
 47 O     0.00000   -0.00506   -0.03934
 48 O     0.00000   -0.00253    1.42022
 49 Sn   -0.00000    0.01093   -2.39720
 50 Sn    0.00000   -0.00774    1.43764
 51 O    -2.40768    0.02279   -0.72731
 52 O     2.40768    0.02279   -0.72731
 53 O    -0.00000    0.00299    0.03111
 54 O     0.00000   -0.00349    0.35054
 55 Sn   -0.00000    0.01958    0.71871
 56 Sn   -0.00000    0.07720    0.12581
 57 O    -0.98919   -0.01597    0.07334
 58 O     0.98919   -0.01597    0.07334
 59 O    -0.00000    0.03448   -0.40125
 60 O     0.00000   -0.02794    0.00425
 61 Sn   -0.00000    0.00046   -0.00360
 62 Sn   -0.00000    0.00116   -0.00735
 63 O     0.01107   -0.00718   -0.01381
 64 O    -0.01107   -0.00718   -0.01381
 65 O     0.00000   -0.01373    0.02533
 66 O     0.00000    0.00127   -0.00803
 67 Sn    0.00000   -0.00295    0.06676
 68 Sn   -0.00000    0.02056    0.04295
 69 O    -0.02819   -0.01963    0.03777
 70 O     0.02819   -0.01963    0.03777
 71 O    -0.00000    0.01278   -0.02831
 72 N    -0.00000    0.18142    0.03330
 73 N     0.00000   -0.15733    0.09902
 74 O     0.00000   -0.19964   -0.00466

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   OSn   O         
        O Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.108438   27.106069    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.067817   27.474052    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.654242   24.149120    ( 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  03:30:19  -3.60   +inf  -457.996348    3      1      
iter:   2  03:32:22  -4.55  -4.01  -458.003153    3      1      
iter:   3  03:34:25  -5.18  -4.02  -457.998912    3      1      
iter:   4  03:36:27  -4.86  -4.35  -457.999120    3      1      
iter:   5  03:38:30  -6.01  -4.61  -457.999233    2      1      
iter:   6  03:40:29  -6.13  -4.70  -457.998986    2      1      
iter:   7  03:42:33  -6.10  -4.84  -457.999213    3      1      
iter:   8  03:44:36  -6.51  -5.03  -457.999242    2      1      
iter:   9  03:46:38  -7.20  -5.16  -457.999244    2      1      
iter:  10  03:48:34  -7.41  -5.20  -457.999060    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896665, -49.100846, -0.397249) |e|*Ang

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

Kinetic:       +779.802568
Potential:     -744.258701
External:        +0.000000
XC:            -512.798226
Entropy (-ST):   -0.319784
Local:          +19.415191
--------------------------
Free energy:   -458.158951
Extrapolated:  -457.999060

Fermi level: -6.80190

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11426    0.21286
  0   319     -7.11375    0.21281
  0   320     -6.78533    0.10193
  0   321     -6.74914    0.08246

  1   318     -7.13172    0.42861
  1   319     -7.11391    0.42565
  1   320     -6.77045    0.18757
  1   321     -6.59201    0.04854



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41605
  1 Sn   -0.00000    0.00630   -2.42888
  2 Sn   -0.00000    0.01027    1.44742
  3 O    -2.38591   -0.00170   -0.71138
  4 O     2.38591   -0.00170   -0.71138
  5 O     0.00000   -0.00801    0.01701
  6 O     0.00000   -0.00357    0.34405
  7 Sn   -0.00000    0.00675    0.70079
  8 Sn   -0.00000    0.01672    0.35429
  9 O    -0.91609    0.05447    0.03180
 10 O     0.91609    0.05447    0.03180
 11 O     0.00000   -0.00412   -0.36649
 12 O    -0.00000    0.00890   -0.00634
 13 Sn   -0.00000    0.01524   -0.00488
 14 Sn    0.00000   -0.00243   -0.01167
 15 O    -0.01354   -0.00326    0.00453
 16 O     0.01354   -0.00326    0.00453
 17 O     0.00000    0.00008    0.00073
 18 O     0.00000   -0.00416   -0.01190
 19 Sn    0.00000   -0.00869    0.04166
 20 Ir   -0.00000    0.03045   -0.01471
 21 O    -0.02527    0.04143    0.04226
 22 O     0.02527    0.04143    0.04226
 23 O     0.00000   -0.01468   -0.02445
 24 O    -0.00000    0.00044    1.38002
 25 Sn    0.00000   -0.01726   -2.39050
 26 Sn    0.00000   -0.00245    1.39898
 27 O    -2.40827   -0.02104   -0.72882
 28 O     2.40827   -0.02104   -0.72882
 29 O    -0.00000    0.00424   -0.02070
 30 O    -0.00000    0.00687    0.40148
 31 Sn    0.00000   -0.02582    0.70664
 32 Sn    0.00000   -0.10674    0.11336
 33 O    -0.97303   -0.05516    0.02729
 34 O     0.97303   -0.05516    0.02729
 35 O     0.00000   -0.05593   -0.48116
 36 O    -0.00000    0.00685   -0.00933
 37 Sn    0.00000   -0.01398   -0.00336
 38 Sn    0.00000   -0.00176    0.00242
 39 O    -0.00188    0.01201   -0.01053
 40 O     0.00188    0.01201   -0.01053
 41 O    -0.00000    0.01959    0.01767
 42 O     0.00000    0.00209   -0.01630
 43 Sn   -0.00000    0.01677    0.05982
 44 Sn    0.00000   -0.01688   -0.22758
 45 O     0.02831    0.02644   -0.02581
 46 O    -0.02831    0.02644   -0.02581
 47 O     0.00000   -0.00544   -0.03955
 48 O     0.00000   -0.00254    1.41988
 49 Sn   -0.00000    0.01093   -2.39702
 50 Sn    0.00000   -0.00773    1.43767
 51 O    -2.40786    0.02279   -0.72705
 52 O     2.40786    0.02279   -0.72705
 53 O    -0.00000    0.00299    0.03150
 54 O     0.00000   -0.00349    0.35065
 55 Sn   -0.00000    0.01965    0.71860
 56 Sn   -0.00000    0.07725    0.12592
 57 O    -0.98914   -0.01603    0.07336
 58 O     0.98914   -0.01603    0.07336
 59 O    -0.00000    0.03441   -0.40123
 60 O     0.00000   -0.02802    0.00401
 61 Sn   -0.00000    0.00144   -0.00370
 62 Sn   -0.00000    0.00158   -0.00719
 63 O     0.01113   -0.00753   -0.01385
 64 O    -0.01113   -0.00753   -0.01385
 65 O     0.00000   -0.01448    0.02422
 66 O     0.00000    0.00077   -0.00872
 67 Sn    0.00000   -0.00134    0.06611
 68 Sn   -0.00000    0.02475    0.04372
 69 O    -0.02818   -0.02010    0.03724
 70 O     0.02818   -0.02010    0.03724
 71 O    -0.00000    0.01273   -0.02860
 72 N    -0.00000    0.13554    0.02416
 73 N     0.00000   -0.15031    0.05124
 74 O     0.00000   -0.16558   -0.00632

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.101118   27.104586    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.060728   27.474432    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.649473   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  04:07:48  -3.61   +inf  -458.002638    3      1      
iter:   2  04:09:48  -4.57  -4.04  -457.997872    3      1      
iter:   3  04:11:48  -5.19  -4.08  -458.001221    3      1      
iter:   4  04:13:51  -4.85  -4.24  -457.999479    3      1      
iter:   5  04:15:51  -6.03  -4.48  -457.999768    2      1      
iter:   6  04:17:53  -5.97  -4.65  -457.999985    2      1      
iter:   7  04:19:57  -6.09  -4.78  -458.000132    3      1      
iter:   8  04:21:58  -6.92  -4.92  -457.999577    2      1      
iter:   9  04:23:59  -6.89  -4.91  -458.000044    2      1      
iter:  10  04:26:01  -7.53  -5.10  -457.999946    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896697, -49.101649, -0.397550) |e|*Ang

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

Kinetic:       +779.713261
Potential:     -744.186831
External:        +0.000000
XC:            -512.782193
Entropy (-ST):   -0.319480
Local:          +19.415557
--------------------------
Free energy:   -458.159686
Extrapolated:  -457.999946

Fermi level: -6.80201

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11480    0.21290
  0   319     -7.11429    0.21285
  0   320     -6.78558    0.10200
  0   321     -6.74922    0.08244

  1   318     -7.13225    0.42867
  1   319     -7.11446    0.42573
  1   320     -6.77047    0.18746
  1   321     -6.59199    0.04848



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41640
  1 Sn   -0.00000    0.00629   -2.42918
  2 Sn   -0.00000    0.01027    1.44727
  3 O    -2.38571   -0.00170   -0.71153
  4 O     2.38571   -0.00170   -0.71153
  5 O     0.00000   -0.00800    0.01674
  6 O     0.00000   -0.00356    0.34400
  7 Sn   -0.00000    0.00672    0.70086
  8 Sn   -0.00000    0.01670    0.35426
  9 O    -0.91611    0.05448    0.03179
 10 O     0.91611    0.05448    0.03179
 11 O     0.00000   -0.00403   -0.36646
 12 O    -0.00000    0.00890   -0.00637
 13 Sn   -0.00000    0.01518   -0.00416
 14 Sn    0.00000   -0.00291   -0.01169
 15 O    -0.01360   -0.00315    0.00446
 16 O     0.01360   -0.00315    0.00446
 17 O    -0.00000    0.00067    0.00030
 18 O     0.00000   -0.00317   -0.01169
 19 Sn    0.00000   -0.00934    0.04180
 20 Ir   -0.00000    0.02608   -0.00747
 21 O    -0.02071    0.03724    0.03626
 22 O     0.02071    0.03724    0.03626
 23 O     0.00000   -0.01269   -0.02390
 24 O    -0.00000    0.00044    1.38039
 25 Sn    0.00000   -0.01726   -2.39080
 26 Sn    0.00000   -0.00245    1.39882
 27 O    -2.40807   -0.02104   -0.72896
 28 O     2.40807   -0.02104   -0.72896
 29 O    -0.00000    0.00423   -0.02097
 30 O    -0.00000    0.00687    0.40144
 31 Sn    0.00000   -0.02587    0.70671
 32 Sn    0.00000   -0.10674    0.11321
 33 O    -0.97308   -0.05514    0.02733
 34 O     0.97308   -0.05514    0.02733
 35 O     0.00000   -0.05598   -0.48106
 36 O    -0.00000    0.00678   -0.00908
 37 Sn    0.00000   -0.01429   -0.00404
 38 Sn    0.00000   -0.00149    0.00207
 39 O    -0.00187    0.01210   -0.01026
 40 O     0.00187    0.01210   -0.01026
 41 O    -0.00000    0.01899    0.01854
 42 O     0.00000    0.00156   -0.01548
 43 Sn   -0.00000    0.01658    0.06192
 44 Sn    0.00000   -0.01387   -0.22489
 45 O     0.02316    0.02179   -0.01892
 46 O    -0.02316    0.02179   -0.01892
 47 O     0.00000   -0.00631   -0.03907
 48 O     0.00000   -0.00253    1.42023
 49 Sn   -0.00000    0.01094   -2.39732
 50 Sn    0.00000   -0.00773    1.43753
 51 O    -2.40765    0.02279   -0.72719
 52 O     2.40765    0.02279   -0.72719
 53 O    -0.00000    0.00298    0.03122
 54 O     0.00000   -0.00350    0.35058
 55 Sn   -0.00000    0.01972    0.71866
 56 Sn   -0.00000    0.07728    0.12600
 57 O    -0.98919   -0.01606    0.07337
 58 O     0.98919   -0.01606    0.07337
 59 O    -0.00000    0.03437   -0.40125
 60 O     0.00000   -0.02810    0.00384
 61 Sn   -0.00000    0.00227   -0.00367
 62 Sn   -0.00000    0.00181   -0.00670
 63 O     0.01108   -0.00777   -0.01376
 64 O    -0.01108   -0.00777   -0.01376
 65 O     0.00000   -0.01505    0.02352
 66 O     0.00000    0.00035   -0.00863
 67 Sn    0.00000   -0.00060    0.06735
 68 Sn   -0.00000    0.02776    0.04436
 69 O    -0.02813   -0.02142    0.03781
 70 O     0.02813   -0.02142    0.03781
 71 O    -0.00000    0.01167   -0.02788
 72 N    -0.00000    0.08734    0.06561
 73 N     0.00000   -0.05973    0.06164
 74 O     0.00000   -0.11400   -0.01138

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.093061   27.103016    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.053326   27.474773    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.645240   24.149315    ( 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  04:45:10  -3.58   +inf  -457.999355    3      1      
iter:   2  04:47:11  -4.53  -4.23  -458.001440    3      1      
iter:   3  04:49:11  -5.15  -4.27  -457.998877    3      1      
iter:   4  04:51:10  -4.84  -4.27  -458.000524    2      1      
iter:   5  04:53:07  -6.02  -4.64  -458.000266    2      1      
iter:   6  04:55:07  -6.11  -4.75  -457.999955    2      1      
iter:   7  04:57:07  -6.15  -4.90  -457.999962    2      1      
iter:   8  04:59:04  -6.67  -5.03  -458.000495    2      1      
iter:   9  05:01:03  -7.19  -5.02  -458.000058    2      1      
iter:  10  05:03:02  -7.95  -5.24  -458.000197    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896689, -49.102249, -0.397799) |e|*Ang

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

Kinetic:       +779.724312
Potential:     -744.199603
External:        +0.000000
XC:            -512.782404
Entropy (-ST):   -0.319466
Local:          +19.417231
--------------------------
Free energy:   -458.159930
Extrapolated:  -458.000197

Fermi level: -6.80211

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11489    0.21289
  0   319     -7.11438    0.21285
  0   320     -6.78564    0.10198
  0   321     -6.74936    0.08247

  1   318     -7.13234    0.42867
  1   319     -7.11456    0.42573
  1   320     -6.77058    0.18747
  1   321     -6.59206    0.04847



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41632
  1 Sn   -0.00000    0.00629   -2.42898
  2 Sn   -0.00000    0.01027    1.44743
  3 O    -2.38577   -0.00170   -0.71158
  4 O     2.38577   -0.00170   -0.71158
  5 O     0.00000   -0.00799    0.01676
  6 O     0.00000   -0.00354    0.34398
  7 Sn   -0.00000    0.00669    0.70089
  8 Sn   -0.00000    0.01664    0.35426
  9 O    -0.91609    0.05450    0.03177
 10 O     0.91609    0.05450    0.03177
 11 O     0.00000   -0.00394   -0.36645
 12 O    -0.00000    0.00888   -0.00641
 13 Sn   -0.00000    0.01499   -0.00348
 14 Sn    0.00000   -0.00346   -0.01167
 15 O    -0.01360   -0.00305    0.00437
 16 O     0.01360   -0.00305    0.00437
 17 O    -0.00000    0.00159    0.00050
 18 O     0.00000   -0.00232   -0.01149
 19 Sn    0.00000   -0.00966    0.04077
 20 Ir   -0.00000    0.01646   -0.00891
 21 O    -0.01785    0.03421    0.03193
 22 O     0.01785    0.03421    0.03193
 23 O     0.00000   -0.01181   -0.02447
 24 O    -0.00000    0.00044    1.38030
 25 Sn    0.00000   -0.01726   -2.39061
 26 Sn    0.00000   -0.00245    1.39897
 27 O    -2.40814   -0.02104   -0.72901
 28 O     2.40814   -0.02104   -0.72901
 29 O    -0.00000    0.00423   -0.02095
 30 O    -0.00000    0.00686    0.40144
 31 Sn    0.00000   -0.02589    0.70665
 32 Sn    0.00000   -0.10671    0.11309
 33 O    -0.97308   -0.05511    0.02735
 34 O     0.97308   -0.05511    0.02735
 35 O     0.00000   -0.05603   -0.48102
 36 O    -0.00000    0.00671   -0.00885
 37 Sn    0.00000   -0.01460   -0.00469
 38 Sn    0.00000   -0.00123    0.00170
 39 O    -0.00191    0.01224   -0.01015
 40 O     0.00191    0.01224   -0.01015
 41 O    -0.00000    0.01845    0.01945
 42 O     0.00000    0.00118   -0.01520
 43 Sn   -0.00000    0.01598    0.06112
 44 Sn    0.00000   -0.01071   -0.22630
 45 O     0.01979    0.01855   -0.01431
 46 O    -0.01979    0.01855   -0.01431
 47 O     0.00000   -0.00670   -0.03968
 48 O     0.00000   -0.00252    1.42014
 49 Sn   -0.00000    0.01094   -2.39713
 50 Sn    0.00000   -0.00773    1.43769
 51 O    -2.40772    0.02279   -0.72725
 52 O     2.40772    0.02279   -0.72725
 53 O    -0.00000    0.00297    0.03124
 54 O     0.00000   -0.00351    0.35056
 55 Sn   -0.00000    0.01978    0.71865
 56 Sn   -0.00000    0.07730    0.12606
 57 O    -0.98918   -0.01610    0.07338
 58 O     0.98918   -0.01610    0.07338
 59 O    -0.00000    0.03431   -0.40128
 60 O     0.00000   -0.02817    0.00365
 61 Sn   -0.00000    0.00307   -0.00370
 62 Sn   -0.00000    0.00212   -0.00638
 63 O     0.01108   -0.00804   -0.01373
 64 O    -0.01108   -0.00804   -0.01373
 65 O     0.00000   -0.01560    0.02283
 66 O     0.00000   -0.00004   -0.00880
 67 Sn   -0.00000    0.00036    0.06663
 68 Sn   -0.00000    0.03079    0.04357
 69 O    -0.02821   -0.02225    0.03778
 70 O     0.02821   -0.02225    0.03778
 71 O    -0.00000    0.01114   -0.02822
 72 N    -0.00000    0.10640    0.03578
 73 N     0.00000   -0.01949    0.06793
 74 O     0.00000   -0.09171   -0.01433

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.085022   27.101431    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.045942   27.475123    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.640995   24.149363    ( 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  05:22:33  -3.58   +inf  -457.998960    3      1      
iter:   2  05:24:32  -4.54  -4.23  -458.001177    3      1      
iter:   3  05:26:32  -5.16  -4.27  -457.998623    3      1      
iter:   4  05:28:32  -4.83  -4.28  -457.999997    2      1      
iter:   5  05:30:29  -6.00  -4.68  -457.999851    2      1      
iter:   6  05:32:30  -6.09  -4.76  -457.999707    2      1      
iter:   7  05:34:26  -6.18  -4.94  -457.999713    2      1      
iter:   8  05:36:26  -6.95  -5.11  -457.999973    2      1      
iter:   9  05:38:27  -7.25  -5.11  -457.999727    2      1      
iter:  10  05:40:23  -7.88  -5.24  -457.999858    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896689, -49.102972, -0.397705) |e|*Ang

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

Kinetic:       +779.719189
Potential:     -744.197033
External:        +0.000000
XC:            -512.781180
Entropy (-ST):   -0.319438
Local:          +19.418885
--------------------------
Free energy:   -458.159577
Extrapolated:  -457.999858

Fermi level: -6.80201

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11481    0.21290
  0   319     -7.11430    0.21285
  0   320     -6.78553    0.10198
  0   321     -6.74930    0.08249

  1   318     -7.13226    0.42867
  1   319     -7.11447    0.42573
  1   320     -6.77047    0.18747
  1   321     -6.59193    0.04845



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41634
  1 Sn   -0.00000    0.00629   -2.42895
  2 Sn   -0.00000    0.01027    1.44750
  3 O    -2.38577   -0.00170   -0.71157
  4 O     2.38577   -0.00170   -0.71157
  5 O     0.00000   -0.00799    0.01672
  6 O     0.00000   -0.00354    0.34398
  7 Sn   -0.00000    0.00666    0.70090
  8 Sn   -0.00000    0.01659    0.35424
  9 O    -0.91607    0.05451    0.03176
 10 O     0.91607    0.05451    0.03176
 11 O     0.00000   -0.00386   -0.36643
 12 O    -0.00000    0.00883   -0.00643
 13 Sn   -0.00000    0.01483   -0.00283
 14 Sn    0.00000   -0.00399   -0.01170
 15 O    -0.01359   -0.00294    0.00431
 16 O     0.01359   -0.00294    0.00431
 17 O    -0.00000    0.00251    0.00045
 18 O     0.00000   -0.00145   -0.01141
 19 Sn    0.00000   -0.01017    0.04054
 20 Ir   -0.00000    0.00703   -0.00880
 21 O    -0.01502    0.03116    0.02752
 22 O     0.01502    0.03116    0.02752
 23 O     0.00000   -0.01092   -0.02453
 24 O    -0.00000    0.00044    1.38031
 25 Sn    0.00000   -0.01727   -2.39059
 26 Sn    0.00000   -0.00245    1.39903
 27 O    -2.40813   -0.02104   -0.72900
 28 O     2.40813   -0.02104   -0.72900
 29 O    -0.00000    0.00423   -0.02098
 30 O    -0.00000    0.00686    0.40145
 31 Sn    0.00000   -0.02592    0.70657
 32 Sn    0.00000   -0.10669    0.11296
 33 O    -0.97309   -0.05509    0.02736
 34 O     0.97309   -0.05509    0.02736
 35 O     0.00000   -0.05607   -0.48097
 36 O    -0.00000    0.00666   -0.00861
 37 Sn    0.00000   -0.01490   -0.00534
 38 Sn    0.00000   -0.00097    0.00139
 39 O    -0.00195    0.01236   -0.00999
 40 O     0.00195    0.01236   -0.00999
 41 O    -0.00000    0.01791    0.02034
 42 O     0.00000    0.00079   -0.01479
 43 Sn   -0.00000    0.01556    0.06104
 44 Sn    0.00000   -0.00753   -0.22696
 45 O     0.01660    0.01517   -0.00973
 46 O    -0.01660    0.01517   -0.00973
 47 O     0.00000   -0.00714   -0.03980
 48 O     0.00000   -0.00253    1.42015
 49 Sn   -0.00000    0.01094   -2.39710
 50 Sn    0.00000   -0.00773    1.43777
 51 O    -2.40771    0.02279   -0.72724
 52 O     2.40771    0.02279   -0.72724
 53 O    -0.00000    0.00297    0.03121
 54 O     0.00000   -0.00351    0.35054
 55 Sn   -0.00000    0.01984    0.71861
 56 Sn   -0.00000    0.07733    0.12612
 57 O    -0.98918   -0.01614    0.07338
 58 O     0.98918   -0.01614    0.07338
 59 O    -0.00000    0.03426   -0.40128
 60 O     0.00000   -0.02823    0.00348
 61 Sn   -0.00000    0.00386   -0.00374
 62 Sn   -0.00000    0.00240   -0.00608
 63 O     0.01108   -0.00829   -0.01370
 64 O    -0.01108   -0.00829   -0.01370
 65 O     0.00000   -0.01616    0.02213
 66 O     0.00000   -0.00043   -0.00894
 67 Sn   -0.00000    0.00132    0.06643
 68 Sn   -0.00000    0.03388    0.04360
 69 O    -0.02818   -0.02300    0.03773
 70 O     0.02818   -0.02300    0.03773
 71 O    -0.00000    0.01069   -0.02823
 72 N    -0.00000    0.15314    0.04301
 73 N     0.00000   -0.01741    0.06433
 74 O     0.00000   -0.07450   -0.01686

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.075905   27.101220    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.037436   27.475283    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.633630   24.149388    ( 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  06:00:05  -3.42   +inf  -458.000834    3      1      
iter:   2  06:02:10  -4.40  -4.08  -457.998207    3      1      
iter:   3  06:04:13  -5.05  -4.12  -458.000797    3      1      
iter:   4  06:06:17  -4.74  -4.21  -457.999579    2      1      
iter:   5  06:08:19  -5.93  -4.44  -457.999521    2      1      
iter:   6  06:10:23  -5.88  -4.57  -457.999489    2      1      
iter:   7  06:12:24  -5.97  -4.72  -457.999305    2      1      
iter:   8  06:14:28  -6.49  -4.83  -457.999369    2      1      
iter:   9  06:16:31  -7.15  -5.01  -457.999406    2      1      
iter:  10  06:18:26  -7.32  -5.10  -457.999556    2      1      
iter:  11  06:20:23  -7.99  -5.22  -457.999423    2      1      

Converged after 11 iterations.

Dipole moment: (-61.896686, -49.104122, -0.397266) |e|*Ang

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

Kinetic:       +779.803596
Potential:     -744.267020
External:        +0.000000
XC:            -512.796597
Entropy (-ST):   -0.319675
Local:          +19.420435
--------------------------
Free energy:   -458.159261
Extrapolated:  -457.999423

Fermi level: -6.80194

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11434    0.21286
  0   319     -7.11383    0.21281
  0   320     -6.78501    0.10173
  0   321     -6.74939    0.08257

  1   318     -7.13179    0.42861
  1   319     -7.11401    0.42566
  1   320     -6.77053    0.18761
  1   321     -6.59195    0.04850



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41615
  1 Sn   -0.00000    0.00628   -2.42880
  2 Sn   -0.00000    0.01026    1.44709
  3 O    -2.38629   -0.00170   -0.71212
  4 O     2.38629   -0.00170   -0.71212
  5 O     0.00000   -0.00797    0.01655
  6 O     0.00000   -0.00352    0.34389
  7 Sn   -0.00000    0.00661    0.70076
  8 Sn   -0.00000    0.01650    0.35409
  9 O    -0.91605    0.05455    0.03170
 10 O     0.91605    0.05455    0.03170
 11 O     0.00000   -0.00369   -0.36634
 12 O    -0.00000    0.00884   -0.00629
 13 Sn   -0.00000    0.01445   -0.00207
 14 Sn    0.00000   -0.00487   -0.01179
 15 O    -0.01366   -0.00276    0.00410
 16 O     0.01366   -0.00276    0.00410
 17 O    -0.00000    0.00428    0.00076
 18 O    -0.00000    0.00029   -0.01087
 19 Sn    0.00000   -0.01106    0.03956
 20 Ir    0.00000   -0.00705   -0.01408
 21 O    -0.00919    0.02494    0.02063
 22 O     0.00919    0.02494    0.02063
 23 O     0.00000   -0.00912   -0.02492
 24 O    -0.00000    0.00044    1.38015
 25 Sn    0.00000   -0.01726   -2.39044
 26 Sn    0.00000   -0.00244    1.39861
 27 O    -2.40866   -0.02104   -0.72955
 28 O     2.40866   -0.02104   -0.72955
 29 O    -0.00000    0.00422   -0.02115
 30 O    -0.00000    0.00685    0.40139
 31 Sn    0.00000   -0.02597    0.70631
 32 Sn    0.00000   -0.10665    0.11261
 33 O    -0.97311   -0.05504    0.02737
 34 O     0.97311   -0.05504    0.02737
 35 O     0.00000   -0.05615   -0.48079
 36 O    -0.00000    0.00656   -0.00803
 37 Sn    0.00000   -0.01537   -0.00664
 38 Sn    0.00000   -0.00052    0.00074
 39 O    -0.00201    0.01262   -0.00959
 40 O     0.00201    0.01262   -0.00959
 41 O    -0.00000    0.01692    0.02214
 42 O     0.00000   -0.00001   -0.01378
 43 Sn   -0.00000    0.01476    0.06043
 44 Sn    0.00000   -0.00189   -0.22870
 45 O     0.01090    0.00944   -0.00144
 46 O    -0.01090    0.00944   -0.00144
 47 O     0.00000   -0.00799   -0.04032
 48 O     0.00000   -0.00253    1.41999
 49 Sn   -0.00000    0.01095   -2.39695
 50 Sn    0.00000   -0.00773    1.43737
 51 O    -2.40824    0.02279   -0.72779
 52 O     2.40824    0.02279   -0.72779
 53 O    -0.00000    0.00296    0.03103
 54 O     0.00000   -0.00352    0.35043
 55 Sn   -0.00000    0.01995    0.71841
 56 Sn   -0.00000    0.07738    0.12613
 57 O    -0.98918   -0.01622    0.07336
 58 O     0.98918   -0.01622    0.07336
 59 O    -0.00000    0.03415   -0.40126
 60 O     0.00000   -0.02837    0.00327
 61 Sn   -0.00000    0.00528   -0.00395
 62 Sn   -0.00000    0.00286   -0.00561
 63 O     0.01105   -0.00880   -0.01354
 64 O    -0.01105   -0.00880   -0.01354
 65 O     0.00000   -0.01730    0.02110
 66 O     0.00000   -0.00124   -0.00886
 67 Sn   -0.00000    0.00304    0.06561
 68 Sn   -0.00000    0.03936    0.04294
 69 O    -0.02817   -0.02446    0.03791
 70 O     0.02817   -0.02446    0.03791
 71 O    -0.00000    0.00976   -0.02843
 72 N    -0.00000    0.17193    0.05729
 73 N     0.00000   -0.11392    0.11318
 74 O     0.00000   -0.04369   -0.01996

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.066871   27.101182    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.028491   27.475661    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.626648   24.149397    ( 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  06:42:14  -3.41   +inf  -458.004560    3      1      
iter:   2  06:44:09  -4.37  -3.90  -457.995206    3      1      
iter:   3  06:46:07  -5.02  -3.90  -458.000385    3      1      
iter:   4  06:48:01  -4.67  -4.28  -457.999217    3      1      
iter:   5  06:49:57  -5.86  -4.46  -457.999717    2      1      
iter:   6  06:51:53  -6.00  -4.61  -457.999567    2      1      
iter:   7  06:53:48  -6.07  -4.76  -457.999595    2      1      
iter:   8  06:55:46  -6.73  -4.91  -457.999658    2      1      
iter:   9  06:57:42  -7.00  -5.16  -457.999749    2      1      
iter:  10  06:59:34  -7.87  -5.26  -457.999669    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896691, -49.105287, -0.397211) |e|*Ang

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

Kinetic:       +779.790469
Potential:     -744.256894
External:        +0.000000
XC:            -512.794439
Entropy (-ST):   -0.319658
Local:          +19.421025
--------------------------
Free energy:   -458.159498
Extrapolated:  -457.999669

Fermi level: -6.80196

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11438    0.21286
  0   319     -7.11387    0.21282
  0   320     -6.78505    0.10174
  0   321     -6.74941    0.08257

  1   318     -7.13183    0.42862
  1   319     -7.11405    0.42567
  1   320     -6.77054    0.18760
  1   321     -6.59197    0.04849



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41628
  1 Sn   -0.00000    0.00628   -2.42886
  2 Sn   -0.00000    0.01026    1.44708
  3 O    -2.38629   -0.00170   -0.71187
  4 O     2.38629   -0.00170   -0.71187
  5 O     0.00000   -0.00795    0.01679
  6 O     0.00000   -0.00350    0.34400
  7 Sn   -0.00000    0.00657    0.70086
  8 Sn   -0.00000    0.01643    0.35409
  9 O    -0.91604    0.05458    0.03176
 10 O     0.91604    0.05458    0.03176
 11 O     0.00000   -0.00356   -0.36626
 12 O    -0.00000    0.00880   -0.00622
 13 Sn   -0.00000    0.01417   -0.00090
 14 Sn    0.00000   -0.00574   -0.01180
 15 O    -0.01364   -0.00255    0.00396
 16 O     0.01364   -0.00255    0.00396
 17 O    -0.00000    0.00558    0.00083
 18 O    -0.00000    0.00169   -0.01101
 19 Sn    0.00000   -0.01186    0.03939
 20 Ir    0.00000   -0.02051   -0.01527
 21 O    -0.00398    0.01968    0.01260
 22 O     0.00398    0.01968    0.01260
 23 O     0.00000   -0.00726   -0.02466
 24 O    -0.00000    0.00044    1.38027
 25 Sn    0.00000   -0.01727   -2.39051
 26 Sn    0.00000   -0.00244    1.39860
 27 O    -2.40865   -0.02104   -0.72929
 28 O     2.40865   -0.02104   -0.72929
 29 O    -0.00000    0.00422   -0.02091
 30 O    -0.00000    0.00684    0.40152
 31 Sn    0.00000   -0.02602    0.70629
 32 Sn    0.00000   -0.10661    0.11243
 33 O    -0.97314   -0.05501    0.02748
 34 O     0.97314   -0.05501    0.02748
 35 O     0.00000   -0.05624   -0.48068
 36 O    -0.00000    0.00645   -0.00761
 37 Sn    0.00000   -0.01580   -0.00772
 38 Sn    0.00000   -0.00009    0.00015
 39 O    -0.00202    0.01278   -0.00933
 40 O     0.00202    0.01278   -0.00933
 41 O    -0.00000    0.01600    0.02338
 42 O     0.00000   -0.00069   -0.01356
 43 Sn   -0.00000    0.01389    0.06139
 44 Sn    0.00000    0.00309   -0.22813
 45 O     0.00512    0.00348    0.00647
 46 O    -0.00512    0.00348    0.00647
 47 O     0.00000   -0.00897   -0.04012
 48 O     0.00000   -0.00252    1.42011
 49 Sn   -0.00000    0.01096   -2.39701
 50 Sn    0.00000   -0.00773    1.43738
 51 O    -2.40824    0.02279   -0.72753
 52 O     2.40824    0.02279   -0.72753
 53 O    -0.00000    0.00296    0.03126
 54 O     0.00000   -0.00353    0.35052
 55 Sn   -0.00000    0.02005    0.71845
 56 Sn   -0.00000    0.07742    0.12626
 57 O    -0.98919   -0.01629    0.07345
 58 O     0.98919   -0.01629    0.07345
 59 O    -0.00000    0.03408   -0.40125
 60 O     0.00000   -0.02846    0.00299
 61 Sn   -0.00000    0.00655   -0.00398
 62 Sn   -0.00000    0.00333   -0.00509
 63 O     0.01105   -0.00922   -0.01352
 64 O    -0.01105   -0.00922   -0.01352
 65 O     0.00000   -0.01815    0.01985
 66 O     0.00000   -0.00185   -0.00948
 67 Sn   -0.00000    0.00470    0.06600
 68 Sn   -0.00000    0.04429    0.04323
 69 O    -0.02815   -0.02583    0.03773
 70 O     0.02815   -0.02583    0.03773
 71 O    -0.00000    0.00888   -0.02823
 72 N    -0.00000    0.08099    0.07490
 73 N     0.00000   -0.06793    0.12334
 74 O     0.00000   -0.03710   -0.02205

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.055831   27.103742    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.017497   27.477120    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.615466   24.149394    ( 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  07:19:42  -3.16   +inf  -458.007091    3      1      
iter:   2  07:21:38  -4.14  -3.73  -457.993608    3      1      
iter:   3  07:23:35  -4.78  -3.74  -458.000949    3      1      
iter:   4  07:25:32  -4.53  -4.11  -457.999020    2      1      
iter:   5  07:27:28  -5.53  -4.27  -458.000207    2      1      
iter:   6  07:29:25  -5.56  -4.44  -457.999680    2      1      
iter:   7  07:31:22  -5.69  -4.57  -457.999574    2      1      
iter:   8  07:33:19  -6.20  -4.66  -457.999791    2      1      
iter:   9  07:35:14  -6.88  -4.86  -457.999900    2      1      
iter:  10  07:37:13  -7.31  -4.95  -457.999991    2      1      
iter:  11  07:39:03  -7.29  -5.13  -458.000209    2      1      
iter:  12  07:40:53  -7.44  -5.17  -458.000013    2      1      

Converged after 12 iterations.

Dipole moment: (-61.896700, -49.106901, -0.396980) |e|*Ang

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

Kinetic:       +779.849417
Potential:     -744.304386
External:        +0.000000
XC:            -512.806859
Entropy (-ST):   -0.319560
Local:          +19.421596
--------------------------
Free energy:   -458.159793
Extrapolated:  -458.000013

Fermi level: -6.80163

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11424    0.21288
  0   319     -7.11373    0.21283
  0   320     -6.78485    0.10181
  0   321     -6.74899    0.08253

  1   318     -7.13168    0.42864
  1   319     -7.11391    0.42570
  1   320     -6.77014    0.18753
  1   321     -6.59164    0.04849



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41624
  1 Sn   -0.00000    0.00628   -2.42906
  2 Sn   -0.00000    0.01025    1.44669
  3 O    -2.38629   -0.00170   -0.71219
  4 O     2.38629   -0.00170   -0.71219
  5 O     0.00000   -0.00793    0.01651
  6 O     0.00000   -0.00348    0.34389
  7 Sn   -0.00000    0.00650    0.70094
  8 Sn   -0.00000    0.01627    0.35406
  9 O    -0.91602    0.05463    0.03162
 10 O     0.91602    0.05463    0.03162
 11 O     0.00000   -0.00333   -0.36634
 12 O    -0.00000    0.00864   -0.00633
 13 Sn   -0.00000    0.01344    0.00050
 14 Sn    0.00000   -0.00707   -0.01181
 15 O    -0.01355   -0.00227    0.00354
 16 O     0.01355   -0.00227    0.00354
 17 O    -0.00000    0.00881    0.00101
 18 O    -0.00000    0.00407   -0.01110
 19 Sn    0.00000   -0.01312    0.04108
 20 Ir    0.00000   -0.05031   -0.01406
 21 O     0.00274    0.01196    0.00299
 22 O    -0.00274    0.01196    0.00299
 23 O     0.00000   -0.00579   -0.02401
 24 O    -0.00000    0.00044    1.38023
 25 Sn    0.00000   -0.01728   -2.39073
 26 Sn    0.00000   -0.00244    1.39819
 27 O    -2.40866   -0.02104   -0.72961
 28 O     2.40866   -0.02104   -0.72961
 29 O    -0.00000    0.00421   -0.02119
 30 O    -0.00000    0.00683    0.40145
 31 Sn    0.00000   -0.02609    0.70615
 32 Sn    0.00000   -0.10654    0.11218
 33 O    -0.97319   -0.05496    0.02741
 34 O     0.97319   -0.05496    0.02741
 35 O     0.00000   -0.05636   -0.48068
 36 O    -0.00000    0.00631   -0.00720
 37 Sn    0.00000   -0.01646   -0.00903
 38 Sn   -0.00000    0.00059   -0.00068
 39 O    -0.00205    0.01306   -0.00908
 40 O     0.00205    0.01306   -0.00908
 41 O    -0.00000    0.01439    0.02552
 42 O     0.00000   -0.00181   -0.01315
 43 Sn   -0.00000    0.01257    0.06132
 44 Sn    0.00000    0.01194   -0.22986
 45 O    -0.00164   -0.00424    0.01702
 46 O     0.00164   -0.00424    0.01702
 47 O     0.00000   -0.00993   -0.03981
 48 O     0.00000   -0.00252    1.42006
 49 Sn   -0.00000    0.01096   -2.39722
 50 Sn    0.00000   -0.00772    1.43700
 51 O    -2.40824    0.02278   -0.72785
 52 O     2.40824    0.02278   -0.72785
 53 O    -0.00000    0.00295    0.03098
 54 O     0.00000   -0.00355    0.35038
 55 Sn   -0.00000    0.02020    0.71839
 56 Sn   -0.00000    0.07751    0.12651
 57 O    -0.98920   -0.01639    0.07333
 58 O     0.98920   -0.01639    0.07333
 59 O    -0.00000    0.03395   -0.40139
 60 O     0.00000   -0.02861    0.00232
 61 Sn   -0.00000    0.00865   -0.00399
 62 Sn   -0.00000    0.00401   -0.00429
 63 O     0.01107   -0.00986   -0.01364
 64 O    -0.01107   -0.00986   -0.01364
 65 O     0.00000   -0.01970    0.01742
 66 O     0.00000   -0.00296   -0.00994
 67 Sn   -0.00000    0.00768    0.06656
 68 Sn   -0.00000    0.05341    0.04705
 69 O    -0.02818   -0.02743    0.03824
 70 O     0.02818   -0.02743    0.03824
 71 O    -0.00000    0.00813   -0.02761
 72 N    -0.00000    0.18802    0.01357
 73 N     0.00000   -0.15621    0.09612
 74 O     0.00000   -0.00049   -0.02051

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.045801   27.105818    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    2.005856   27.477797    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.604610   24.149439    ( 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  07:57:12  -3.18   +inf  -457.997566    3      1      
iter:   2  07:59:10  -4.16  -3.88  -458.003899    3      1      
iter:   3  08:01:04  -4.81  -3.91  -457.999422    3      1      
iter:   4  08:03:00  -4.53  -4.10  -457.999709    3      1      
iter:   5  08:04:58  -5.64  -4.31  -457.999750    2      1      
iter:   6  08:06:51  -5.63  -4.42  -457.999612    3      1      
iter:   7  08:08:47  -5.69  -4.61  -458.000018    3      1      
iter:   8  08:10:44  -6.18  -4.68  -457.999859    2      1      
iter:   9  08:12:41  -6.68  -4.82  -457.999907    2      1      
iter:  10  08:14:38  -7.09  -4.90  -457.999387    2      1      
iter:  11  08:16:30  -7.48  -4.97  -457.999586    2      1      

Converged after 11 iterations.

Dipole moment: (-61.896682, -49.108948, -0.397269) |e|*Ang

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

Kinetic:       +779.648152
Potential:     -744.139640
External:        +0.000000
XC:            -512.770181
Entropy (-ST):   -0.319824
Local:          +19.421995
--------------------------
Free energy:   -458.159498
Extrapolated:  -457.999586

Fermi level: -6.80209

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11439    0.21285
  0   319     -7.11388    0.21281
  0   320     -6.78546    0.10189
  0   321     -6.74940    0.08250

  1   318     -7.13186    0.42860
  1   319     -7.11404    0.42564
  1   320     -6.77062    0.18754
  1   321     -6.59224    0.04855



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41606
  1 Sn   -0.00000    0.00628   -2.42927
  2 Sn   -0.00000    0.01025    1.44699
  3 O    -2.38578   -0.00170   -0.71111
  4 O     2.38578   -0.00170   -0.71111
  5 O     0.00000   -0.00792    0.01736
  6 O     0.00000   -0.00345    0.34434
  7 Sn   -0.00000    0.00641    0.70112
  8 Sn   -0.00000    0.01616    0.35425
  9 O    -0.91593    0.05470    0.03173
 10 O     0.91593    0.05470    0.03173
 11 O     0.00000   -0.00310   -0.36637
 12 O    -0.00000    0.00868   -0.00628
 13 Sn   -0.00000    0.01273    0.00252
 14 Sn    0.00000   -0.00846   -0.01191
 15 O    -0.01343   -0.00192    0.00293
 16 O     0.01343   -0.00192    0.00293
 17 O    -0.00000    0.01064    0.00047
 18 O    -0.00000    0.00652   -0.01236
 19 Sn    0.00000   -0.01434    0.04014
 20 Ir    0.00000   -0.06655   -0.00958
 21 O     0.01228    0.00259   -0.01113
 22 O    -0.01228    0.00259   -0.01113
 23 O     0.00000   -0.00213   -0.02397
 24 O    -0.00000    0.00044    1.38006
 25 Sn    0.00000   -0.01728   -2.39095
 26 Sn    0.00000   -0.00243    1.39846
 27 O    -2.40815   -0.02104   -0.72851
 28 O     2.40815   -0.02104   -0.72851
 29 O    -0.00000    0.00420   -0.02032
 30 O    -0.00000    0.00681    0.40193
 31 Sn    0.00000   -0.02617    0.70615
 32 Sn    0.00000   -0.10645    0.11213
 33 O    -0.97316   -0.05493    0.02761
 34 O     0.97316   -0.05493    0.02761
 35 O     0.00000   -0.05651   -0.48061
 36 O    -0.00000    0.00611   -0.00678
 37 Sn    0.00000   -0.01681   -0.01088
 38 Sn   -0.00000    0.00131   -0.00170
 39 O    -0.00193    0.01339   -0.00896
 40 O     0.00193    0.01339   -0.00896
 41 O    -0.00000    0.01293    0.02685
 42 O     0.00000   -0.00289   -0.01359
 43 Sn   -0.00000    0.01104    0.06354
 44 Sn   -0.00000    0.01930   -0.22762
 45 O    -0.01138   -0.01385    0.02935
 46 O     0.01138   -0.01385    0.02935
 47 O     0.00000   -0.01148   -0.03990
 48 O     0.00000   -0.00254    1.41988
 49 Sn   -0.00000    0.01097   -2.39743
 50 Sn    0.00000   -0.00772    1.43732
 51 O    -2.40773    0.02278   -0.72676
 52 O     2.40773    0.02278   -0.72676
 53 O    -0.00000    0.00295    0.03183
 54 O     0.00000   -0.00355    0.35078
 55 Sn   -0.00000    0.02038    0.71851
 56 Sn   -0.00000    0.07754    0.12697
 57 O    -0.98913   -0.01650    0.07347
 58 O     0.98913   -0.01650    0.07347
 59 O    -0.00000    0.03384   -0.40155
 60 O     0.00000   -0.02878    0.00160
 61 Sn   -0.00000    0.01071   -0.00392
 62 Sn   -0.00000    0.00474   -0.00350
 63 O     0.01117   -0.01062   -0.01387
 64 O    -0.01117   -0.01062   -0.01387
 65 O     0.00000   -0.02107    0.01496
 66 O     0.00000   -0.00413   -0.01205
 67 Sn   -0.00000    0.01017    0.06720
 68 Sn   -0.00000    0.06093    0.04648
 69 O    -0.02818   -0.02990    0.03731
 70 O     0.02818   -0.02990    0.03731
 71 O    -0.00000    0.00628   -0.02773
 72 N    -0.00000    0.02380    0.09260
 73 N     0.00000   -0.01603    0.05721
 74 O    -0.00000    0.08626   -0.01398

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.035097   27.108110    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.994326   27.478378    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.594488   24.149528    ( 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  08:34:44  -3.18   +inf  -458.002873    3      1      
iter:   2  08:36:37  -4.15  -3.89  -457.995530    3      1      
iter:   3  08:38:35  -4.78  -3.91  -458.000505    3      1      
iter:   4  08:40:30  -4.46  -4.09  -457.998049    3      1      
iter:   5  08:42:25  -5.60  -4.33  -457.998383    2      1      
iter:   6  08:44:23  -5.77  -4.44  -457.998680    2      1      
iter:   7  08:46:18  -5.84  -4.61  -457.999028    2      1      
iter:   8  08:48:16  -6.41  -4.71  -457.998620    2      1      
iter:   9  08:50:14  -6.55  -4.85  -457.998822    2      1      
iter:  10  08:52:11  -7.20  -5.00  -457.998647    2      1      
iter:  11  08:54:01  -7.46  -5.16  -457.998520    2      1      

Converged after 11 iterations.

Dipole moment: (-61.896688, -49.110639, -0.397405) |e|*Ang

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

Kinetic:       +779.598711
Potential:     -744.099405
External:        +0.000000
XC:            -512.760164
Entropy (-ST):   -0.319871
Local:          +19.422273
--------------------------
Free energy:   -458.158456
Extrapolated:  -457.998520

Fermi level: -6.80216

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11442    0.21285
  0   319     -7.11391    0.21280
  0   320     -6.78557    0.10192
  0   321     -6.74929    0.08241

  1   318     -7.13189    0.42859
  1   319     -7.11407    0.42563
  1   320     -6.77063    0.18747
  1   321     -6.59247    0.04862



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41598
  1 Sn   -0.00000    0.00627   -2.42917
  2 Sn   -0.00000    0.01024    1.44707
  3 O    -2.38595   -0.00170   -0.71143
  4 O     2.38595   -0.00170   -0.71143
  5 O     0.00000   -0.00790    0.01710
  6 O     0.00000   -0.00343    0.34419
  7 Sn   -0.00000    0.00634    0.70119
  8 Sn   -0.00000    0.01606    0.35416
  9 O    -0.91591    0.05475    0.03164
 10 O     0.91591    0.05475    0.03164
 11 O     0.00000   -0.00290   -0.36636
 12 O    -0.00000    0.00863   -0.00612
 13 Sn   -0.00000    0.01191    0.00393
 14 Sn    0.00000   -0.00968   -0.01174
 15 O    -0.01342   -0.00165    0.00271
 16 O     0.01342   -0.00165    0.00271
 17 O    -0.00000    0.01265    0.00072
 18 O    -0.00000    0.00858   -0.01188
 19 Sn    0.00000   -0.01537    0.03894
 20 Ir    0.00000   -0.08655    0.00079
 21 O     0.02064   -0.00583   -0.02241
 22 O    -0.02064   -0.00583   -0.02241
 23 O    -0.00000    0.00067   -0.02431
 24 O    -0.00000    0.00044    1.37998
 25 Sn    0.00000   -0.01728   -2.39087
 26 Sn    0.00000   -0.00243    1.39853
 27 O    -2.40832   -0.02104   -0.72883
 28 O     2.40832   -0.02104   -0.72883
 29 O    -0.00000    0.00419   -0.02058
 30 O    -0.00000    0.00679    0.40180
 31 Sn    0.00000   -0.02624    0.70607
 32 Sn    0.00000   -0.10639    0.11191
 33 O    -0.97320   -0.05489    0.02760
 34 O     0.97320   -0.05489    0.02760
 35 O     0.00000   -0.05662   -0.48052
 36 O    -0.00000    0.00595   -0.00626
 37 Sn    0.00000   -0.01705   -0.01258
 38 Sn   -0.00000    0.00199   -0.00233
 39 O    -0.00197    0.01364   -0.00861
 40 O     0.00197    0.01364   -0.00861
 41 O    -0.00000    0.01167    0.02881
 42 O     0.00000   -0.00383   -0.01231
 43 Sn   -0.00000    0.00987    0.06344
 44 Sn   -0.00000    0.02637   -0.22864
 45 O    -0.01901   -0.02145    0.04092
 46 O     0.01901   -0.02145    0.04092
 47 O     0.00000   -0.01278   -0.04025
 48 O     0.00000   -0.00253    1.41980
 49 Sn   -0.00000    0.01097   -2.39734
 50 Sn    0.00000   -0.00772    1.43743
 51 O    -2.40790    0.02278   -0.72708
 52 O     2.40790    0.02278   -0.72708
 53 O    -0.00000    0.00294    0.03156
 54 O     0.00000   -0.00356    0.35060
 55 Sn   -0.00000    0.02052    0.71851
 56 Sn   -0.00000    0.07759    0.12721
 57 O    -0.98913   -0.01659    0.07342
 58 O     0.98913   -0.01659    0.07342
 59 O    -0.00000    0.03373   -0.40162
 60 O     0.00000   -0.02891    0.00115
 61 Sn   -0.00000    0.01256   -0.00389
 62 Sn   -0.00000    0.00532   -0.00252
 63 O     0.01113   -0.01122   -0.01377
 64 O    -0.01113   -0.01122   -0.01377
 65 O     0.00000   -0.02238    0.01332
 66 O     0.00000   -0.00509   -0.01205
 67 Sn   -0.00000    0.01241    0.06661
 68 Sn   -0.00000    0.06836    0.04603
 69 O    -0.02817   -0.03200    0.03774
 70 O     0.02817   -0.03200    0.03774
 71 O    -0.00000    0.00480   -0.02772
 72 N     0.00000   -0.00048    0.05941
 73 N    -0.00000    0.02351    0.05767
 74 O    -0.00000    0.13910   -0.01206

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.023992   27.110099    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.982665   27.479149    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.584523   24.149658    ( 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  09:12:23  -3.17   +inf  -458.001417    3      1      
iter:   2  09:14:23  -4.14  -3.89  -457.993957    3      1      
iter:   3  09:16:17  -4.77  -3.91  -457.998832    3      1      
iter:   4  09:18:13  -4.45  -4.11  -457.996857    3      1      
iter:   5  09:20:08  -5.58  -4.36  -457.997077    2      1      
iter:   6  09:22:02  -5.83  -4.47  -457.996958    2      1      
iter:   7  09:23:59  -5.78  -4.65  -457.997261    2      1      
iter:   8  09:25:53  -6.30  -4.79  -457.997085    2      1      
iter:   9  09:27:50  -6.59  -4.94  -457.997311    2      1      
iter:  10  09:29:49  -7.50  -5.05  -457.997203    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896683, -49.112497, -0.397996) |e|*Ang

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

Kinetic:       +779.550252
Potential:     -744.056665
External:        +0.000000
XC:            -512.751790
Entropy (-ST):   -0.319633
Local:          +19.420817
--------------------------
Free energy:   -458.157019
Extrapolated:  -457.997203

Fermi level: -6.80233

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11506    0.21289
  0   319     -7.11454    0.21284
  0   320     -6.78609    0.10211
  0   321     -6.74912    0.08223

  1   318     -7.13251    0.42866
  1   319     -7.11472    0.42572
  1   320     -6.77060    0.18726
  1   321     -6.59271    0.04865



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41659
  1 Sn   -0.00000    0.00627   -2.42900
  2 Sn   -0.00000    0.01024    1.44770
  3 O    -2.38580   -0.00170   -0.71152
  4 O     2.38580   -0.00170   -0.71152
  5 O     0.00000   -0.00788    0.01668
  6 O     0.00000   -0.00340    0.34396
  7 Sn   -0.00000    0.00626    0.70143
  8 Sn   -0.00000    0.01599    0.35411
  9 O    -0.91595    0.05481    0.03158
 10 O     0.91595    0.05481    0.03158
 11 O     0.00000   -0.00270   -0.36648
 12 O    -0.00000    0.00861   -0.00603
 13 Sn   -0.00000    0.01117    0.00533
 14 Sn    0.00000   -0.01078   -0.01139
 15 O    -0.01346   -0.00137    0.00240
 16 O     0.01346   -0.00137    0.00240
 17 O    -0.00000    0.01434    0.00063
 18 O    -0.00000    0.01069   -0.01158
 19 Sn    0.00000   -0.01639    0.03718
 20 Ir    0.00000   -0.10129    0.01824
 21 O     0.03022   -0.01486   -0.03507
 22 O    -0.03022   -0.01486   -0.03507
 23 O    -0.00000    0.00382   -0.02473
 24 O    -0.00000    0.00044    1.38058
 25 Sn    0.00000   -0.01728   -2.39069
 26 Sn    0.00000   -0.00243    1.39914
 27 O    -2.40818   -0.02104   -0.72891
 28 O     2.40818   -0.02104   -0.72891
 29 O    -0.00000    0.00418   -0.02100
 30 O    -0.00000    0.00678    0.40159
 31 Sn    0.00000   -0.02631    0.70624
 32 Sn    0.00000   -0.10633    0.11173
 33 O    -0.97329   -0.05487    0.02763
 34 O     0.97329   -0.05487    0.02763
 35 O     0.00000   -0.05674   -0.48052
 36 O    -0.00000    0.00576   -0.00587
 37 Sn    0.00000   -0.01729   -0.01393
 38 Sn   -0.00000    0.00263   -0.00305
 39 O    -0.00191    0.01378   -0.00826
 40 O     0.00191    0.01378   -0.00826
 41 O    -0.00000    0.01037    0.03054
 42 O     0.00000   -0.00476   -0.01168
 43 Sn   -0.00000    0.00863    0.06422
 44 Sn   -0.00000    0.03298   -0.22803
 45 O    -0.02768   -0.02987    0.05234
 46 O     0.02768   -0.02987    0.05234
 47 O     0.00000   -0.01421   -0.04086
 48 O     0.00000   -0.00252    1.42040
 49 Sn   -0.00000    0.01098   -2.39716
 50 Sn    0.00000   -0.00772    1.43808
 51 O    -2.40775    0.02278   -0.72717
 52 O     2.40775    0.02278   -0.72717
 53 O    -0.00000    0.00293    0.03112
 54 O     0.00000   -0.00357    0.35035
 55 Sn   -0.00000    0.02068    0.71873
 56 Sn   -0.00000    0.07760    0.12752
 57 O    -0.98918   -0.01668    0.07340
 58 O     0.98918   -0.01668    0.07340
 59 O    -0.00000    0.03363   -0.40185
 60 O     0.00000   -0.02903    0.00061
 61 Sn   -0.00000    0.01437   -0.00367
 62 Sn   -0.00000    0.00581   -0.00130
 63 O     0.01111   -0.01174   -0.01375
 64 O    -0.01111   -0.01174   -0.01375
 65 O     0.00000   -0.02365    0.01167
 66 O     0.00000   -0.00610   -0.01221
 67 Sn   -0.00000    0.01462    0.06620
 68 Sn   -0.00000    0.07550    0.04497
 69 O    -0.02815   -0.03424    0.03774
 70 O     0.02815   -0.03424    0.03774
 71 O     0.00000    0.00312   -0.02781
 72 N    -0.00000    0.00057    0.09686
 73 N    -0.00000    0.00298    0.09059
 74 O    -0.00000    0.14283   -0.01510

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    3.012274   27.113067    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.970415   27.480701    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.573955   24.149716    ( 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  09:50:04  -3.12   +inf  -457.995018    2      1      
iter:   2  09:52:03  -4.10  -3.98  -457.998818    3      1      
iter:   3  09:53:57  -4.71  -4.01  -457.994351    3      1      
iter:   4  09:55:54  -4.43  -4.04  -457.996928    3      1      
iter:   5  09:57:48  -5.55  -4.38  -457.996551    2      1      
iter:   6  09:59:42  -5.77  -4.48  -457.996093    2      1      
iter:   7  10:01:39  -5.71  -4.67  -457.996040    2      1      
iter:   8  10:03:34  -6.18  -4.77  -457.996927    2      1      
iter:   9  10:05:31  -6.62  -4.78  -457.996174    2      1      
iter:  10  10:07:28  -7.53  -5.02  -457.996320    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896663, -49.114658, -0.398235) |e|*Ang

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

Kinetic:       +779.522032
Potential:     -744.030282
External:        +0.000000
XC:            -512.746969
Entropy (-ST):   -0.319775
Local:          +19.418787
--------------------------
Free energy:   -458.156207
Extrapolated:  -457.996320

Fermi level: -6.80247

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11512    0.21288
  0   319     -7.11461    0.21284
  0   320     -6.78646    0.10224
  0   321     -6.74895    0.08207

  1   318     -7.13258    0.42865
  1   319     -7.11478    0.42571
  1   320     -6.77063    0.18715
  1   321     -6.59309    0.04876



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41643
  1 Sn   -0.00000    0.00626   -2.42885
  2 Sn   -0.00000    0.01024    1.44783
  3 O    -2.38572   -0.00170   -0.71150
  4 O     2.38572   -0.00170   -0.71150
  5 O     0.00000   -0.00785    0.01668
  6 O     0.00000   -0.00337    0.34388
  7 Sn   -0.00000    0.00618    0.70160
  8 Sn   -0.00000    0.01586    0.35415
  9 O    -0.91592    0.05489    0.03147
 10 O     0.91592    0.05489    0.03147
 11 O     0.00000   -0.00247   -0.36662
 12 O    -0.00000    0.00860   -0.00592
 13 Sn   -0.00000    0.01014    0.00716
 14 Sn    0.00000   -0.01215   -0.01116
 15 O    -0.01334   -0.00104    0.00198
 16 O     0.01334   -0.00104    0.00198
 17 O    -0.00000    0.01646    0.00085
 18 O    -0.00000    0.01288   -0.01203
 19 Sn    0.00000   -0.01737    0.03579
 20 Ir    0.00000   -0.12246    0.03101
 21 O     0.03915   -0.02361   -0.04758
 22 O    -0.03915   -0.02361   -0.04758
 23 O    -0.00000    0.00669   -0.02496
 24 O    -0.00000    0.00044    1.38042
 25 Sn    0.00000   -0.01729   -2.39056
 26 Sn    0.00000   -0.00243    1.39925
 27 O    -2.40809   -0.02104   -0.72889
 28 O     2.40809   -0.02104   -0.72889
 29 O    -0.00000    0.00416   -0.02100
 30 O    -0.00000    0.00676    0.40154
 31 Sn    0.00000   -0.02637    0.70621
 32 Sn    0.00000   -0.10623    0.11166
 33 O    -0.97333   -0.05484    0.02760
 34 O     0.97333   -0.05484    0.02760
 35 O     0.00000   -0.05688   -0.48057
 36 O    -0.00000    0.00557   -0.00553
 37 Sn    0.00000   -0.01742   -0.01557
 38 Sn   -0.00000    0.00339   -0.00363
 39 O    -0.00187    0.01407   -0.00809
 40 O     0.00187    0.01407   -0.00809
 41 O    -0.00000    0.00902    0.03223
 42 O     0.00000   -0.00571   -0.01112
 43 Sn    0.00000    0.00748    0.06441
 44 Sn   -0.00000    0.04027   -0.22846
 45 O    -0.03546   -0.03771    0.06344
 46 O     0.03546   -0.03771    0.06344
 47 O     0.00000   -0.01546   -0.04127
 48 O     0.00000   -0.00253    1.42024
 49 Sn   -0.00000    0.01099   -2.39703
 50 Sn    0.00000   -0.00772    1.43822
 51 O    -2.40767    0.02278   -0.72715
 52 O     2.40767    0.02278   -0.72715
 53 O    -0.00000    0.00293    0.03111
 54 O     0.00000   -0.00358    0.35022
 55 Sn   -0.00000    0.02083    0.71882
 56 Sn   -0.00000    0.07764    0.12792
 57 O    -0.98916   -0.01679    0.07331
 58 O     0.98916   -0.01679    0.07331
 59 O    -0.00000    0.03351   -0.40209
 60 O     0.00000   -0.02918   -0.00013
 61 Sn   -0.00000    0.01636   -0.00343
 62 Sn   -0.00000    0.00646   -0.00026
 63 O     0.01113   -0.01243   -0.01384
 64 O    -0.01113   -0.01243   -0.01384
 65 O     0.00000   -0.02501    0.00947
 66 O     0.00000   -0.00718   -0.01331
 67 Sn   -0.00000    0.01677    0.06562
 68 Sn   -0.00000    0.08317    0.04463
 69 O    -0.02816   -0.03646    0.03757
 70 O     0.02816   -0.03646    0.03757
 71 O     0.00000    0.00157   -0.02786
 72 N     0.00000   -0.03350    0.10427
 73 N    -0.00000    0.02862    0.08016
 74 O    -0.00000    0.18866   -0.02244

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    2.999849   27.116198    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.957617   27.482361    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.563591   24.149620    ( 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  10:29:55  -3.09   +inf  -457.994840    3      1      
iter:   2  10:31:51  -4.07  -4.04  -457.994475    2      1      
iter:   3  10:33:44  -4.15  -4.10  -457.996218    3      1      
iter:   4  10:35:41  -4.97  -4.19  -457.993932    3      1      
iter:   5  10:37:38  -5.69  -4.40  -457.994406    2      1      
iter:   6  10:39:35  -5.62  -4.46  -457.993905    2      1      
iter:   7  10:41:32  -5.75  -4.67  -457.994006    2      1      
iter:   8  10:43:29  -6.39  -4.80  -457.994024    2      1      
iter:   9  10:45:27  -6.83  -4.88  -457.994215    2      1      
iter:  10  10:47:27  -7.12  -5.10  -457.994243    2      1      
iter:  11  10:49:17  -7.34  -5.21  -457.994094    2      1      
iter:  12  10:51:09  -7.76  -5.42  -457.994221    2      1      

Converged after 12 iterations.

Dipole moment: (-61.896679, -49.116880, -0.397990) |e|*Ang

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

Kinetic:       +779.532149
Potential:     -744.035596
External:        +0.000000
XC:            -512.748500
Entropy (-ST):   -0.319777
Local:          +19.417615
--------------------------
Free energy:   -458.154109
Extrapolated:  -457.994221

Fermi level: -6.80229

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11510    0.21290
  0   319     -7.11458    0.21285
  0   320     -6.78651    0.10236
  0   321     -6.74832    0.08184

  1   318     -7.13253    0.42867
  1   319     -7.11477    0.42573
  1   320     -6.77024    0.18692
  1   321     -6.59323    0.04890



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41639
  1 Sn   -0.00000    0.00625   -2.42879
  2 Sn   -0.00000    0.01022    1.44718
  3 O    -2.38614   -0.00170   -0.71210
  4 O     2.38614   -0.00170   -0.71210
  5 O     0.00000   -0.00783    0.01638
  6 O     0.00000   -0.00335    0.34368
  7 Sn   -0.00000    0.00612    0.70175
  8 Sn   -0.00000    0.01567    0.35394
  9 O    -0.91592    0.05494    0.03137
 10 O     0.91592    0.05494    0.03137
 11 O     0.00000   -0.00228   -0.36664
 12 O    -0.00000    0.00835   -0.00569
 13 Sn   -0.00000    0.00900    0.00839
 14 Sn    0.00000   -0.01343   -0.01097
 15 O    -0.01315   -0.00075    0.00174
 16 O     0.01315   -0.00075    0.00174
 17 O    -0.00000    0.02001    0.00240
 18 O    -0.00000    0.01494   -0.01195
 19 Sn    0.00000   -0.01859    0.03960
 20 Ir    0.00000   -0.16185    0.03525
 21 O     0.04305   -0.02927   -0.05582
 22 O    -0.04305   -0.02927   -0.05582
 23 O    -0.00000    0.00637   -0.02425
 24 O    -0.00000    0.00044    1.38039
 25 Sn    0.00000   -0.01729   -2.39053
 26 Sn    0.00000   -0.00242    1.39861
 27 O    -2.40850   -0.02104   -0.72949
 28 O     2.40850   -0.02104   -0.72949
 29 O    -0.00000    0.00415   -0.02131
 30 O    -0.00000    0.00674    0.40138
 31 Sn    0.00000   -0.02642    0.70606
 32 Sn    0.00000   -0.10613    0.11144
 33 O    -0.97341   -0.05481    0.02753
 34 O     0.97341   -0.05481    0.02753
 35 O     0.00000   -0.05699   -0.48058
 36 O    -0.00000    0.00545   -0.00501
 37 Sn    0.00000   -0.01771   -0.01658
 38 Sn   -0.00000    0.00403   -0.00404
 39 O    -0.00193    0.01433   -0.00780
 40 O     0.00193    0.01433   -0.00780
 41 O    -0.00000    0.00740    0.03442
 42 O     0.00000   -0.00667   -0.01069
 43 Sn    0.00000    0.00597    0.06264
 44 Sn   -0.00000    0.04907   -0.23270
 45 O    -0.03865   -0.04317    0.06977
 46 O     0.03865   -0.04317    0.06977
 47 O     0.00000   -0.01582   -0.04045
 48 O     0.00000   -0.00253    1.42020
 49 Sn   -0.00000    0.01100   -2.39698
 50 Sn    0.00000   -0.00771    1.43759
 51 O    -2.40808    0.02278   -0.72775
 52 O     2.40808    0.02278   -0.72775
 53 O    -0.00000    0.00292    0.03081
 54 O     0.00000   -0.00359    0.34998
 55 Sn   -0.00000    0.02095    0.71876
 56 Sn   -0.00000    0.07773    0.12810
 57 O    -0.98920   -0.01688    0.07320
 58 O     0.98920   -0.01688    0.07320
 59 O    -0.00000    0.03340   -0.40214
 60 O     0.00000   -0.02928   -0.00064
 61 Sn   -0.00000    0.01820   -0.00356
 62 Sn   -0.00000    0.00712    0.00048
 63 O     0.01109   -0.01303   -0.01389
 64 O    -0.01109   -0.01303   -0.01389
 65 O     0.00000   -0.02641    0.00702
 66 O     0.00000   -0.00813   -0.01338
 67 Sn   -0.00000    0.02026    0.06649
 68 Sn   -0.00000    0.09277    0.05167
 69 O    -0.02807   -0.03702    0.03813
 70 O     0.02807   -0.03702    0.03813
 71 O     0.00000    0.00175   -0.02727
 72 N     0.00000   -0.03390    0.02559
 73 N     0.00000   -0.00385   -0.01226
 74 O    -0.00000    0.22086   -0.02073

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    2.987879   27.118660    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.945079   27.483491    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.554018   24.149541    ( 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  11:09:46  -3.13   +inf  -457.989810    3      1      
iter:   2  11:11:42  -4.10  -3.92  -457.995937    3      1      
iter:   3  11:13:39  -4.71  -3.94  -457.990919    3      1      
iter:   4  11:15:35  -4.40  -4.09  -457.992306    2      1      
iter:   5  11:17:29  -5.48  -4.42  -457.992229    2      1      
iter:   6  11:19:26  -5.73  -4.49  -457.991991    2      1      
iter:   7  11:21:22  -5.78  -4.69  -457.991971    2      1      
iter:   8  11:23:17  -6.21  -4.83  -457.992470    2      1      
iter:   9  11:25:15  -6.94  -4.88  -457.991861    2      1      
iter:  10  11:27:11  -7.28  -4.97  -457.992156    2      1      
iter:  11  11:29:03  -7.66  -5.21  -457.992144    2      1      

Converged after 11 iterations.

Dipole moment: (-61.896666, -49.119414, -0.398423) |e|*Ang

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

Kinetic:       +779.491457
Potential:     -743.998121
External:        +0.000000
XC:            -512.742031
Entropy (-ST):   -0.319973
Local:          +19.416537
--------------------------
Free energy:   -458.152131
Extrapolated:  -457.992144

Fermi level: -6.80272

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11534    0.21288
  0   319     -7.11483    0.21283
  0   320     -6.78718    0.10249
  0   321     -6.74840    0.08165

  1   318     -7.13279    0.42864
  1   319     -7.11500    0.42570
  1   320     -6.77057    0.18680
  1   321     -6.59398    0.04904



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41637
  1 Sn   -0.00000    0.00625   -2.42868
  2 Sn   -0.00000    0.01022    1.44764
  3 O    -2.38598   -0.00170   -0.71177
  4 O     2.38598   -0.00170   -0.71177
  5 O     0.00000   -0.00782    0.01658
  6 O     0.00000   -0.00333    0.34374
  7 Sn   -0.00000    0.00603    0.70188
  8 Sn   -0.00000    0.01561    0.35395
  9 O    -0.91589    0.05501    0.03137
 10 O     0.91589    0.05501    0.03137
 11 O     0.00000   -0.00208   -0.36669
 12 O    -0.00000    0.00840   -0.00547
 13 Sn   -0.00000    0.00805    0.00988
 14 Sn    0.00000   -0.01454   -0.01061
 15 O    -0.01317   -0.00044    0.00137
 16 O     0.01317   -0.00044    0.00137
 17 O    -0.00000    0.02134    0.00210
 18 O    -0.00000    0.01715   -0.01199
 19 Sn    0.00000   -0.01944    0.03673
 20 Ir    0.00000   -0.17185    0.04841
 21 O     0.05384   -0.03916   -0.06925
 22 O    -0.05384   -0.03916   -0.06925
 23 O    -0.00000    0.01036   -0.02477
 24 O    -0.00000    0.00044    1.38037
 25 Sn    0.00000   -0.01729   -2.39042
 26 Sn    0.00000   -0.00242    1.39904
 27 O    -2.40835   -0.02104   -0.72915
 28 O     2.40835   -0.02104   -0.72915
 29 O    -0.00000    0.00414   -0.02110
 30 O    -0.00000    0.00672    0.40146
 31 Sn    0.00000   -0.02648    0.70612
 32 Sn    0.00000   -0.10605    0.11137
 33 O    -0.97343   -0.05479    0.02763
 34 O     0.97343   -0.05479    0.02763
 35 O     0.00000   -0.05712   -0.48052
 36 O    -0.00000    0.00525   -0.00458
 37 Sn    0.00000   -0.01761   -0.01829
 38 Sn   -0.00000    0.00471   -0.00460
 39 O    -0.00187    0.01458   -0.00745
 40 O     0.00187    0.01458   -0.00745
 41 O    -0.00000    0.00622    0.03595
 42 O     0.00000   -0.00758   -0.00980
 43 Sn    0.00000    0.00470    0.06377
 44 Sn   -0.00000    0.05510   -0.23127
 45 O    -0.04719   -0.05124    0.08132
 46 O     0.04719   -0.05124    0.08132
 47 O     0.00000   -0.01746   -0.04096
 48 O     0.00000   -0.00253    1.42018
 49 Sn   -0.00000    0.01100   -2.39686
 50 Sn    0.00000   -0.00771    1.43808
 51 O    -2.40793    0.02278   -0.72741
 52 O     2.40793    0.02278   -0.72741
 53 O    -0.00000    0.00292    0.03099
 54 O     0.00000   -0.00359    0.35002
 55 Sn   -0.00000    0.02111    0.71890
 56 Sn   -0.00000    0.07772    0.12851
 57 O    -0.98917   -0.01698    0.07325
 58 O     0.98917   -0.01698    0.07325
 59 O    -0.00000    0.03331   -0.40230
 60 O     0.00000   -0.02940   -0.00117
 61 Sn   -0.00000    0.02003   -0.00337
 62 Sn   -0.00000    0.00760    0.00162
 63 O     0.01107   -0.01368   -0.01384
 64 O    -0.01107   -0.01368   -0.01384
 65 O     0.00000   -0.02774    0.00538
 66 O     0.00000   -0.00927   -0.01417
 67 Sn   -0.00000    0.02203    0.06570
 68 Sn   -0.00000    0.09928    0.04865
 69 O    -0.02796   -0.03976    0.03785
 70 O     0.02796   -0.03976    0.03785
 71 O     0.00000   -0.00038   -0.02752
 72 N    -0.00000    0.00535    0.04097
 73 N     0.00000   -0.00442    0.02425
 74 O    -0.00000    0.28470   -0.03212

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    2.975879   27.121229    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.932213   27.484730    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.545733   24.149271    ( 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  11:49:45  -3.13   +inf  -457.988600    3      1      
iter:   2  11:51:41  -4.10  -4.01  -457.991267    3      1      
iter:   3  11:53:35  -4.68  -4.05  -457.986593    3      1      
iter:   4  11:55:30  -4.44  -4.02  -457.989629    2      1      
iter:   5  11:57:23  -5.53  -4.42  -457.989341    2      1      
iter:   6  11:59:18  -5.75  -4.51  -457.989170    3      1      
iter:   7  12:01:12  -5.73  -4.71  -457.989203    3      1      
iter:   8  12:03:05  -6.15  -4.84  -457.989688    2      1      
iter:   9  12:05:01  -6.77  -4.86  -457.989179    2      1      
iter:  10  12:06:53  -7.41  -5.09  -457.989284    2      1      

Converged after 10 iterations.

Dipole moment: (-61.896666, -49.122179, -0.398878) |e|*Ang

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

Kinetic:       +779.414027
Potential:     -743.931079
External:        +0.000000
XC:            -512.728328
Entropy (-ST):   -0.320021
Local:          +19.416107
--------------------------
Free energy:   -458.149294
Extrapolated:  -457.989284

Fermi level: -6.80309

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11582    0.21289
  0   319     -7.11530    0.21284
  0   320     -6.78791    0.10269
  0   321     -6.74836    0.08144

  1   318     -7.13326    0.42866
  1   319     -7.11548    0.42572
  1   320     -6.77076    0.18661
  1   321     -6.59462    0.04915



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41638
  1 Sn   -0.00000    0.00625   -2.42883
  2 Sn   -0.00000    0.01022    1.44769
  3 O    -2.38577   -0.00169   -0.71162
  4 O     2.38577   -0.00169   -0.71162
  5 O     0.00000   -0.00780    0.01652
  6 O     0.00000   -0.00331    0.34373
  7 Sn   -0.00000    0.00597    0.70205
  8 Sn   -0.00000    0.01554    0.35395
  9 O    -0.91589    0.05507    0.03133
 10 O     0.91589    0.05507    0.03133
 11 O     0.00000   -0.00191   -0.36680
 12 O    -0.00000    0.00839   -0.00533
 13 Sn   -0.00000    0.00722    0.01108
 14 Sn    0.00000   -0.01551   -0.01045
 15 O    -0.01309   -0.00019    0.00098
 16 O     0.01309   -0.00019    0.00098
 17 O    -0.00000    0.02265    0.00209
 18 O    -0.00000    0.01877   -0.01247
 19 Sn    0.00000   -0.02031    0.03604
 20 Ir    0.00000   -0.18502    0.05230
 21 O     0.06230   -0.04695   -0.08051
 22 O    -0.06230   -0.04695   -0.08051
 23 O    -0.00000    0.01297   -0.02420
 24 O    -0.00000    0.00044    1.38039
 25 Sn    0.00000   -0.01729   -2.39057
 26 Sn    0.00000   -0.00242    1.39908
 27 O    -2.40814   -0.02104   -0.72900
 28 O     2.40814   -0.02104   -0.72900
 29 O    -0.00000    0.00413   -0.02116
 30 O    -0.00000    0.00671    0.40146
 31 Sn    0.00000   -0.02654    0.70620
 32 Sn    0.00000   -0.10599    0.11128
 33 O    -0.97347   -0.05478    0.02768
 34 O     0.97347   -0.05478    0.02768
 35 O     0.00000   -0.05724   -0.48054
 36 O    -0.00000    0.00509   -0.00440
 37 Sn    0.00000   -0.01761   -0.01956
 38 Sn   -0.00000    0.00530   -0.00536
 39 O    -0.00174    0.01467   -0.00738
 40 O     0.00174    0.01467   -0.00738
 41 O    -0.00000    0.00519    0.03697
 42 O     0.00000   -0.00828   -0.01010
 43 Sn    0.00000    0.00360    0.06557
 44 Sn   -0.00000    0.06043   -0.22923
 45 O    -0.05380   -0.05756    0.09058
 46 O     0.05380   -0.05756    0.09058
 47 O     0.00000   -0.01870   -0.04094
 48 O     0.00000   -0.00253    1.42019
 49 Sn   -0.00000    0.01101   -2.39701
 50 Sn    0.00000   -0.00771    1.43814
 51 O    -2.40772    0.02278   -0.72726
 52 O     2.40772    0.02278   -0.72726
 53 O    -0.00000    0.00292    0.03093
 54 O     0.00000   -0.00360    0.34997
 55 Sn   -0.00000    0.02124    0.71904
 56 Sn   -0.00000    0.07773    0.12882
 57 O    -0.98917   -0.01705    0.07324
 58 O     0.98917   -0.01705    0.07324
 59 O    -0.00000    0.03323   -0.40250
 60 O     0.00000   -0.02951   -0.00174
 61 Sn   -0.00000    0.02152   -0.00311
 62 Sn   -0.00000    0.00801    0.00254
 63 O     0.01113   -0.01408   -0.01398
 64 O    -0.01113   -0.01408   -0.01398
 65 O     0.00000   -0.02869    0.00365
 66 O     0.00000   -0.01007   -0.01496
 67 Sn   -0.00000    0.02393    0.06635
 68 Sn   -0.00000    0.10504    0.04892
 69 O    -0.02809   -0.04157    0.03778
 70 O     0.02809   -0.04157    0.03778
 71 O     0.00000   -0.00168   -0.02696
 72 N     0.00000   -0.04607    0.08318
 73 N    -0.00000    0.05250    0.07091
 74 O    -0.00000    0.31149   -0.03278

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    2.962836   27.123958    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.918710   27.486671    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.537844   24.148868    ( 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  12:24:53  -3.09   +inf  -457.987023    3      1      
iter:   2  12:26:48  -4.06  -4.03  -457.988655    2      1      
iter:   3  12:28:40  -4.52  -4.09  -457.983398    3      1      
iter:   4  12:30:38  -4.45  -3.97  -457.987629    3      1      
iter:   5  12:32:35  -5.52  -4.44  -457.987349    2      1      
iter:   6  12:34:29  -5.68  -4.52  -457.987039    2      1      
iter:   7  12:36:25  -5.77  -4.75  -457.986903    2      1      
iter:   8  12:38:21  -6.46  -4.87  -457.987031    2      1      
iter:   9  12:40:12  -6.98  -4.94  -457.987128    2      1      
iter:  10  12:42:07  -7.17  -5.12  -457.987391    2      1      
iter:  11  12:43:58  -7.74  -5.14  -457.987074    2      1      

Converged after 11 iterations.

Dipole moment: (-61.896661, -49.125016, -0.398354) |e|*Ang

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

Kinetic:       +779.404389
Potential:     -743.923248
External:        +0.000000
XC:            -512.724203
Entropy (-ST):   -0.320435
Local:          +19.416206
--------------------------
Free energy:   -458.147291
Extrapolated:  -457.987074

Fermi level: -6.80306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11526    0.21284
  0   319     -7.11475    0.21280
  0   320     -6.78777    0.10263
  0   321     -6.74800    0.08128

  1   318     -7.13271    0.42858
  1   319     -7.11493    0.42563
  1   320     -6.77069    0.18657
  1   321     -6.59504    0.04935



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41607
  1 Sn   -0.00000    0.00624   -2.42876
  2 Sn   -0.00000    0.01021    1.44718
  3 O    -2.38626   -0.00169   -0.71205
  4 O     2.38626   -0.00169   -0.71205
  5 O     0.00000   -0.00778    0.01654
  6 O     0.00000   -0.00329    0.34373
  7 Sn   -0.00000    0.00591    0.70198
  8 Sn   -0.00000    0.01543    0.35373
  9 O    -0.91586    0.05513    0.03132
 10 O     0.91586    0.05513    0.03132
 11 O     0.00000   -0.00174   -0.36669
 12 O    -0.00000    0.00832   -0.00490
 13 Sn   -0.00000    0.00623    0.01198
 14 Sn    0.00000   -0.01655   -0.01042
 15 O    -0.01300    0.00007    0.00080
 16 O     0.01300    0.00007    0.00080
 17 O    -0.00000    0.02469    0.00292
 18 O    -0.00000    0.02043   -0.01234
 19 Sn    0.00000   -0.02098    0.03580
 20 Ir    0.00000   -0.20568    0.04580
 21 O     0.06841   -0.05325   -0.08912
 22 O    -0.06841   -0.05325   -0.08912
 23 O    -0.00000    0.01441   -0.02453
 24 O    -0.00000    0.00044    1.38007
 25 Sn    0.00000   -0.01730   -2.39052
 26 Sn    0.00000   -0.00241    1.39856
 27 O    -2.40863   -0.02104   -0.72943
 28 O     2.40863   -0.02104   -0.72943
 29 O    -0.00000    0.00411   -0.02114
 30 O    -0.00000    0.00669    0.40149
 31 Sn    0.00000   -0.02658    0.70595
 32 Sn    0.00000   -0.10591    0.11103
 33 O    -0.97349   -0.05477    0.02772
 34 O     0.97349   -0.05477    0.02772
 35 O     0.00000   -0.05734   -0.48039
 36 O    -0.00000    0.00494   -0.00386
 37 Sn    0.00000   -0.01755   -0.02109
 38 Sn   -0.00000    0.00588   -0.00585
 39 O    -0.00176    0.01489   -0.00716
 40 O     0.00176    0.01489   -0.00716
 41 O    -0.00000    0.00414    0.03868
 42 O     0.00000   -0.00897   -0.00931
 43 Sn    0.00000    0.00267    0.06463
 44 Sn   -0.00000    0.06625   -0.23156
 45 O    -0.05790   -0.06207    0.09752
 46 O     0.05790   -0.06207    0.09752
 47 O     0.00000   -0.01933   -0.04121
 48 O     0.00000   -0.00253    1.41988
 49 Sn   -0.00000    0.01102   -2.39694
 50 Sn    0.00000   -0.00771    1.43765
 51 O    -2.40821    0.02278   -0.72770
 52 O     2.40821    0.02278   -0.72770
 53 O    -0.00000    0.00292    0.03094
 54 O     0.00000   -0.00360    0.34994
 55 Sn   -0.00000    0.02134    0.71888
 56 Sn   -0.00000    0.07776    0.12890
 57 O    -0.98915   -0.01713    0.07324
 58 O     0.98915   -0.01713    0.07324
 59 O    -0.00000    0.03315   -0.40247
 60 O     0.00000   -0.02960   -0.00203
 61 Sn   -0.00000    0.02298   -0.00326
 62 Sn   -0.00000    0.00850    0.00309
 63 O     0.01112   -0.01460   -0.01394
 64 O    -0.01112   -0.01460   -0.01394
 65 O     0.00000   -0.02977    0.00214
 66 O     0.00000   -0.01089   -0.01531
 67 Sn   -0.00000    0.02574    0.06588
 68 Sn   -0.00000    0.11122    0.04964
 69 O    -0.02803   -0.04292    0.03787
 70 O     0.02803   -0.04292    0.03787
 71 O     0.00000   -0.00252   -0.02704
 72 N     0.00000   -0.09734    0.08008
 73 N    -0.00000    0.07709    0.00932
 74 O    -0.00000    0.29653   -0.03481

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    2.949690   27.126652    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.905274   27.488021    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.530187   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  13:04:47  -3.08   +inf  -457.993544    3      1      
iter:   2  13:06:40  -4.03  -3.68  -457.977564    3      1      
iter:   3  13:08:33  -4.63  -3.68  -457.986244    3      1      
iter:   4  13:10:27  -4.34  -4.10  -457.983244    3      1      
iter:   5  13:12:21  -5.39  -4.22  -457.984561    3      1      
iter:   6  13:14:13  -5.61  -4.46  -457.984172    2      1      
iter:   7  13:16:08  -5.64  -4.57  -457.984454    2      1      
iter:   8  13:18:02  -6.14  -4.68  -457.984628    2      1      
iter:   9  13:19:57  -6.61  -4.95  -457.984729    2      1      
iter:  10  13:22:15  -7.31  -5.06  -457.984742    2      1      
iter:  11  13:24:06  -7.37  -5.17  -457.984911    2      1      
iter:  12  13:25:57  -8.07  -5.22  -457.984742    2      1      

Converged after 12 iterations.

Dipole moment: (-61.896666, -49.128073, -0.397959) |e|*Ang

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

Kinetic:       +779.461261
Potential:     -743.969689
External:        +0.000000
XC:            -512.732141
Entropy (-ST):   -0.320385
Local:          +19.416019
--------------------------
Free energy:   -458.144935
Extrapolated:  -457.984742

Fermi level: -6.80261

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11501    0.21286
  0   319     -7.11449    0.21281
  0   320     -6.78767    0.10283
  0   321     -6.74705    0.08102

  1   318     -7.13244    0.42861
  1   319     -7.11468    0.42566
  1   320     -6.77000    0.18631
  1   321     -6.59491    0.04949



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41628
  1 Sn   -0.00000    0.00624   -2.42864
  2 Sn   -0.00000    0.01020    1.44727
  3 O    -2.38646   -0.00169   -0.71231
  4 O     2.38646   -0.00169   -0.71231
  5 O     0.00000   -0.00777    0.01635
  6 O     0.00000   -0.00327    0.34362
  7 Sn   -0.00000    0.00586    0.70211
  8 Sn   -0.00000    0.01532    0.35353
  9 O    -0.91588    0.05518    0.03134
 10 O     0.91588    0.05518    0.03134
 11 O     0.00000   -0.00159   -0.36660
 12 O    -0.00000    0.00825   -0.00457
 13 Sn   -0.00000    0.00535    0.01303
 14 Sn    0.00000   -0.01752   -0.01017
 15 O    -0.01291    0.00031    0.00076
 16 O     0.01291    0.00031    0.00076
 17 O    -0.00000    0.02657    0.00372
 18 O    -0.00000    0.02201   -0.01199
 19 Sn    0.00000   -0.02172    0.03627
 20 Ir    0.00000   -0.22617    0.04344
 21 O     0.07381   -0.05908   -0.09741
 22 O    -0.07381   -0.05908   -0.09741
 23 O    -0.00000    0.01547   -0.02465
 24 O    -0.00000    0.00044    1.38028
 25 Sn    0.00000   -0.01730   -2.39041
 26 Sn    0.00000   -0.00241    1.39865
 27 O    -2.40883   -0.02104   -0.72968
 28 O     2.40883   -0.02104   -0.72968
 29 O    -0.00000    0.00411   -0.02134
 30 O    -0.00000    0.00668    0.40140
 31 Sn    0.00000   -0.02662    0.70590
 32 Sn    0.00000   -0.10584    0.11083
 33 O    -0.97356   -0.05474    0.02778
 34 O     0.97356   -0.05474    0.02778
 35 O     0.00000   -0.05744   -0.48025
 36 O    -0.00000    0.00482   -0.00332
 37 Sn    0.00000   -0.01761   -0.02217
 38 Sn   -0.00000    0.00642   -0.00611
 39 O    -0.00177    0.01508   -0.00675
 40 O     0.00177    0.01508   -0.00675
 41 O     0.00000    0.00304    0.04041
 42 O     0.00000   -0.00968   -0.00830
 43 Sn    0.00000    0.00168    0.06372
 44 Sn   -0.00000    0.07201   -0.23381
 45 O    -0.06178   -0.06678    0.10365
 46 O     0.06178   -0.06678    0.10365
 47 O     0.00000   -0.02001   -0.04127
 48 O     0.00000   -0.00252    1.42008
 49 Sn   -0.00000    0.01102   -2.39683
 50 Sn    0.00000   -0.00771    1.43775
 51 O    -2.40841    0.02278   -0.72795
 52 O     2.40841    0.02278   -0.72795
 53 O    -0.00000    0.00291    0.03074
 54 O     0.00000   -0.00361    0.34980
 55 Sn   -0.00000    0.02144    0.71891
 56 Sn   -0.00000    0.07780    0.12903
 57 O    -0.98918   -0.01721    0.07327
 58 O     0.98918   -0.01721    0.07327
 59 O    -0.00000    0.03307   -0.40242
 60 O     0.00000   -0.02969   -0.00228
 61 Sn   -0.00000    0.02440   -0.00325
 62 Sn   -0.00000    0.00895    0.00382
 63 O     0.01108   -0.01509   -0.01377
 64 O    -0.01108   -0.01509   -0.01377
 65 O     0.00000   -0.03079    0.00077
 66 O     0.00000   -0.01165   -0.01530
 67 Sn   -0.00000    0.02773    0.06558
 68 Sn   -0.00000    0.11758    0.05140
 69 O    -0.02792   -0.04403    0.03817
 70 O     0.02792   -0.04403    0.03817
 71 O     0.00000   -0.00302   -0.02701
 72 N     0.00000   -0.04936    0.06896
 73 N    -0.00000    0.04387    0.01313
 74 O    -0.00000    0.32335   -0.03655

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    2.936199   27.129333    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.891171   27.489302    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.523045   24.147830    ( 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  13:44:49  -3.06   +inf  -457.987711    3      1      
iter:   2  13:46:44  -4.02  -3.79  -457.977440    3      1      
iter:   3  13:48:38  -4.63  -3.80  -457.983710    3      1      
iter:   4  13:50:31  -4.30  -4.09  -457.981604    3      1      
iter:   5  13:52:24  -5.40  -4.33  -457.982007    2      1      
iter:   6  13:54:17  -5.64  -4.46  -457.981794    2      1      
iter:   7  13:56:10  -5.70  -4.62  -457.981887    2      1      
iter:   8  13:58:04  -6.11  -4.71  -457.981850    2      1      
iter:   9  13:59:57  -6.52  -4.94  -457.982044    2      1      
iter:  10  14:01:52  -7.38  -5.11  -457.982026    2      1      
iter:  11  14:03:46  -7.53  -5.20  -457.982151    2      1      

Converged after 11 iterations.

Dipole moment: (-61.896667, -49.131302, -0.398157) |e|*Ang

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

Kinetic:       +779.471724
Potential:     -743.978612
External:        +0.000000
XC:            -512.731674
Entropy (-ST):   -0.320230
Local:          +19.416526
--------------------------
Free energy:   -458.142266
Extrapolated:  -457.982151

Fermi level: -6.80245

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11522    0.21289
  0   319     -7.11470    0.21285
  0   320     -6.78811    0.10316
  0   321     -6.74637    0.08075

  1   318     -7.13265    0.42867
  1   319     -7.11489    0.42573
  1   320     -6.76955    0.18600
  1   321     -6.59498    0.04959



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41648
  1 Sn   -0.00000    0.00623   -2.42847
  2 Sn   -0.00000    0.01020    1.44774
  3 O    -2.38614   -0.00169   -0.71208
  4 O     2.38614   -0.00169   -0.71208
  5 O     0.00000   -0.00775    0.01632
  6 O     0.00000   -0.00326    0.34357
  7 Sn   -0.00000    0.00580    0.70226
  8 Sn   -0.00000    0.01524    0.35344
  9 O    -0.91588    0.05523    0.03129
 10 O     0.91588    0.05523    0.03129
 11 O     0.00000   -0.00145   -0.36669
 12 O    -0.00000    0.00823   -0.00451
 13 Sn   -0.00000    0.00458    0.01417
 14 Sn    0.00000   -0.01840   -0.01000
 15 O    -0.01281    0.00053    0.00047
 16 O     0.01281    0.00053    0.00047
 17 O    -0.00000    0.02783    0.00371
 18 O    -0.00000    0.02353   -0.01227
 19 Sn    0.00000   -0.02242    0.03570
 20 Ir    0.00000   -0.23958    0.04020
 21 O     0.08033   -0.06558   -0.10695
 22 O    -0.08033   -0.06558   -0.10695
 23 O    -0.00000    0.01737   -0.02453
 24 O    -0.00000    0.00044    1.38048
 25 Sn    0.00000   -0.01730   -2.39025
 26 Sn    0.00000   -0.00241    1.39911
 27 O    -2.40851   -0.02104   -0.72945
 28 O     2.40851   -0.02104   -0.72945
 29 O    -0.00000    0.00410   -0.02137
 30 O    -0.00000    0.00666    0.40138
 31 Sn    0.00000   -0.02666    0.70592
 32 Sn    0.00000   -0.10577    0.11071
 33 O    -0.97361   -0.05472    0.02778
 34 O     0.97361   -0.05472    0.02778
 35 O     0.00000   -0.05752   -0.48030
 36 O    -0.00000    0.00469   -0.00310
 37 Sn    0.00000   -0.01760   -0.02326
 38 Sn   -0.00000    0.00693   -0.00650
 39 O    -0.00169    0.01525   -0.00659
 40 O     0.00169    0.01525   -0.00659
 41 O     0.00000    0.00207    0.04155
 42 O     0.00000   -0.01031   -0.00803
 43 Sn    0.00000    0.00070    0.06407
 44 Sn   -0.00000    0.07696   -0.23376
 45 O    -0.06654   -0.07179    0.11018
 46 O     0.06654   -0.07179    0.11018
 47 O     0.00000   -0.02097   -0.04113
 48 O     0.00000   -0.00252    1.42028
 49 Sn   -0.00000    0.01103   -2.39667
 50 Sn    0.00000   -0.00771    1.43824
 51 O    -2.40808    0.02278   -0.72772
 52 O     2.40808    0.02278   -0.72772
 53 O    -0.00000    0.00291    0.03070
 54 O     0.00000   -0.00361    0.34973
 55 Sn   -0.00000    0.02155    0.71901
 56 Sn   -0.00000    0.07782    0.12923
 57 O    -0.98919   -0.01727    0.07323
 58 O     0.98919   -0.01727    0.07323
 59 O    -0.00000    0.03299   -0.40258
 60 O     0.00000   -0.02976   -0.00276
 61 Sn   -0.00000    0.02573   -0.00311
 62 Sn   -0.00000    0.00935    0.00454
 63 O     0.01110   -0.01555   -0.01383
 64 O    -0.01110   -0.01555   -0.01383
 65 O     0.00000   -0.03172   -0.00070
 66 O     0.00000   -0.01244   -0.01597
 67 Sn   -0.00000    0.02939    0.06548
 68 Sn   -0.00000    0.12296    0.05157
 69 O    -0.02794   -0.04548    0.03816
 70 O     0.02794   -0.04548    0.03816
 71 O     0.00000   -0.00399   -0.02687
 72 N     0.00000   -0.07532    0.07794
 73 N    -0.00000    0.07842    0.02475
 74 O    -0.00000    0.37602   -0.03020

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    2.922056   27.131986    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.876560   27.490490    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.516743   24.147297    ( 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  14:24:46  -3.04   +inf  -457.980013    2      1      
iter:   2  14:26:42  -4.01  -3.97  -457.978014    3      1      
iter:   3  14:28:39  -4.48  -4.03  -457.983044    3      1      
iter:   4  14:30:34  -4.39  -3.96  -457.978708    3      1      
iter:   5  14:32:30  -5.49  -4.34  -457.978652    2      1      
iter:   6  14:34:27  -5.61  -4.46  -457.978515    2      1      
iter:   7  14:36:22  -5.71  -4.63  -457.978277    2      1      
iter:   8  14:38:19  -6.08  -4.69  -457.978308    2      1      
iter:   9  14:40:17  -6.61  -4.93  -457.978540    2      1      
iter:  10  14:42:15  -7.15  -5.10  -457.978456    2      1      
iter:  11  14:44:11  -7.45  -5.19  -457.978610    2      1      

Converged after 11 iterations.

Dipole moment: (-61.896668, -49.134668, -0.398153) |e|*Ang

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

Kinetic:       +779.504557
Potential:     -744.005838
External:        +0.000000
XC:            -512.735778
Entropy (-ST):   -0.320233
Local:          +19.418566
--------------------------
Free energy:   -458.138726
Extrapolated:  -457.978610

Fermi level: -6.80228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11517    0.21290
  0   319     -7.11465    0.21286
  0   320     -6.78837    0.10340
  0   321     -6.74576    0.08052

  1   318     -7.13260    0.42868
  1   319     -7.11484    0.42575
  1   320     -6.76916    0.18576
  1   321     -6.59509    0.04972



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41644
  1 Sn   -0.00000    0.00623   -2.42843
  2 Sn   -0.00000    0.01020    1.44788
  3 O    -2.38592   -0.00169   -0.71206
  4 O     2.38592   -0.00169   -0.71206
  5 O     0.00000   -0.00774    0.01622
  6 O     0.00000   -0.00324    0.34346
  7 Sn   -0.00000    0.00575    0.70230
  8 Sn   -0.00000    0.01517    0.35336
  9 O    -0.91586    0.05527    0.03113
 10 O     0.91586    0.05527    0.03113
 11 O     0.00000   -0.00131   -0.36685
 12 O    -0.00000    0.00820   -0.00450
 13 Sn   -0.00000    0.00380    0.01496
 14 Sn    0.00000   -0.01916   -0.00991
 15 O    -0.01271    0.00070    0.00010
 16 O     0.01271    0.00070    0.00010
 17 O    -0.00000    0.02909    0.00344
 18 O    -0.00000    0.02486   -0.01256
 19 Sn    0.00000   -0.02306    0.03542
 20 Ir    0.00000   -0.25268    0.03688
 21 O     0.08614   -0.07145   -0.11496
 22 O    -0.08614   -0.07145   -0.11496
 23 O    -0.00000    0.01880   -0.02450
 24 O    -0.00000    0.00044    1.38044
 25 Sn    0.00000   -0.01730   -2.39022
 26 Sn    0.00000   -0.00240    1.39924
 27 O    -2.40829   -0.02104   -0.72942
 28 O     2.40829   -0.02104   -0.72942
 29 O    -0.00000    0.00409   -0.02146
 30 O    -0.00000    0.00665    0.40128
 31 Sn    0.00000   -0.02670    0.70586
 32 Sn    0.00000   -0.10570    0.11062
 33 O    -0.97362   -0.05471    0.02767
 34 O     0.97362   -0.05471    0.02767
 35 O     0.00000   -0.05760   -0.48038
 36 O    -0.00000    0.00458   -0.00298
 37 Sn    0.00000   -0.01752   -0.02425
 38 Sn   -0.00000    0.00739   -0.00693
 39 O    -0.00161    0.01541   -0.00656
 40 O     0.00161    0.01541   -0.00656
 41 O     0.00000    0.00123    0.04253
 42 O     0.00000   -0.01083   -0.00784
 43 Sn    0.00000   -0.00010    0.06413
 44 Sn   -0.00000    0.08134   -0.23410
 45 O    -0.07035   -0.07564    0.11581
 46 O     0.07035   -0.07564    0.11581
 47 O     0.00000   -0.02164   -0.04129
 48 O     0.00000   -0.00253    1.42024
 49 Sn   -0.00000    0.01103   -2.39662
 50 Sn    0.00000   -0.00770    1.43839
 51 O    -2.40787    0.02278   -0.72770
 52 O     2.40787    0.02278   -0.72770
 53 O    -0.00000    0.00291    0.03060
 54 O     0.00000   -0.00362    0.34959
 55 Sn   -0.00000    0.02164    0.71901
 56 Sn   -0.00000    0.07782    0.12943
 57 O    -0.98918   -0.01734    0.07309
 58 O     0.98918   -0.01734    0.07309
 59 O    -0.00000    0.03292   -0.40279
 60 O     0.00000   -0.02986   -0.00326
 61 Sn   -0.00000    0.02688   -0.00299
 62 Sn   -0.00000    0.00967    0.00513
 63 O     0.01114   -0.01593   -0.01394
 64 O    -0.01114   -0.01593   -0.01394
 65 O     0.00000   -0.03259   -0.00212
 66 O     0.00000   -0.01312   -0.01648
 67 Sn   -0.00000    0.03094    0.06539
 68 Sn   -0.00000    0.12785    0.05230
 69 O    -0.02800   -0.04668    0.03827
 70 O     0.02800   -0.04668    0.03827
 71 O     0.00000   -0.00478   -0.02678
 72 N     0.00000   -0.02954    0.03040
 73 N    -0.00000    0.10960   -0.01139
 74 O    -0.00000    0.41300   -0.02362

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    2.907966   27.134040    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.862129   27.491189    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.511048   24.146815    ( 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  15:04:41  -3.07   +inf  -457.976472    2      1      
iter:   2  15:06:37  -4.02  -3.98  -457.978022    3      1      
iter:   3  15:08:32  -4.44  -4.07  -457.972547    3      1      
iter:   4  15:10:26  -4.43  -3.96  -457.977247    3      1      
iter:   5  15:12:21  -5.53  -4.35  -457.976851    2      1      
iter:   6  15:14:17  -5.62  -4.46  -457.976388    2      1      
iter:   7  15:16:14  -5.77  -4.61  -457.976255    2      1      
iter:   8  15:18:11  -6.19  -4.64  -457.976579    2      1      
iter:   9  15:20:07  -6.66  -4.79  -457.976608    2      1      
iter:  10  15:22:03  -7.01  -5.11  -457.976835    2      1      
iter:  11  15:24:00  -7.73  -5.07  -457.976634    2      1      

Converged after 11 iterations.

Dipole moment: (-61.896663, -49.137999, -0.397968) |e|*Ang

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

Kinetic:       +779.564152
Potential:     -744.055865
External:        +0.000000
XC:            -512.743190
Entropy (-ST):   -0.320552
Local:          +19.418546
--------------------------
Free energy:   -458.136910
Extrapolated:  -457.976634

Fermi level: -6.80244

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11493    0.21287
  0   319     -7.11442    0.21282
  0   320     -6.78847    0.10336
  0   321     -6.74562    0.08037

  1   318     -7.13237    0.42862
  1   319     -7.11460    0.42568
  1   320     -6.76928    0.18571
  1   321     -6.59566    0.04989



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41616
  1 Sn   -0.00000    0.00623   -2.42822
  2 Sn   -0.00000    0.01020    1.44767
  3 O    -2.38634   -0.00169   -0.71233
  4 O     2.38634   -0.00169   -0.71233
  5 O     0.00000   -0.00773    0.01624
  6 O     0.00000   -0.00323    0.34349
  7 Sn   -0.00000    0.00570    0.70228
  8 Sn   -0.00000    0.01512    0.35319
  9 O    -0.91587    0.05532    0.03121
 10 O     0.91587    0.05532    0.03121
 11 O     0.00000   -0.00119   -0.36669
 12 O    -0.00000    0.00818   -0.00402
 13 Sn   -0.00000    0.00313    0.01555
 14 Sn    0.00000   -0.01985   -0.00975
 15 O    -0.01270    0.00092    0.00007
 16 O     0.01270    0.00092    0.00007
 17 O    -0.00000    0.03014    0.00438
 18 O    -0.00000    0.02606   -0.01225
 19 Sn    0.00000   -0.02350    0.03376
 20 Ir    0.00000   -0.26163    0.02830
 21 O     0.09231   -0.07722   -0.12285
 22 O    -0.09231   -0.07722   -0.12285
 23 O    -0.00000    0.02051   -0.02505
 24 O    -0.00000    0.00044    1.38016
 25 Sn    0.00000   -0.01730   -2.39000
 26 Sn    0.00000   -0.00240    1.39902
 27 O    -2.40871   -0.02104   -0.72969
 28 O     2.40871   -0.02104   -0.72969
 29 O    -0.00000    0.00408   -0.02144
 30 O    -0.00000    0.00664    0.40133
 31 Sn    0.00000   -0.02673    0.70578
 32 Sn    0.00000   -0.10565    0.11043
 33 O    -0.97366   -0.05470    0.02781
 34 O     0.97366   -0.05470    0.02781
 35 O     0.00000   -0.05769   -0.48019
 36 O    -0.00000    0.00445   -0.00252
 37 Sn    0.00000   -0.01739   -0.02543
 38 Sn   -0.00000    0.00780   -0.00740
 39 O    -0.00159    0.01547   -0.00629
 40 O     0.00159    0.01547   -0.00629
 41 O     0.00000    0.00049    0.04371
 42 O     0.00000   -0.01136   -0.00732
 43 Sn    0.00000   -0.00093    0.06355
 44 Sn   -0.00000    0.08523   -0.23528
 45 O    -0.07429   -0.07954    0.12153
 46 O     0.07429   -0.07954    0.12153
 47 O     0.00000   -0.02233   -0.04173
 48 O     0.00000   -0.00253    1.41996
 49 Sn   -0.00000    0.01103   -2.39640
 50 Sn    0.00000   -0.00770    1.43819
 51 O    -2.40828    0.02277   -0.72797
 52 O     2.40828    0.02277   -0.72797
 53 O    -0.00000    0.00291    0.03061
 54 O     0.00000   -0.00362    0.34961
 55 Sn   -0.00000    0.02173    0.71898
 56 Sn   -0.00000    0.07783    0.12950
 57 O    -0.98918   -0.01739    0.07319
 58 O     0.98918   -0.01739    0.07319
 59 O    -0.00000    0.03288   -0.40271
 60 O     0.00000   -0.02989   -0.00336
 61 Sn   -0.00000    0.02792   -0.00310
 62 Sn   -0.00000    0.00998    0.00567
 63 O     0.01111   -0.01625   -0.01387
 64 O    -0.01111   -0.01625   -0.01387
 65 O     0.00000   -0.03330   -0.00291
 66 O     0.00000   -0.01372   -0.01657
 67 Sn   -0.00000    0.03218    0.06468
 68 Sn   -0.00000    0.13198    0.05080
 69 O    -0.02798   -0.04798    0.03811
 70 O     0.02798   -0.04798    0.03811
 71 O     0.00000   -0.00575   -0.02694
 72 N     0.00000   -0.14655    0.07342
 73 N     0.00000   -0.00571    0.04409
 74 O    -0.00000    0.44653   -0.01791

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    2.892611   27.137054    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.846229   27.493286    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.507404   24.146343    ( 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  15:44:46  -3.00   +inf  -457.981335    3      1      
iter:   2  15:46:37  -3.94  -3.79  -457.971755    3      1      
iter:   3  15:48:33  -4.55  -3.81  -457.978061    3      1      
iter:   4  15:50:28  -4.19  -4.05  -457.975533    3      1      
iter:   5  15:52:18  -5.31  -4.35  -457.975819    2      1      
iter:   6  15:54:12  -5.62  -4.48  -457.975689    2      1      
iter:   7  15:56:06  -5.62  -4.65  -457.975698    2      1      
iter:   8  15:57:58  -6.04  -4.70  -457.975547    2      1      
iter:   9  15:59:53  -6.43  -4.90  -457.975853    2      1      
iter:  10  16:01:48  -7.30  -5.07  -457.975785    2      1      
iter:  11  16:03:37  -7.45  -5.16  -457.975926    2      1      

Converged after 11 iterations.

Dipole moment: (-61.896673, -49.141222, -0.397862) |e|*Ang

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

Kinetic:       +779.558014
Potential:     -744.052780
External:        +0.000000
XC:            -512.739478
Entropy (-ST):   -0.320417
Local:          +19.418526
--------------------------
Free energy:   -458.136135
Extrapolated:  -457.975926

Fermi level: -6.80221

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11498    0.21289
  0   319     -7.11446    0.21285
  0   320     -6.78861    0.10357
  0   321     -6.74507    0.08020

  1   318     -7.13241    0.42867
  1   319     -7.11465    0.42573
  1   320     -6.76885    0.18550
  1   321     -6.59556    0.04995



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41646
  1 Sn   -0.00000    0.00623   -2.42835
  2 Sn   -0.00000    0.01019    1.44774
  3 O    -2.38620   -0.00169   -0.71218
  4 O     2.38620   -0.00169   -0.71218
  5 O     0.00000   -0.00772    0.01625
  6 O     0.00000   -0.00322    0.34351
  7 Sn   -0.00000    0.00567    0.70236
  8 Sn   -0.00000    0.01507    0.35310
  9 O    -0.91587    0.05533    0.03121
 10 O     0.91587    0.05533    0.03121
 11 O     0.00000   -0.00113   -0.36673
 12 O    -0.00000    0.00814   -0.00402
 13 Sn   -0.00000    0.00276    0.01613
 14 Sn    0.00000   -0.02033   -0.00970
 15 O    -0.01262    0.00103   -0.00003
 16 O     0.01262    0.00103   -0.00003
 17 O    -0.00000    0.03086    0.00438
 18 O    -0.00000    0.02671   -0.01243
 19 Sn    0.00000   -0.02389    0.03455
 20 Ir    0.00000   -0.27165    0.02111
 21 O     0.09486   -0.07989   -0.12733
 22 O    -0.09486   -0.07989   -0.12733
 23 O    -0.00000    0.02102   -0.02460
 24 O    -0.00000    0.00044    1.38046
 25 Sn    0.00000   -0.01731   -2.39014
 26 Sn    0.00000   -0.00240    1.39909
 27 O    -2.40857   -0.02104   -0.72954
 28 O     2.40857   -0.02104   -0.72954
 29 O    -0.00000    0.00407   -0.02143
 30 O    -0.00000    0.00663    0.40135
 31 Sn    0.00000   -0.02675    0.70576
 32 Sn    0.00000   -0.10562    0.11033
 33 O    -0.97368   -0.05469    0.02781
 34 O     0.97368   -0.05469    0.02781
 35 O     0.00000   -0.05773   -0.48022
 36 O    -0.00000    0.00440   -0.00239
 37 Sn    0.00000   -0.01749   -0.02595
 38 Sn   -0.00000    0.00806   -0.00755
 39 O    -0.00157    0.01555   -0.00623
 40 O     0.00157    0.01555   -0.00623
 41 O     0.00000    0.00001    0.04438
 42 O     0.00000   -0.01161   -0.00722
 43 Sn    0.00000   -0.00135    0.06397
 44 Sn   -0.00000    0.08784   -0.23535
 45 O    -0.07599   -0.08166    0.12427
 46 O     0.07599   -0.08166    0.12427
 47 O     0.00000   -0.02271   -0.04132
 48 O     0.00000   -0.00252    1.42025
 49 Sn   -0.00000    0.01104   -2.39655
 50 Sn    0.00000   -0.00770    1.43827
 51 O    -2.40815    0.02277   -0.72782
 52 O     2.40815    0.02277   -0.72782
 53 O    -0.00000    0.00290    0.03062
 54 O     0.00000   -0.00362    0.34961
 55 Sn   -0.00000    0.02178    0.71899
 56 Sn   -0.00000    0.07785    0.12955
 57 O    -0.98920   -0.01742    0.07318
 58 O     0.98920   -0.01742    0.07318
 59 O    -0.00000    0.03284   -0.40276
 60 O     0.00000   -0.02994   -0.00358
 61 Sn   -0.00000    0.02858   -0.00306
 62 Sn   -0.00000    0.01020    0.00598
 63 O     0.01112   -0.01646   -0.01388
 64 O    -0.01112   -0.01646   -0.01388
 65 O     0.00000   -0.03374   -0.00372
 66 O     0.00000   -0.01405   -0.01691
 67 Sn   -0.00000    0.03312    0.06514
 68 Sn   -0.00000    0.13492    0.05239
 69 O    -0.02798   -0.04844    0.03825
 70 O     0.02798   -0.04844    0.03825
 71 O     0.00000   -0.00592   -0.02664
 72 N     0.00000   -0.08077    0.11354
 73 N    -0.00000    0.12438    0.05576
 74 O    -0.00000    0.45227   -0.00361

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    2.876637   27.139983    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.830081   27.495114    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.504118   24.146114    ( 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  16:24:38  -2.98   +inf  -457.975106    2      1      
iter:   2  16:26:33  -3.93  -3.87  -457.971011    3      1      
iter:   3  16:28:26  -4.53  -3.93  -457.976307    3      1      
iter:   4  16:30:21  -4.21  -3.94  -457.972660    3      1      
iter:   5  16:32:16  -5.37  -4.29  -457.972507    2      1      
iter:   6  16:34:11  -5.47  -4.46  -457.972511    2      1      
iter:   7  16:36:08  -5.57  -4.60  -457.972104    2      1      
iter:   8  16:38:04  -6.02  -4.64  -457.972147    2      1      
iter:   9  16:40:07  -6.67  -4.84  -457.972262    2      1      
iter:  10  16:42:01  -6.85  -4.99  -457.972451    2      1      
iter:  11  16:43:50  -7.49  -5.15  -457.972362    2      1      

Converged after 11 iterations.

Dipole moment: (-61.896660, -49.144605, -0.397836) |e|*Ang

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

Kinetic:       +779.596139
Potential:     -744.082765
External:        +0.000000
XC:            -512.746369
Entropy (-ST):   -0.320688
Local:          +19.420978
--------------------------
Free energy:   -458.132706
Extrapolated:  -457.972362

Fermi level: -6.80229

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11473    0.21286
  0   319     -7.11422    0.21282
  0   320     -6.78873    0.10359
  0   321     -6.74499    0.08012

  1   318     -7.13218    0.42862
  1   319     -7.11440    0.42567
  1   320     -6.76892    0.18547
  1   321     -6.59590    0.05007



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41603
  1 Sn   -0.00000    0.00623   -2.42835
  2 Sn   -0.00000    0.01019    1.44765
  3 O    -2.38616   -0.00169   -0.71223
  4 O     2.38616   -0.00169   -0.71223
  5 O     0.00000   -0.00772    0.01630
  6 O     0.00000   -0.00321    0.34350
  7 Sn   -0.00000    0.00564    0.70233
  8 Sn   -0.00000    0.01504    0.35314
  9 O    -0.91583    0.05536    0.03110
 10 O     0.91583    0.05536    0.03110
 11 O     0.00000   -0.00106   -0.36682
 12 O    -0.00000    0.00811   -0.00393
 13 Sn   -0.00000    0.00225    0.01637
 14 Sn    0.00000   -0.02068   -0.00965
 15 O    -0.01259    0.00107   -0.00024
 16 O     0.01259    0.00107   -0.00024
 17 O    -0.00000    0.03160    0.00412
 18 O    -0.00000    0.02747   -0.01242
 19 Sn    0.00000   -0.02424    0.03375
 20 Ir    0.00000   -0.27779    0.02155
 21 O     0.09841   -0.08351   -0.13118
 22 O    -0.09841   -0.08351   -0.13118
 23 O    -0.00000    0.02182   -0.02478
 24 O    -0.00000    0.00044    1.38002
 25 Sn    0.00000   -0.01730   -2.39015
 26 Sn    0.00000   -0.00240    1.39899
 27 O    -2.40854   -0.02104   -0.72959
 28 O     2.40854   -0.02104   -0.72959
 29 O    -0.00000    0.00407   -0.02138
 30 O    -0.00000    0.00662    0.40135
 31 Sn    0.00000   -0.02677    0.70569
 32 Sn    0.00000   -0.10558    0.11035
 33 O    -0.97366   -0.05469    0.02773
 34 O     0.97366   -0.05469    0.02773
 35 O     0.00000   -0.05776   -0.48023
 36 O    -0.00000    0.00435   -0.00232
 37 Sn    0.00000   -0.01730   -0.02644
 38 Sn   -0.00000    0.00831   -0.00783
 39 O    -0.00151    0.01565   -0.00618
 40 O     0.00151    0.01565   -0.00618
 41 O     0.00000   -0.00039    0.04499
 42 O     0.00000   -0.01188   -0.00706
 43 Sn    0.00000   -0.00170    0.06341
 44 Sn   -0.00000    0.09004   -0.23612
 45 O    -0.07787   -0.08327    0.12762
 46 O     0.07787   -0.08327    0.12762
 47 O     0.00000   -0.02294   -0.04173
 48 O     0.00000   -0.00254    1.41982
 49 Sn   -0.00000    0.01104   -2.39654
 50 Sn    0.00000   -0.00770    1.43818
 51 O    -2.40811    0.02277   -0.72787
 52 O     2.40811    0.02277   -0.72787
 53 O    -0.00000    0.00291    0.03067
 54 O     0.00000   -0.00362    0.34959
 55 Sn   -0.00000    0.02183    0.71897
 56 Sn   -0.00000    0.07784    0.12973
 57 O    -0.98915   -0.01745    0.07309
 58 O     0.98915   -0.01745    0.07309
 59 O    -0.00000    0.03280   -0.40286
 60 O     0.00000   -0.03000   -0.00382
 61 Sn   -0.00000    0.02918   -0.00291
 62 Sn   -0.00000    0.01032    0.00632
 63 O     0.01117   -0.01663   -0.01387
 64 O    -0.01117   -0.01663   -0.01387
 65 O     0.00000   -0.03428   -0.00441
 66 O     0.00000   -0.01449   -0.01693
 67 Sn   -0.00000    0.03389    0.06460
 68 Sn   -0.00000    0.13755    0.05219
 69 O    -0.02806   -0.04916    0.03845
 70 O     0.02806   -0.04916    0.03845
 71 O     0.00000   -0.00648   -0.02663
 72 N     0.00000   -0.02091    0.08073
 73 N    -0.00000    0.09858    0.01869
 74 O    -0.00000    0.45751   -0.00176

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    2.860475   27.141717    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.813679   27.496108    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.502026   24.145913    ( 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  17:06:51  -2.99   +inf  -457.979011    3      1      
iter:   2  17:08:40  -3.93  -3.74  -457.967448    3      1      
iter:   3  17:10:28  -4.55  -3.75  -457.974388    3      1      
iter:   4  17:12:16  -4.16  -4.06  -457.971818    3      1      
iter:   5  17:14:03  -5.32  -4.30  -457.972363    2      1      
iter:   6  17:15:51  -5.60  -4.49  -457.972081    2      1      
iter:   7  17:17:39  -5.61  -4.62  -457.972161    2      1      
iter:   8  17:19:27  -6.10  -4.66  -457.972190    2      1      
iter:   9  17:21:16  -6.45  -4.88  -457.972408    2      1      
iter:  10  17:23:04  -7.34  -5.06  -457.972364    2      1      
iter:  11  17:24:52  -7.35  -5.13  -457.972575    2      1      
iter:  12  17:26:39  -7.98  -5.18  -457.972412    2      1      

Converged after 12 iterations.

Dipole moment: (-61.896677, -49.147687, -0.397817) |e|*Ang

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

Kinetic:       +779.608199
Potential:     -744.091998
External:        +0.000000
XC:            -512.747913
Entropy (-ST):   -0.320660
Local:          +19.419629
--------------------------
Free energy:   -458.132742
Extrapolated:  -457.972412

Fermi level: -6.80243

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11493    0.21287
  0   319     -7.11442    0.21282
  0   320     -6.78887    0.10359
  0   321     -6.74495    0.08003

  1   318     -7.13236    0.42862
  1   319     -7.11460    0.42568
  1   320     -6.76897    0.18539
  1   321     -6.59617    0.05013



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41637
  1 Sn   -0.00000    0.00622   -2.42851
  2 Sn   -0.00000    0.01019    1.44730
  3 O    -2.38650   -0.00169   -0.71249
  4 O     2.38650   -0.00169   -0.71249
  5 O     0.00000   -0.00771    0.01616
  6 O     0.00000   -0.00321    0.34350
  7 Sn   -0.00000    0.00563    0.70232
  8 Sn   -0.00000    0.01500    0.35294
  9 O    -0.91586    0.05537    0.03120
 10 O     0.91586    0.05537    0.03120
 11 O     0.00000   -0.00102   -0.36668
 12 O    -0.00000    0.00809   -0.00373
 13 Sn   -0.00000    0.00202    0.01665
 14 Sn    0.00000   -0.02102   -0.00959
 15 O    -0.01257    0.00121   -0.00019
 16 O     0.01257    0.00121   -0.00019
 17 O    -0.00000    0.03206    0.00464
 18 O    -0.00000    0.02783   -0.01234
 19 Sn    0.00000   -0.02434    0.03452
 20 Ir    0.00000   -0.28429    0.01841
 21 O     0.09970   -0.08471   -0.13376
 22 O    -0.09970   -0.08471   -0.13376
 23 O    -0.00000    0.02196   -0.02473
 24 O    -0.00000    0.00044    1.38037
 25 Sn    0.00000   -0.01730   -2.39031
 26 Sn    0.00000   -0.00240    1.39864
 27 O    -2.40887   -0.02104   -0.72984
 28 O     2.40887   -0.02104   -0.72984
 29 O    -0.00000    0.00407   -0.02152
 30 O    -0.00000    0.00662    0.40136
 31 Sn    0.00000   -0.02678    0.70561
 32 Sn    0.00000   -0.10557    0.11019
 33 O    -0.97370   -0.05468    0.02784
 34 O     0.97370   -0.05468    0.02784
 35 O     0.00000   -0.05781   -0.48012
 36 O    -0.00000    0.00429   -0.00207
 37 Sn    0.00000   -0.01735   -0.02699
 38 Sn   -0.00000    0.00847   -0.00785
 39 O    -0.00156    0.01566   -0.00609
 40 O     0.00156    0.01566   -0.00609
 41 O     0.00000   -0.00070    0.04543
 42 O     0.00000   -0.01207   -0.00666
 43 Sn    0.00000   -0.00198    0.06383
 44 Sn   -0.00000    0.09155   -0.23619
 45 O    -0.07869   -0.08462    0.12895
 46 O     0.07869   -0.08462    0.12895
 47 O     0.00000   -0.02313   -0.04161
 48 O     0.00000   -0.00252    1.42016
 49 Sn   -0.00000    0.01104   -2.39671
 50 Sn    0.00000   -0.00770    1.43784
 51 O    -2.40845    0.02277   -0.72813
 52 O     2.40845    0.02277   -0.72813
 53 O    -0.00000    0.00291    0.03053
 54 O     0.00000   -0.00362    0.34959
 55 Sn   -0.00000    0.02185    0.71889
 56 Sn   -0.00000    0.07787    0.12964
 57 O    -0.98919   -0.01747    0.07318
 58 O     0.98919   -0.01747    0.07318
 59 O    -0.00000    0.03279   -0.40276
 60 O     0.00000   -0.03000   -0.00380
 61 Sn   -0.00000    0.02956   -0.00313
 62 Sn   -0.00000    0.01050    0.00643
 63 O     0.01111   -0.01679   -0.01388
 64 O    -0.01111   -0.01679   -0.01388
 65 O     0.00000   -0.03448   -0.00479
 66 O     0.00000   -0.01461   -0.01706
 67 Sn   -0.00000    0.03434    0.06502
 68 Sn   -0.00000    0.13924    0.05334
 69 O    -0.02794   -0.04938    0.03841
 70 O     0.02794   -0.04938    0.03841
 71 O     0.00000   -0.00648   -0.02659
 72 N     0.00000   -0.14374    0.07912
 73 N     0.00000   -0.00420    0.04110
 74 O    -0.00000    0.45450    0.00389

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    2.843470   27.143807    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.796419   27.497856    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.501208   24.145722    ( 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  17:47:01  -2.94   +inf  -457.978895    3      1      
iter:   2  17:48:50  -3.89  -3.72  -457.967393    3      1      
iter:   3  17:50:38  -4.53  -3.74  -457.974471    3      1      
iter:   4  17:52:25  -4.12  -4.02  -457.971875    3      1      
iter:   5  17:54:12  -5.31  -4.27  -457.972362    2      1      
iter:   6  17:56:00  -5.51  -4.46  -457.971973    2      1      
iter:   7  17:57:47  -5.51  -4.57  -457.971916    2      1      
iter:   8  17:59:36  -5.95  -4.61  -457.971993    2      1      
iter:   9  18:01:26  -6.49  -4.85  -457.972208    2      1      
iter:  10  18:03:15  -7.17  -4.99  -457.972157    2      1      
iter:  11  18:05:03  -7.28  -5.11  -457.972458    2      1      
iter:  12  18:06:51  -7.69  -5.14  -457.972218    2      1      

Converged after 12 iterations.

Dipole moment: (-61.896675, -49.151090, -0.397889) |e|*Ang

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

Kinetic:       +779.599678
Potential:     -744.082395
External:        +0.000000
XC:            -512.746586
Entropy (-ST):   -0.320748
Local:          +19.417459
--------------------------
Free energy:   -458.132592
Extrapolated:  -457.972218

Fermi level: -6.80253

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11493    0.21286
  0   319     -7.11442    0.21281
  0   320     -6.78900    0.10361
  0   321     -6.74501    0.08001

  1   318     -7.13237    0.42861
  1   319     -7.11460    0.42566
  1   320     -6.76908    0.18539
  1   321     -6.59634    0.05016



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41618
  1 Sn   -0.00000    0.00622   -2.42853
  2 Sn   -0.00000    0.01019    1.44726
  3 O    -2.38641   -0.00169   -0.71242
  4 O     2.38641   -0.00169   -0.71242
  5 O     0.00000   -0.00771    0.01623
  6 O     0.00000   -0.00321    0.34352
  7 Sn   -0.00000    0.00563    0.70234
  8 Sn   -0.00000    0.01500    0.35299
  9 O    -0.91584    0.05538    0.03119
 10 O     0.91584    0.05538    0.03119
 11 O     0.00000   -0.00101   -0.36672
 12 O    -0.00000    0.00807   -0.00375
 13 Sn   -0.00000    0.00200    0.01673
 14 Sn    0.00000   -0.02107   -0.00959
 15 O    -0.01256    0.00121   -0.00022
 16 O     0.01256    0.00121   -0.00022
 17 O    -0.00000    0.03220    0.00488
 18 O    -0.00000    0.02796   -0.01239
 19 Sn    0.00000   -0.02440    0.03437
 20 Ir    0.00000   -0.28555    0.01137
 21 O     0.10054   -0.08555   -0.13487
 22 O    -0.10054   -0.08555   -0.13487
 23 O    -0.00000    0.02207   -0.02452
 24 O    -0.00000    0.00044    1.38018
 25 Sn    0.00000   -0.01731   -2.39033
 26 Sn    0.00000   -0.00240    1.39860
 27 O    -2.40879   -0.02104   -0.72978
 28 O     2.40879   -0.02104   -0.72978
 29 O    -0.00000    0.00407   -0.02145
 30 O    -0.00000    0.00662    0.40139
 31 Sn    0.00000   -0.02678    0.70564
 32 Sn    0.00000   -0.10556    0.11022
 33 O    -0.97370   -0.05468    0.02784
 34 O     0.97370   -0.05468    0.02784
 35 O     0.00000   -0.05781   -0.48014
 36 O    -0.00000    0.00429   -0.00210
 37 Sn    0.00000   -0.01739   -0.02700
 38 Sn   -0.00000    0.00851   -0.00799
 39 O    -0.00154    0.01565   -0.00611
 40 O     0.00154    0.01565   -0.00611
 41 O     0.00000   -0.00079    0.04555
 42 O     0.00000   -0.01211   -0.00694
 43 Sn    0.00000   -0.00209    0.06388
 44 Sn   -0.00000    0.09205   -0.23632
 45 O    -0.07912   -0.08502    0.12980
 46 O     0.07912   -0.08502    0.12980
 47 O     0.00000   -0.02318   -0.04152
 48 O     0.00000   -0.00253    1.41998
 49 Sn   -0.00000    0.01104   -2.39672
 50 Sn    0.00000   -0.00770    1.43780
 51 O    -2.40836    0.02277   -0.72806
 52 O     2.40836    0.02277   -0.72806
 53 O    -0.00000    0.00291    0.03059
 54 O     0.00000   -0.00362    0.34961
 55 Sn   -0.00000    0.02186    0.71892
 56 Sn   -0.00000    0.07787    0.12971
 57 O    -0.98918   -0.01748    0.07318
 58 O     0.98918   -0.01748    0.07318
 59 O    -0.00000    0.03278   -0.40280
 60 O     0.00000   -0.03001   -0.00388
 61 Sn   -0.00000    0.02968   -0.00308
 62 Sn   -0.00000    0.01053    0.00649
 63 O     0.01113   -0.01679   -0.01391
 64 O    -0.01113   -0.01679   -0.01391
 65 O     0.00000   -0.03458   -0.00498
 66 O     0.00000   -0.01471   -0.01713
 67 Sn   -0.00000    0.03454    0.06507
 68 Sn   -0.00000    0.13986    0.05331
 69 O    -0.02797   -0.04951    0.03847
 70 O     0.02797   -0.04951    0.03847
 71 O     0.00000   -0.00654   -0.02636
 72 N     0.00000   -0.05861    0.07734
 73 N    -0.00000    0.14671    0.02833
 74 O    -0.00000    0.45338    0.01096

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    2.824646   27.144516    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.778094   27.498487    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.503128   24.145884    ( 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  18:26:59  -2.88   +inf  -457.982792    3      1      
iter:   2  18:28:48  -3.82  -3.55  -457.962429    3      1      
iter:   3  18:30:35  -4.46  -3.55  -457.973385    3      1      
iter:   4  18:32:24  -4.15  -3.96  -457.969103    3      1      
iter:   5  18:34:11  -4.99  -4.08  -457.971553    3      1      
iter:   6  18:35:58  -5.06  -4.38  -457.970344    2      1      
iter:   7  18:37:47  -5.37  -4.45  -457.970025    3      1      
iter:   8  18:39:36  -5.97  -4.44  -457.970667    3      1      
iter:   9  18:41:23  -6.64  -4.65  -457.970847    2      1      
iter:  10  18:43:11  -6.84  -4.75  -457.971106    2      1      
iter:  11  18:44:59  -7.14  -5.02  -457.971179    2      1      
iter:  12  18:46:43  -7.24  -5.08  -457.971086    2      1      
iter:  13  18:48:28  -7.39  -5.32  -457.971157    2      1      
iter:  14  18:50:12  -8.08  -5.39  -457.971091    2      1      

Converged after 14 iterations.

Dipole moment: (-61.896696, -49.153920, -0.398496) |e|*Ang

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

Kinetic:       +779.657650
Potential:     -744.124220
External:        +0.000000
XC:            -512.762456
Entropy (-ST):   -0.320639
Local:          +19.418255
--------------------------
Free energy:   -458.131411
Extrapolated:  -457.971091

Fermi level: -6.80295

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11548    0.21287
  0   319     -7.11497    0.21283
  0   320     -6.78949    0.10365
  0   321     -6.74554    0.08006

  1   318     -7.13292    0.42863
  1   319     -7.11515    0.42568
  1   320     -6.76951    0.18541
  1   321     -6.59661    0.05009



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41612
  1 Sn   -0.00000    0.00622   -2.42896
  2 Sn   -0.00000    0.01019    1.44675
  3 O    -2.38631   -0.00169   -0.71226
  4 O     2.38631   -0.00169   -0.71226
  5 O     0.00000   -0.00772    0.01645
  6 O     0.00000   -0.00321    0.34366
  7 Sn   -0.00000    0.00564    0.70230
  8 Sn   -0.00000    0.01502    0.35310
  9 O    -0.91583    0.05536    0.03119
 10 O     0.91583    0.05536    0.03119
 11 O     0.00000   -0.00105   -0.36673
 12 O    -0.00000    0.00807   -0.00395
 13 Sn   -0.00000    0.00221    0.01655
 14 Sn    0.00000   -0.02088   -0.00972
 15 O    -0.01254    0.00114   -0.00026
 16 O     0.01254    0.00114   -0.00026
 17 O    -0.00000    0.03167    0.00411
 18 O    -0.00000    0.02741   -0.01282
 19 Sn    0.00000   -0.02421    0.03596
 20 Ir    0.00000   -0.28217    0.01641
 21 O     0.09864   -0.08360   -0.13204
 22 O    -0.09864   -0.08360   -0.13204
 23 O    -0.00000    0.02124   -0.02370
 24 O    -0.00000    0.00044    1.38012
 25 Sn    0.00000   -0.01730   -2.39076
 26 Sn    0.00000   -0.00240    1.39809
 27 O    -2.40869   -0.02104   -0.72961
 28 O     2.40869   -0.02104   -0.72961
 29 O    -0.00000    0.00407   -0.02124
 30 O    -0.00000    0.00663    0.40151
 31 Sn    0.00000   -0.02677    0.70563
 32 Sn    0.00000   -0.10559    0.11033
 33 O    -0.97367   -0.05469    0.02782
 34 O     0.97367   -0.05469    0.02782
 35 O     0.00000   -0.05778   -0.48016
 36 O    -0.00000    0.00434   -0.00232
 37 Sn    0.00000   -0.01740   -0.02671
 38 Sn   -0.00000    0.00838   -0.00795
 39 O    -0.00150    0.01558   -0.00635
 40 O     0.00150    0.01558   -0.00635
 41 O     0.00000   -0.00051    0.04478
 42 O     0.00000   -0.01191   -0.00759
 43 Sn    0.00000   -0.00184    0.06561
 44 Sn   -0.00000    0.09045   -0.23415
 45 O    -0.07803   -0.08402    0.12850
 46 O     0.07803   -0.08402    0.12850
 47 O     0.00000   -0.02290   -0.04110
 48 O     0.00000   -0.00253    1.41991
 49 Sn   -0.00000    0.01104   -2.39716
 50 Sn    0.00000   -0.00770    1.43728
 51 O    -2.40826    0.02277   -0.72790
 52 O     2.40826    0.02277   -0.72790
 53 O    -0.00000    0.00291    0.03082
 54 O     0.00000   -0.00362    0.34975
 55 Sn   -0.00000    0.02183    0.71889
 56 Sn   -0.00000    0.07787    0.12972
 57 O    -0.98916   -0.01745    0.07317
 58 O     0.98916   -0.01745    0.07317
 59 O    -0.00000    0.03281   -0.40278
 60 O     0.00000   -0.03000   -0.00389
 61 Sn   -0.00000    0.02929   -0.00308
 62 Sn   -0.00000    0.01044    0.00627
 63 O     0.01116   -0.01663   -0.01407
 64 O    -0.01116   -0.01663   -0.01407
 65 O     0.00000   -0.03422   -0.00486
 66 O     0.00000   -0.01439   -0.01727
 67 Sn   -0.00000    0.03410    0.06628
 68 Sn   -0.00000    0.13842    0.05512
 69 O    -0.02807   -0.04891    0.03873
 70 O     0.02807   -0.04891    0.03873
 71 O     0.00000   -0.00605   -0.02576
 72 N     0.00000   -0.02240    0.04781
 73 N     0.00000   -0.03088    0.01241
 74 O    -0.00000    0.45162    0.00659

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    2.804944   27.145192    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.760805   27.498404    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.507708   24.146700    ( 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  19:09:12  -2.85   +inf  -457.991470    3      1      
iter:   2  19:11:02  -3.79  -3.40  -457.962381    3      1      
iter:   3  19:12:50  -4.44  -3.41  -457.976401    3      1      
iter:   4  19:14:37  -4.33  -3.83  -457.971554    3      1      
iter:   5  19:16:24  -4.60  -3.94  -457.975645    3      1      
iter:   6  19:18:13  -5.11  -4.18  -457.973173    3      1      
iter:   7  19:20:00  -5.29  -4.36  -457.972062    3      1      
iter:   8  19:21:49  -5.75  -4.23  -457.973315    3      1      
iter:   9  19:23:38  -6.24  -4.45  -457.973533    3      1      
iter:  10  19:25:27  -6.49  -4.54  -457.974521    3      1      
iter:  11  19:27:17  -6.99  -4.66  -457.973986    1      1      
iter:  12  19:29:06  -7.33  -4.81  -457.973980    2      1      
iter:  13  19:30:53  -7.34  -4.87  -457.973715    2      1      
iter:  14  19:32:40  -7.01  -4.95  -457.974011    2      1      
iter:  15  19:34:24  -7.57  -5.27  -457.974045    2      1      

Converged after 15 iterations.

Dipole moment: (-61.896689, -49.156085, -0.398658) |e|*Ang

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

Kinetic:       +780.007455
Potential:     -744.399543
External:        +0.000000
XC:            -512.838295
Entropy (-ST):   -0.320441
Local:          +19.416559
--------------------------
Free energy:   -458.134265
Extrapolated:  -457.974045

Fermi level: -6.80279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11557    0.21289
  0   319     -7.11506    0.21285
  0   320     -6.78925    0.10360
  0   321     -6.74567    0.08021

  1   318     -7.13301    0.42867
  1   319     -7.11524    0.42573
  1   320     -6.76943    0.18550
  1   321     -6.59613    0.04995



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41574
  1 Sn   -0.00000    0.00623   -2.42897
  2 Sn   -0.00000    0.01019    1.44684
  3 O    -2.38602   -0.00169   -0.71234
  4 O     2.38602   -0.00169   -0.71234
  5 O     0.00000   -0.00773    0.01640
  6 O     0.00000   -0.00322    0.34363
  7 Sn   -0.00000    0.00568    0.70245
  8 Sn   -0.00000    0.01507    0.35333
  9 O    -0.91583    0.05532    0.03118
 10 O     0.91583    0.05532    0.03118
 11 O     0.00000   -0.00115   -0.36679
 12 O    -0.00000    0.00808   -0.00420
 13 Sn   -0.00000    0.00273    0.01619
 14 Sn    0.00000   -0.02029   -0.00967
 15 O    -0.01258    0.00099   -0.00007
 16 O     0.01258    0.00099   -0.00007
 17 O    -0.00000    0.03061    0.00416
 18 O    -0.00000    0.02640   -0.01279
 19 Sn    0.00000   -0.02376    0.03645
 20 Ir    0.00000   -0.27441    0.03854
 21 O     0.09414   -0.07894   -0.12581
 22 O    -0.09414   -0.07894   -0.12581
 23 O    -0.00000    0.02020   -0.02240
 24 O    -0.00000    0.00044    1.37973
 25 Sn    0.00000   -0.01730   -2.39076
 26 Sn    0.00000   -0.00240    1.39820
 27 O    -2.40840   -0.02104   -0.72970
 28 O     2.40840   -0.02104   -0.72970
 29 O    -0.00000    0.00408   -0.02128
 30 O    -0.00000    0.00664    0.40147
 31 Sn    0.00000   -0.02674    0.70586
 32 Sn    0.00000   -0.10564    0.11064
 33 O    -0.97364   -0.05470    0.02778
 34 O     0.97364   -0.05470    0.02778
 35 O     0.00000   -0.05771   -0.48027
 36 O    -0.00000    0.00442   -0.00268
 37 Sn    0.00000   -0.01739   -0.02571
 38 Sn   -0.00000    0.00808   -0.00758
 39 O    -0.00153    0.01546   -0.00648
 40 O     0.00153    0.01546   -0.00648
 41 O     0.00000    0.00012    0.04373
 42 O     0.00000   -0.01149   -0.00798
 43 Sn    0.00000   -0.00117    0.06604
 44 Sn   -0.00000    0.08671   -0.23244
 45 O    -0.07528   -0.08104    0.12553
 46 O     0.07528   -0.08104    0.12553
 47 O     0.00000   -0.02248   -0.04004
 48 O     0.00000   -0.00252    1.41953
 49 Sn   -0.00000    0.01104   -2.39716
 50 Sn    0.00000   -0.00770    1.43737
 51 O    -2.40797    0.02277   -0.72798
 52 O     2.40797    0.02277   -0.72798
 53 O    -0.00000    0.00291    0.03077
 54 O     0.00000   -0.00362    0.34974
 55 Sn   -0.00000    0.02176    0.71905
 56 Sn   -0.00000    0.07786    0.12980
 57 O    -0.98915   -0.01740    0.07314
 58 O     0.98915   -0.01740    0.07314
 59 O    -0.00000    0.03285   -0.40281
 60 O     0.00000   -0.02993   -0.00377
 61 Sn   -0.00000    0.02837   -0.00288
 62 Sn   -0.00000    0.01014    0.00595
 63 O     0.01116   -0.01632   -0.01405
 64 O    -0.01116   -0.01632   -0.01405
 65 O     0.00000   -0.03358   -0.00420
 66 O     0.00000   -0.01388   -0.01699
 67 Sn   -0.00000    0.03294    0.06688
 68 Sn   -0.00000    0.13503    0.05609
 69 O    -0.02820   -0.04810    0.03965
 70 O     0.02820   -0.04810    0.03965
 71 O     0.00000   -0.00542   -0.02473
 72 N    -0.00000    0.32933   -0.08265
 73 N     0.00000   -0.36879    0.14310
 74 O    -0.00000    0.44185   -0.02330

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    2.784906   27.143679    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.737790   27.497275    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.517944   24.146231    ( 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  19:53:44  -2.69   +inf  -457.977742    3      1      
iter:   2  19:55:35  -3.65  -3.68  -457.983690    3      1      
iter:   3  19:57:24  -4.29  -3.73  -457.976489    3      1      
iter:   4  19:59:14  -3.97  -3.81  -457.978013    3      1      
iter:   5  20:01:03  -5.16  -4.09  -457.977882    3      1      
iter:   6  20:02:52  -5.09  -4.24  -457.978069    3      1      
iter:   7  20:04:40  -5.14  -4.35  -457.978294    3      1      
iter:   8  20:06:29  -5.68  -4.42  -457.978132    3      1      
iter:   9  20:08:16  -6.23  -4.57  -457.977305    3      1      
iter:  10  20:10:02  -6.57  -4.61  -457.977991    2      1      
iter:  11  20:11:49  -6.78  -4.70  -457.977465    2      1      
iter:  12  20:13:35  -6.87  -4.89  -457.977757    2      1      
iter:  13  20:15:22  -6.97  -5.10  -457.977634    2      1      
iter:  14  20:17:07  -7.55  -5.17  -457.977712    2      1      

Converged after 14 iterations.

Dipole moment: (-61.896636, -49.159808, -0.397833) |e|*Ang

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

Kinetic:       +779.651928
Potential:     -744.122116
External:        +0.000000
XC:            -512.762062
Entropy (-ST):   -0.320425
Local:          +19.414751
--------------------------
Free energy:   -458.137924
Extrapolated:  -457.977712

Fermi level: -6.80225

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11472    0.21287
  0   319     -7.11420    0.21282
  0   320     -6.78821    0.10332
  0   321     -6.74588    0.08060

  1   318     -7.13217    0.42862
  1   319     -7.11437    0.42567
  1   320     -6.76929    0.18593
  1   321     -6.59506    0.04972



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41689
  1 Sn   -0.00000    0.00624   -2.42815
  2 Sn   -0.00000    0.01020    1.44844
  3 O    -2.38608   -0.00169   -0.71130
  4 O     2.38608   -0.00169   -0.71130
  5 O     0.00000   -0.00775    0.01682
  6 O     0.00000   -0.00324    0.34388
  7 Sn   -0.00000    0.00576    0.70201
  8 Sn   -0.00000    0.01519    0.35325
  9 O    -0.91581    0.05523    0.03135
 10 O     0.91581    0.05523    0.03135
 11 O     0.00000   -0.00137   -0.36661
 12 O    -0.00000    0.00813   -0.00459
 13 Sn   -0.00000    0.00450    0.01440
 14 Sn    0.00000   -0.01908   -0.01048
 15 O    -0.01274    0.00058    0.00027
 16 O     0.01274    0.00058    0.00027
 17 O    -0.00000    0.02832    0.00223
 18 O    -0.00000    0.02413   -0.01288
 19 Sn    0.00000   -0.02264    0.03369
 20 Ir    0.00000   -0.25045   -0.01119
 21 O     0.08506   -0.07019   -0.11518
 22 O    -0.08506   -0.07019   -0.11518
 23 O    -0.00000    0.01749   -0.02564
 24 O    -0.00000    0.00044    1.38089
 25 Sn    0.00000   -0.01730   -2.38993
 26 Sn    0.00000   -0.00241    1.39979
 27 O    -2.40845   -0.02104   -0.72867
 28 O     2.40845   -0.02104   -0.72867
 29 O    -0.00000    0.00409   -0.02085
 30 O    -0.00000    0.00666    0.40169
 31 Sn    0.00000   -0.02669    0.70560
 32 Sn    0.00000   -0.10572    0.11034
 33 O    -0.97356   -0.05470    0.02788
 34 O     0.97356   -0.05470    0.02788
 35 O     0.00000   -0.05757   -0.48015
 36 O    -0.00000    0.00464   -0.00280
 37 Sn    0.00000   -0.01802   -0.02470
 38 Sn   -0.00000    0.00724   -0.00749
 39 O    -0.00167    0.01535   -0.00682
 40 O     0.00167    0.01535   -0.00682
 41 O     0.00000    0.00173    0.04244
 42 O     0.00000   -0.01042   -0.00889
 43 Sn    0.00000   -0.00009    0.06326
 44 Sn   -0.00000    0.08018   -0.23763
 45 O    -0.06926   -0.07459    0.11411
 46 O     0.06926   -0.07459    0.11411
 47 O     0.00000   -0.02092   -0.04303
 48 O     0.00000   -0.00254    1.42069
 49 Sn   -0.00000    0.01102   -2.39634
 50 Sn    0.00000   -0.00771    1.43894
 51 O    -2.40803    0.02278   -0.72694
 52 O     2.40803    0.02278   -0.72694
 53 O    -0.00000    0.00291    0.03122
 54 O     0.00000   -0.00362    0.35003
 55 Sn   -0.00000    0.02162    0.71878
 56 Sn   -0.00000    0.07782    0.12904
 57 O    -0.98915   -0.01731    0.07334
 58 O     0.98915   -0.01731    0.07334
 59 O    -0.00000    0.03294   -0.40252
 60 O     0.00000   -0.02986   -0.00289
 61 Sn   -0.00000    0.02648   -0.00348
 62 Sn   -0.00000    0.00973    0.00443
 63 O     0.01123   -0.01571   -0.01400
 64 O    -0.01123   -0.01571   -0.01400
 65 O     0.00000   -0.03233   -0.00149
 66 O     0.00000   -0.01284   -0.01681
 67 Sn   -0.00000    0.03057    0.06335
 68 Sn   -0.00000    0.12623    0.04877
 69 O    -0.02806   -0.04600    0.03673
 70 O     0.02806   -0.04600    0.03673
 71 O     0.00000   -0.00419   -0.02798
 72 N     0.00000   -0.06685    0.08701
 73 N    -0.00000    0.04911   -0.01347
 74 O    -0.00000    0.39399    0.01979

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    2.760958   27.140406    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.713515   27.494837    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.533014   24.146541    ( 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  20:38:15  -2.58   +inf  -457.996482    3      1      
iter:   2  20:40:05  -3.54  -3.51  -457.974349    3      1      
iter:   3  20:41:54  -4.19  -3.50  -457.986866    3      1      
iter:   4  20:43:44  -3.91  -3.82  -457.980281    3      1      
iter:   5  20:45:33  -4.86  -3.99  -457.983017    3      1      
iter:   6  20:47:22  -4.97  -4.22  -457.982312    3      1      
iter:   7  20:49:09  -5.06  -4.35  -457.982200    3      1      
iter:   8  20:50:57  -5.63  -4.48  -457.982648    2      1      
iter:   9  20:52:44  -6.36  -4.70  -457.982735    2      1      
iter:  10  20:54:34  -6.62  -4.77  -457.982631    2      1      
iter:  11  20:56:24  -6.67  -4.94  -457.983087    2      1      
iter:  12  20:58:14  -7.15  -4.99  -457.982752    2      1      
iter:  13  21:00:04  -7.51  -5.20  -457.982762    2      1      

Converged after 13 iterations.

Dipole moment: (-61.896712, -49.162832, -0.398504) |e|*Ang

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

Kinetic:       +779.575743
Potential:     -744.066621
External:        +0.000000
XC:            -512.748149
Entropy (-ST):   -0.320127
Local:          +19.416328
--------------------------
Free energy:   -458.142825
Extrapolated:  -457.982762

Fermi level: -6.80293

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11545    0.21287
  0   319     -7.11494    0.21283
  0   320     -6.78820    0.10294
  0   321     -6.74746    0.08107

  1   318     -7.13290    0.42863
  1   319     -7.11512    0.42568
  1   320     -6.77035    0.18634
  1   321     -6.59501    0.04940



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41640
  1 Sn   -0.00000    0.00624   -2.42896
  2 Sn   -0.00000    0.01021    1.44684
  3 O    -2.38638   -0.00170   -0.71211
  4 O     2.38638   -0.00170   -0.71211
  5 O     0.00000   -0.00778    0.01657
  6 O     0.00000   -0.00328    0.34388
  7 Sn   -0.00000    0.00589    0.70160
  8 Sn   -0.00000    0.01537    0.35332
  9 O    -0.91583    0.05509    0.03138
 10 O     0.91583    0.05509    0.03138
 11 O     0.00000   -0.00168   -0.36635
 12 O    -0.00000    0.00821   -0.00506
 13 Sn   -0.00000    0.00663    0.01243
 14 Sn    0.00000   -0.01726   -0.01098
 15 O    -0.01297    0.00010    0.00116
 16 O     0.01297    0.00010    0.00116
 17 O    -0.00000    0.02491    0.00240
 18 O    -0.00000    0.02086   -0.01176
 19 Sn    0.00000   -0.02110    0.03582
 20 Ir    0.00000   -0.21856   -0.03261
 21 O     0.07182   -0.05671   -0.09603
 22 O    -0.07182   -0.05671   -0.09603
 23 O    -0.00000    0.01422   -0.02395
 24 O    -0.00000    0.00044    1.38040
 25 Sn    0.00000   -0.01730   -2.39071
 26 Sn    0.00000   -0.00241    1.39821
 27 O    -2.40875   -0.02103   -0.72948
 28 O     2.40875   -0.02103   -0.72948
 29 O    -0.00000    0.00412   -0.02111
 30 O    -0.00000    0.00669    0.40166
 31 Sn    0.00000   -0.02661    0.70543
 32 Sn    0.00000   -0.10592    0.11041
 33 O    -0.97349   -0.05469    0.02779
 34 O     0.97349   -0.05469    0.02779
 35 O     0.00000   -0.05735   -0.48001
 36 O    -0.00000    0.00492   -0.00323
 37 Sn    0.00000   -0.01841   -0.02258
 38 Sn   -0.00000    0.00615   -0.00672
 39 O    -0.00186    0.01500   -0.00695
 40 O     0.00186    0.01500   -0.00695
 41 O     0.00000    0.00384    0.04027
 42 O     0.00000   -0.00912   -0.00869
 43 Sn    0.00000    0.00231    0.06573
 44 Sn   -0.00000    0.06900   -0.23343
 45 O    -0.05966   -0.06400    0.10272
 46 O     0.05966   -0.06400    0.10272
 47 O     0.00000   -0.01955   -0.04146
 48 O     0.00000   -0.00254    1.42020
 49 Sn   -0.00000    0.01102   -2.39715
 50 Sn    0.00000   -0.00771    1.43730
 51 O    -2.40833    0.02277   -0.72775
 52 O     2.40833    0.02277   -0.72775
 53 O    -0.00000    0.00291    0.03098
 54 O     0.00000   -0.00362    0.35009
 55 Sn   -0.00000    0.02140    0.71838
 56 Sn   -0.00000    0.07784    0.12839
 57 O    -0.98918   -0.01716    0.07333
 58 O     0.98918   -0.01716    0.07333
 59 O    -0.00000    0.03308   -0.40213
 60 O     0.00000   -0.02972   -0.00183
 61 Sn   -0.00000    0.02359   -0.00387
 62 Sn   -0.00000    0.00895    0.00279
 63 O     0.01116   -0.01478   -0.01370
 64 O    -0.01116   -0.01478   -0.01370
 65 O     0.00000   -0.03027    0.00204
 66 O     0.00000   -0.01110   -0.01517
 67 Sn   -0.00000    0.02651    0.06560
 68 Sn   -0.00000    0.11418    0.04987
 69 O    -0.02828   -0.04340    0.03845
 70 O     0.02828   -0.04340    0.03845
 71 O     0.00000   -0.00218   -0.02661
 72 N     0.00000   -0.10701    0.08967
 73 N    -0.00000    0.17249   -0.02178
 74 O    -0.00000    0.28524    0.04133

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    2.734606   27.134436    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.688652   27.491361    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.551423   24.147714    ( 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  21:20:29  -2.51   +inf  -458.002739    3      1      
iter:   2  21:22:19  -3.47  -3.43  -457.977340    3      1      
iter:   3  21:24:06  -4.12  -3.43  -457.991086    3      1      
iter:   4  21:25:55  -3.92  -3.75  -457.984232    3      1      
iter:   5  21:27:44  -4.51  -3.88  -457.987826    3      1      
iter:   6  21:29:32  -4.83  -4.10  -457.986226    2      1      
iter:   7  21:31:19  -5.01  -4.25  -457.985411    2      1      
iter:   8  21:33:06  -5.58  -4.28  -457.986445    3      1      
iter:   9  21:34:53  -6.22  -4.49  -457.986629    2      1      
iter:  10  21:36:42  -6.42  -4.58  -457.987307    3      1      
iter:  11  21:38:29  -7.06  -4.72  -457.986848    2      1      
iter:  12  21:40:16  -7.22  -4.81  -457.987038    2      1      
iter:  13  21:42:02  -7.32  -4.92  -457.986862    2      1      
iter:  14  21:43:48  -7.19  -5.02  -457.986835    2      1      
iter:  15  21:45:35  -7.05  -5.30  -457.986923    2      1      
iter:  16  21:47:19  -7.69  -5.56  -457.986921    2      1      

Converged after 16 iterations.

Dipole moment: (-61.896709, -49.165761, -0.399626) |e|*Ang

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

Kinetic:       +779.637761
Potential:     -744.117845
External:        +0.000000
XC:            -512.764545
Entropy (-ST):   -0.319926
Local:          +19.417672
--------------------------
Free energy:   -458.146884
Extrapolated:  -457.986921

Fermi level: -6.80376

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11632    0.21287
  0   319     -7.11580    0.21283
  0   320     -6.78841    0.10260
  0   321     -6.74929    0.08157

  1   318     -7.13377    0.42864
  1   319     -7.11598    0.42569
  1   320     -6.77158    0.18677
  1   321     -6.59510    0.04907



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41613
  1 Sn   -0.00000    0.00625   -2.42906
  2 Sn   -0.00000    0.01022    1.44681
  3 O    -2.38610   -0.00170   -0.71188
  4 O     2.38610   -0.00170   -0.71188
  5 O     0.00000   -0.00781    0.01683
  6 O     0.00000   -0.00332    0.34402
  7 Sn   -0.00000    0.00603    0.70151
  8 Sn   -0.00000    0.01558    0.35369
  9 O    -0.91585    0.05497    0.03145
 10 O     0.91585    0.05497    0.03145
 11 O     0.00000   -0.00206   -0.36637
 12 O    -0.00000    0.00830   -0.00558
 13 Sn   -0.00000    0.00852    0.00993
 14 Sn    0.00000   -0.01496   -0.01132
 15 O    -0.01315   -0.00048    0.00165
 16 O     0.01315   -0.00048    0.00165
 17 O    -0.00000    0.02111    0.00122
 18 O    -0.00000    0.01709   -0.01196
 19 Sn    0.00000   -0.01961    0.03727
 20 Ir    0.00000   -0.18038   -0.01881
 21 O     0.05549   -0.04088   -0.07298
 22 O    -0.05549   -0.04088   -0.07298
 23 O    -0.00000    0.00918   -0.02310
 24 O    -0.00000    0.00044    1.38013
 25 Sn    0.00000   -0.01729   -2.39080
 26 Sn    0.00000   -0.00242    1.39821
 27 O    -2.40847   -0.02104   -0.72926
 28 O     2.40847   -0.02104   -0.72926
 29 O    -0.00000    0.00414   -0.02085
 30 O    -0.00000    0.00673    0.40175
 31 Sn    0.00000   -0.02650    0.70566
 32 Sn    0.00000   -0.10607    0.11087
 33 O    -0.97340   -0.05475    0.02772
 34 O     0.97340   -0.05475    0.02772
 35 O     0.00000   -0.05712   -0.48016
 36 O    -0.00000    0.00525   -0.00414
 37 Sn    0.00000   -0.01829   -0.01941
 38 Sn   -0.00000    0.00484   -0.00557
 39 O    -0.00191    0.01457   -0.00748
 40 O     0.00191    0.01457   -0.00748
 41 O    -0.00000    0.00619    0.03679
 42 O     0.00000   -0.00750   -0.01050
 43 Sn    0.00000    0.00458    0.06567
 44 Sn   -0.00000    0.05588   -0.23192
 45 O    -0.04782   -0.05176    0.08457
 46 O     0.04782   -0.05176    0.08457
 47 O     0.00000   -0.01702   -0.04078
 48 O     0.00000   -0.00253    1.41994
 49 Sn   -0.00000    0.01100   -2.39725
 50 Sn    0.00000   -0.00771    1.43724
 51 O    -2.40805    0.02278   -0.72753
 52 O     2.40805    0.02278   -0.72753
 53 O    -0.00000    0.00291    0.03125
 54 O     0.00000   -0.00361    0.35029
 55 Sn   -0.00000    0.02113    0.71847
 56 Sn   -0.00000    0.07778    0.12803
 57 O    -0.98917   -0.01699    0.07336
 58 O     0.98917   -0.01699    0.07336
 59 O    -0.00000    0.03327   -0.40198
 60 O     0.00000   -0.02948   -0.00091
 61 Sn   -0.00000    0.02022   -0.00398
 62 Sn   -0.00000    0.00789    0.00112
 63 O     0.01115   -0.01362   -0.01374
 64 O    -0.01115   -0.01362   -0.01374
 65 O     0.00000   -0.02785    0.00545
 66 O     0.00000   -0.00925   -0.01393
 67 Sn   -0.00000    0.02251    0.06634
 68 Sn   -0.00000    0.10071    0.04942
 69 O    -0.02830   -0.03961    0.03868
 70 O     0.02830   -0.03961    0.03868
 71 O     0.00000    0.00020   -0.02603
 72 N     0.00000   -0.15408    0.04426
 73 N     0.00000   -0.01115   -0.01314
 74 O    -0.00000    0.27053    0.03878

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    2.706886   27.128070    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.662320   27.487759    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.572299   24.148928    ( 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  22:05:03  -2.45   +inf  -458.004185    3      1      
iter:   2  22:06:52  -3.41  -3.46  -457.983092    3      1      
iter:   3  22:08:40  -4.05  -3.48  -457.995069    3      1      
iter:   4  22:10:28  -3.78  -3.74  -457.988551    3      1      
iter:   5  22:12:16  -4.66  -3.91  -457.991160    3      1      
iter:   6  22:14:05  -4.76  -4.09  -457.990176    2      1      
iter:   7  22:15:53  -4.91  -4.24  -457.989795    2      1      
iter:   8  22:17:41  -5.51  -4.34  -457.990262    3      1      
iter:   9  22:19:30  -6.15  -4.51  -457.990462    2      1      
iter:  10  22:21:17  -6.50  -4.59  -457.990549    2      1      
iter:  11  22:23:04  -6.54  -4.74  -457.991178    2      1      
iter:  12  22:24:50  -6.74  -4.77  -457.990636    2      1      
iter:  13  22:26:36  -7.19  -5.07  -457.990703    2      1      
iter:  14  22:28:23  -7.43  -5.21  -457.990654    2      1      

Converged after 14 iterations.

Dipole moment: (-61.896713, -49.169596, -0.401224) |e|*Ang

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

Kinetic:       +779.655559
Potential:     -744.134881
External:        +0.000000
XC:            -512.771284
Entropy (-ST):   -0.319796
Local:          +19.419850
--------------------------
Free energy:   -458.150552
Extrapolated:  -457.990654

Fermi level: -6.80516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11770    0.21287
  0   319     -7.11719    0.21283
  0   320     -6.78903    0.10217
  0   321     -6.75161    0.08206

  1   318     -7.13515    0.42863
  1   319     -7.11736    0.42569
  1   320     -6.77337    0.18720
  1   321     -6.59585    0.04879



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41613
  1 Sn   -0.00000    0.00626   -2.42915
  2 Sn   -0.00000    0.01023    1.44647
  3 O    -2.38628   -0.00170   -0.71219
  4 O     2.38628   -0.00170   -0.71219
  5 O     0.00000   -0.00786    0.01656
  6 O     0.00000   -0.00337    0.34388
  7 Sn   -0.00000    0.00619    0.70133
  8 Sn   -0.00000    0.01582    0.35396
  9 O    -0.91590    0.05483    0.03145
 10 O     0.91590    0.05483    0.03145
 11 O     0.00000   -0.00249   -0.36640
 12 O    -0.00000    0.00843   -0.00611
 13 Sn   -0.00000    0.01044    0.00729
 14 Sn    0.00000   -0.01245   -0.01152
 15 O    -0.01334   -0.00113    0.00240
 16 O     0.01334   -0.00113    0.00240
 17 O    -0.00000    0.01637    0.00069
 18 O    -0.00000    0.01247   -0.01148
 19 Sn    0.00000   -0.01727    0.03829
 20 Ir    0.00000   -0.13727   -0.00157
 21 O     0.03837   -0.02308   -0.04805
 22 O    -0.03837   -0.02308   -0.04805
 23 O    -0.00000    0.00432   -0.02296
 24 O    -0.00000    0.00044    1.38013
 25 Sn    0.00000   -0.01729   -2.39086
 26 Sn    0.00000   -0.00243    1.39790
 27 O    -2.40865   -0.02103   -0.72959
 28 O     2.40865   -0.02103   -0.72959
 29 O    -0.00000    0.00417   -0.02113
 30 O    -0.00000    0.00677    0.40155
 31 Sn    0.00000   -0.02638    0.70584
 32 Sn    0.00000   -0.10626    0.11137
 33 O    -0.97332   -0.05480    0.02756
 34 O     0.97332   -0.05480    0.02756
 35 O     0.00000   -0.05684   -0.48035
 36 O    -0.00000    0.00562   -0.00519
 37 Sn    0.00000   -0.01795   -0.01609
 38 Sn   -0.00000    0.00341   -0.00400
 39 O    -0.00203    0.01411   -0.00813
 40 O     0.00203    0.01411   -0.00813
 41 O    -0.00000    0.00914    0.03287
 42 O     0.00000   -0.00551   -0.01118
 43 Sn    0.00000    0.00749    0.06674
 44 Sn   -0.00000    0.04022   -0.22888
 45 O    -0.03389   -0.03700    0.06525
 46 O     0.03389   -0.03700    0.06525
 47 O     0.00000   -0.01465   -0.04059
 48 O     0.00000   -0.00254    1.41995
 49 Sn   -0.00000    0.01099   -2.39733
 50 Sn    0.00000   -0.00771    1.43686
 51 O    -2.40823    0.02278   -0.72784
 52 O     2.40823    0.02278   -0.72784
 53 O    -0.00000    0.00293    0.03099
 54 O     0.00000   -0.00359    0.35023
 55 Sn   -0.00000    0.02083    0.71843
 56 Sn   -0.00000    0.07771    0.12757
 57 O    -0.98919   -0.01678    0.07331
 58 O     0.98919   -0.01678    0.07331
 59 O    -0.00000    0.03348   -0.40182
 60 O     0.00000   -0.02925    0.00012
 61 Sn   -0.00000    0.01632   -0.00397
 62 Sn   -0.00000    0.00672   -0.00069
 63 O     0.01112   -0.01235   -0.01370
 64 O    -0.01112   -0.01235   -0.01370
 65 O     0.00000   -0.02503    0.00960
 66 O     0.00000   -0.00698   -0.01256
 67 Sn   -0.00000    0.01705    0.06699
 68 Sn   -0.00000    0.08462    0.04839
 69 O    -0.02837   -0.03576    0.03907
 70 O     0.02837   -0.03576    0.03907
 71 O     0.00000    0.00281   -0.02616
 72 N    -0.00000    0.00750    0.05192
 73 N    -0.00000    0.04442    0.01523
 74 O    -0.00000    0.16264    0.00388

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   O     O         
        O Sn    O  Sn             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    2.696251   27.121586    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.654345   27.484162    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.585206   24.149770    ( 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  22:47:25  -3.16   +inf  -458.000167    3      1      
iter:   2  22:49:12  -4.12  -3.65  -457.983566    3      1      
iter:   3  22:51:00  -4.74  -3.65  -457.992118    3      1      
iter:   4  22:52:49  -4.84  -4.03  -457.990388    2      1      
iter:   5  22:54:37  -5.04  -4.14  -457.992461    3      1      
iter:   6  22:56:24  -5.37  -4.29  -457.991240    2      1      
iter:   7  22:58:13  -5.66  -4.50  -457.990666    3      1      
iter:   8  23:00:01  -6.26  -4.52  -457.991151    2      1      
iter:   9  23:01:49  -6.60  -4.67  -457.991341    2      1      
iter:  10  23:03:36  -7.09  -4.83  -457.991663    2      1      
iter:  11  23:05:24  -7.36  -4.94  -457.991438    2      1      
iter:  12  23:07:08  -7.58  -5.05  -457.991477    2      1      

Converged after 12 iterations.

Dipole moment: (-61.896675, -49.169801, -0.402593) |e|*Ang

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

Kinetic:       +779.892351
Potential:     -744.327559
External:        +0.000000
XC:            -512.818853
Entropy (-ST):   -0.319756
Local:          +19.422462
--------------------------
Free energy:   -458.151355
Extrapolated:  -457.991477

Fermi level: -6.80611

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.11864    0.21287
  0   319     -7.11813    0.21283
  0   320     -6.78963    0.10198
  0   321     -6.75298    0.08227

  1   318     -7.13609    0.42863
  1   319     -7.11831    0.42569
  1   320     -6.77448    0.18737
  1   321     -6.59653    0.04867



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41635
  1 Sn   -0.00000    0.00627   -2.42868
  2 Sn   -0.00000    0.01024    1.44749
  3 O    -2.38620   -0.00170   -0.71192
  4 O     2.38620   -0.00170   -0.71192
  5 O     0.00000   -0.00787    0.01659
  6 O     0.00000   -0.00341    0.34385
  7 Sn   -0.00000    0.00629    0.70138
  8 Sn   -0.00000    0.01595    0.35420
  9 O    -0.91591    0.05477    0.03153
 10 O     0.91591    0.05477    0.03153
 11 O     0.00000   -0.00275   -0.36644
 12 O    -0.00000    0.00838   -0.00619
 13 Sn   -0.00000    0.01136    0.00505
 14 Sn    0.00000   -0.01076   -0.01158
 15 O    -0.01336   -0.00152    0.00274
 16 O     0.01336   -0.00152    0.00274
 17 O    -0.00000    0.01439    0.00015
 18 O    -0.00000    0.00971   -0.01133
 19 Sn    0.00000   -0.01572    0.03781
 20 Ir    0.00000   -0.11874    0.02016
 21 O     0.02570   -0.01099   -0.03159
 22 O    -0.02570   -0.01099   -0.03159
 23 O     0.00000   -0.00005   -0.02515
 24 O    -0.00000    0.00044    1.38035
 25 Sn    0.00000   -0.01729   -2.39038
 26 Sn    0.00000   -0.00243    1.39895
 27 O    -2.40857   -0.02104   -0.72932
 28 O     2.40857   -0.02104   -0.72932
 29 O    -0.00000    0.00418   -0.02110
 30 O    -0.00000    0.00678    0.40148
 31 Sn    0.00000   -0.02628    0.70610
 32 Sn    0.00000   -0.10633    0.11179
 33 O    -0.97327   -0.05486    0.02754
 34 O     0.97327   -0.05486    0.02754
 35 O     0.00000   -0.05670   -0.48055
 36 O    -0.00000    0.00583   -0.00592
 37 Sn    0.00000   -0.01761   -0.01360
 38 Sn   -0.00000    0.00251   -0.00281
 39 O    -0.00208    0.01375   -0.00859
 40 O     0.00208    0.01375   -0.00859
 41 O    -0.00000    0.01076    0.03076
 42 O     0.00000   -0.00429   -0.01187
 43 Sn   -0.00000    0.00937    0.06225
 44 Sn   -0.00000    0.03173   -0.23357
 45 O    -0.02331   -0.02628    0.04970
 46 O     0.02331   -0.02628    0.04970
 47 O     0.00000   -0.01241   -0.04241
 48 O     0.00000   -0.00251    1.42017
 49 Sn   -0.00000    0.01098   -2.39686
 50 Sn    0.00000   -0.00772    1.43786
 51 O    -2.40815    0.02278   -0.72757
 52 O     2.40815    0.02278   -0.72757
 53 O    -0.00000    0.00293    0.03103
 54 O     0.00000   -0.00358    0.35024
 55 Sn   -0.00000    0.02063    0.71864
 56 Sn   -0.00000    0.07764    0.12739
 57 O    -0.98917   -0.01666    0.07334
 58 O     0.98917   -0.01666    0.07334
 59 O    -0.00000    0.03363   -0.40175
 60 O     0.00000   -0.02902    0.00073
 61 Sn   -0.00000    0.01392   -0.00378
 62 Sn   -0.00000    0.00587   -0.00177
 63 O     0.01112   -0.01149   -0.01374
 64 O    -0.01112   -0.01149   -0.01374
 65 O     0.00000   -0.02342    0.01168
 66 O     0.00000   -0.00565   -0.01158
 67 Sn   -0.00000    0.01396    0.06504
 68 Sn   -0.00000    0.07575    0.04750
 69 O    -0.02846   -0.03306    0.03846
 70 O     0.02846   -0.03306    0.03846
 71 O    -0.00000    0.00462   -0.02769
 72 N    -0.00000    0.23533    0.01753
 73 N     0.00000   -0.18973    0.11682
 74 O    -0.00000    0.09239   -0.04394

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   OSn   O         
        O Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    2.670623   27.101128    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.635384   27.473062    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.621105   24.151188    ( 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  23:24:58  -2.32   +inf  -458.014454    3      1      
iter:   2  23:26:45  -3.29  -3.27  -457.976731    3      1      
iter:   3  23:28:33  -3.92  -3.28  -457.994954    3      1      
iter:   4  23:30:21  -4.13  -3.60  -457.987603    2      1      
iter:   5  23:32:08  -4.16  -3.69  -457.992707    3      1      
iter:   6  23:33:56  -4.46  -3.85  -457.989497    2      1      
iter:   7  23:35:45  -4.81  -4.10  -457.987062    3      1      
iter:   8  23:37:33  -5.43  -4.06  -457.989001    3      1      
iter:   9  23:39:22  -5.79  -4.29  -457.989071    2      1      
iter:  10  23:41:11  -6.24  -4.37  -457.989919    3      1      
iter:  11  23:43:00  -6.56  -4.54  -457.989593    2      1      
iter:  12  23:44:47  -6.58  -4.66  -457.989527    2      1      
iter:  13  23:46:33  -6.72  -4.76  -457.989468    2      1      
iter:  14  23:48:16  -6.86  -4.94  -457.989706    2      1      
iter:  15  23:49:52  -7.35  -5.07  -457.989668    2      1      
iter:  16  23:51:28  -7.74  -5.17  -457.989680    2      1      

Converged after 16 iterations.

Dipole moment: (-61.896684, -49.171543, -0.404111) |e|*Ang

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

Kinetic:       +780.311316
Potential:     -744.651808
External:        +0.000000
XC:            -512.912082
Entropy (-ST):   -0.319652
Local:          +19.422720
--------------------------
Free energy:   -458.149506
Extrapolated:  -457.989680

Fermi level: -6.80742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.12006    0.21288
  0   319     -7.11955    0.21284
  0   320     -6.79050    0.10173
  0   321     -6.75489    0.08258

  1   318     -7.13750    0.42865
  1   319     -7.11973    0.42570
  1   320     -6.77601    0.18761
  1   321     -6.59741    0.04848



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41586
  1 Sn   -0.00000    0.00628   -2.42921
  2 Sn   -0.00000    0.01026    1.44680
  3 O    -2.38599   -0.00170   -0.71224
  4 O     2.38599   -0.00170   -0.71224
  5 O     0.00000   -0.00795    0.01639
  6 O     0.00000   -0.00349    0.34367
  7 Sn   -0.00000    0.00654    0.70135
  8 Sn   -0.00000    0.01638    0.35459
  9 O    -0.91601    0.05459    0.03151
 10 O     0.91601    0.05459    0.03151
 11 O     0.00000   -0.00349   -0.36666
 12 O    -0.00000    0.00868   -0.00670
 13 Sn   -0.00000    0.01389    0.00122
 14 Sn    0.00000   -0.00653   -0.01126
 15 O    -0.01360   -0.00249    0.00389
 16 O     0.01360   -0.00249    0.00389
 17 O    -0.00000    0.00526   -0.00035
 18 O    -0.00000    0.00216   -0.01155
 19 Sn    0.00000   -0.01213    0.04061
 20 Ir    0.00000   -0.03548    0.05854
 21 O    -0.00048    0.01715    0.00653
 22 O     0.00048    0.01715    0.00653
 23 O     0.00000   -0.00775   -0.02132
 24 O    -0.00000    0.00044    1.37984
 25 Sn    0.00000   -0.01727   -2.39086
 26 Sn    0.00000   -0.00244    1.39832
 27 O    -2.40836   -0.02104   -0.72966
 28 O     2.40836   -0.02104   -0.72966
 29 O    -0.00000    0.00421   -0.02132
 30 O    -0.00000    0.00683    0.40120
 31 Sn    0.00000   -0.02606    0.70664
 32 Sn    0.00000   -0.10660    0.11298
 33 O    -0.97315   -0.05499    0.02726
 34 O     0.97315   -0.05499    0.02726
 35 O     0.00000   -0.05627   -0.48103
 36 O    -0.00000    0.00636   -0.00788
 37 Sn    0.00000   -0.01585   -0.00829
 38 Sn   -0.00000    0.00031    0.00018
 39 O    -0.00207    0.01282   -0.00967
 40 O     0.00207    0.01282   -0.00967
 41 O    -0.00000    0.01569    0.02332
 42 O     0.00000   -0.00079   -0.01439
 43 Sn   -0.00000    0.01357    0.06671
 44 Sn    0.00000    0.00351   -0.22334
 45 O     0.00143   -0.00072    0.01594
 46 O    -0.00143   -0.00072    0.01594
 47 O     0.00000   -0.00869   -0.03921
 48 O     0.00000   -0.00253    1.41968
 49 Sn   -0.00000    0.01096   -2.39736
 50 Sn    0.00000   -0.00772    1.43711
 51 O    -2.40794    0.02279   -0.72790
 52 O     2.40794    0.02279   -0.72790
 53 O    -0.00000    0.00296    0.03085
 54 O     0.00000   -0.00354    0.35018
 55 Sn   -0.00000    0.02012    0.71882
 56 Sn   -0.00000    0.07747    0.12692
 57 O    -0.98918   -0.01632    0.07319
 58 O     0.98918   -0.01632    0.07319
 59 O    -0.00000    0.03403   -0.40169
 60 O     0.00000   -0.02854    0.00226
 61 Sn   -0.00000    0.00715   -0.00349
 62 Sn   -0.00000    0.00373   -0.00424
 63 O     0.01106   -0.00935   -0.01374
 64 O    -0.01106   -0.00935   -0.01374
 65 O     0.00000   -0.01856    0.01821
 66 O     0.00000   -0.00215   -0.00977
 67 Sn   -0.00000    0.00532    0.06792
 68 Sn   -0.00000    0.04851    0.04692
 69 O    -0.02837   -0.02643    0.03957
 70 O     0.02837   -0.02643    0.03957
 71 O    -0.00000    0.00902   -0.02551
 72 N    -0.00000    0.63427   -0.10312
 73 N     0.00000   -0.64131    0.24817
 74 O     0.00000   -0.04671   -0.12369

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   OSn   O         
        O Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    2.645994   27.079569    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.616399   27.461194    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.657119   24.151893    ( 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  00:04:55  -2.30   +inf  -457.994867    3      1      
iter:   2  00:06:46  -3.29  -3.43  -457.974553    3      1      
iter:   3  00:08:34  -3.91  -3.44  -457.985867    3      1      
iter:   4  00:10:22  -4.00  -3.67  -457.980651    2      1      
iter:   5  00:12:11  -4.26  -3.77  -457.983873    3      1      
iter:   6  00:13:59  -4.57  -3.93  -457.982372    2      1      
iter:   7  00:15:45  -4.83  -4.16  -457.980899    3      1      
iter:   8  00:17:34  -5.54  -4.23  -457.981669    3      1      
iter:   9  00:19:23  -5.93  -4.36  -457.981850    2      1      
iter:  10  00:21:11  -6.35  -4.46  -457.982945    3      1      
iter:  11  00:22:59  -6.60  -4.56  -457.982369    2      1      
iter:  12  00:24:49  -6.85  -4.73  -457.982345    2      1      
iter:  13  00:26:34  -6.94  -4.78  -457.981853    2      1      
iter:  14  00:28:19  -6.74  -4.82  -457.982396    2      1      
iter:  15  00:30:02  -7.09  -5.13  -457.982316    2      1      
iter:  16  00:31:37  -7.42  -5.29  -457.982255    2      1      

Converged after 16 iterations.

Dipole moment: (-61.896634, -49.174735, -0.406729) |e|*Ang

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

Kinetic:       +780.605532
Potential:     -744.877620
External:        +0.000000
XC:            -512.972453
Entropy (-ST):   -0.319895
Local:          +19.422234
--------------------------
Free energy:   -458.142202
Extrapolated:  -457.982255

Fermi level: -6.80969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.12219    0.21287
  0   319     -7.12168    0.21282
  0   320     -6.79273    0.10171
  0   321     -6.75696    0.08248

  1   318     -7.13963    0.42863
  1   319     -7.12186    0.42568
  1   320     -6.77829    0.18761
  1   321     -6.59988    0.04857



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41605
  1 Sn   -0.00000    0.00629   -2.42870
  2 Sn   -0.00000    0.01028    1.44733
  3 O    -2.38606   -0.00170   -0.71216
  4 O     2.38606   -0.00170   -0.71216
  5 O     0.00000   -0.00802    0.01616
  6 O     0.00000   -0.00357    0.34335
  7 Sn   -0.00000    0.00678    0.70146
  8 Sn   -0.00000    0.01679    0.35497
  9 O    -0.91616    0.05446    0.03151
 10 O     0.91616    0.05446    0.03151
 11 O     0.00000   -0.00421   -0.36706
 12 O    -0.00000    0.00892   -0.00676
 13 Sn   -0.00000    0.01532   -0.00371
 14 Sn    0.00000   -0.00214   -0.01071
 15 O    -0.01369   -0.00342    0.00466
 16 O     0.01369   -0.00342    0.00466
 17 O     0.00000   -0.00263   -0.00056
 18 O     0.00000   -0.00539   -0.01197
 19 Sn    0.00000   -0.00800    0.04072
 20 Ir   -0.00000    0.04347    0.09547
 21 O    -0.02624    0.04409    0.04424
 22 O     0.02624    0.04409    0.04424
 23 O     0.00000   -0.01687   -0.02195
 24 O    -0.00000    0.00044    1.38003
 25 Sn    0.00000   -0.01726   -2.39031
 26 Sn    0.00000   -0.00245    1.39890
 27 O    -2.40842   -0.02104   -0.72960
 28 O     2.40842   -0.02104   -0.72960
 29 O    -0.00000    0.00424   -0.02156
 30 O    -0.00000    0.00687    0.40077
 31 Sn    0.00000   -0.02581    0.70737
 32 Sn    0.00000   -0.10678    0.11429
 33 O    -0.97308   -0.05519    0.02699
 34 O     0.97308   -0.05519    0.02699
 35 O     0.00000   -0.05587   -0.48172
 36 O    -0.00000    0.00688   -0.01007
 37 Sn    0.00000   -0.01341   -0.00242
 38 Sn    0.00000   -0.00189    0.00361
 39 O    -0.00194    0.01182   -0.01102
 40 O     0.00194    0.01182   -0.01102
 41 O    -0.00000    0.02045    0.01597
 42 O     0.00000    0.00283   -0.01696
 43 Sn   -0.00000    0.01779    0.06497
 44 Sn    0.00000   -0.02348   -0.22141
 45 O     0.02935    0.02708   -0.02529
 46 O    -0.02935    0.02708   -0.02529
 47 O     0.00000   -0.00398   -0.03954
 48 O     0.00000   -0.00253    1.41988
 49 Sn   -0.00000    0.01093   -2.39683
 50 Sn    0.00000   -0.00773    1.43757
 51 O    -2.40801    0.02279   -0.72784
 52 O     2.40801    0.02279   -0.72784
 53 O    -0.00000    0.00299    0.03064
 54 O     0.00000   -0.00349    0.34996
 55 Sn   -0.00000    0.01961    0.71927
 56 Sn   -0.00000    0.07722    0.12663
 57 O    -0.98920   -0.01598    0.07305
 58 O     0.98920   -0.01598    0.07305
 59 O    -0.00000    0.03446   -0.40179
 60 O     0.00000   -0.02798    0.00363
 61 Sn   -0.00000    0.00056   -0.00296
 62 Sn   -0.00000    0.00141   -0.00655
 63 O     0.01102   -0.00716   -0.01401
 64 O    -0.01102   -0.00716   -0.01401
 65 O     0.00000   -0.01383    0.02443
 66 O     0.00000    0.00121   -0.00801
 67 Sn    0.00000   -0.00333    0.06699
 68 Sn   -0.00000    0.02265    0.04390
 69 O    -0.02814   -0.01941    0.03875
 70 O     0.02814   -0.01941    0.03875
 71 O    -0.00000    0.01337   -0.02637
 72 N    -0.00000    0.87608   -0.24404
 73 N     0.00000   -0.96170    0.36148
 74 O     0.00000   -0.20425   -0.17778

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O   O Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   OSn   O         
        O Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    2.631121   27.060458    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.606025   27.451598    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.684967   24.151803    ( 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  00:47:18  -2.57   +inf  -457.975205    3      1      
iter:   2  00:49:06  -3.55  -3.74  -457.969646    3      1      
iter:   3  00:50:54  -4.15  -3.75  -457.973833    3      1      
iter:   4  00:52:43  -4.19  -3.85  -457.971286    3      1      
iter:   5  00:54:32  -4.61  -4.00  -457.972220    2      1      
iter:   6  00:56:19  -4.87  -4.16  -457.972379    2      1      
iter:   7  00:58:07  -5.03  -4.34  -457.971794    2      1      
iter:   8  00:59:55  -5.84  -4.54  -457.971770    2      1      
iter:   9  01:01:44  -6.23  -4.62  -457.971804    2      1      
iter:  10  01:03:33  -6.60  -4.70  -457.972262    2      1      
iter:  11  01:05:21  -7.07  -4.85  -457.971870    2      1      
iter:  12  01:07:06  -7.23  -4.92  -457.972088    2      1      
iter:  13  01:08:53  -7.66  -5.14  -457.972024    2      1      

Converged after 13 iterations.

Dipole moment: (-61.896598, -49.176994, -0.408440) |e|*Ang

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

Kinetic:       +780.739541
Potential:     -744.975486
External:        +0.000000
XC:            -512.999389
Entropy (-ST):   -0.320207
Local:          +19.423414
--------------------------
Free energy:   -458.132128
Extrapolated:  -457.972024

Fermi level: -6.81123

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.12358    0.21286
  0   319     -7.12307    0.21281
  0   320     -6.79462    0.10190
  0   321     -6.75775    0.08209

  1   318     -7.14101    0.42860
  1   319     -7.12325    0.42565
  1   320     -6.77960    0.18736
  1   321     -6.60203    0.04883



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41625
  1 Sn   -0.00000    0.00630   -2.42818
  2 Sn   -0.00000    0.01029    1.44798
  3 O    -2.38628   -0.00170   -0.71226
  4 O     2.38628   -0.00170   -0.71226
  5 O     0.00000   -0.00808    0.01590
  6 O     0.00000   -0.00364    0.34311
  7 Sn   -0.00000    0.00695    0.70146
  8 Sn   -0.00000    0.01711    0.35499
  9 O    -0.91626    0.05437    0.03158
 10 O     0.91626    0.05437    0.03158
 11 O     0.00000   -0.00480   -0.36723
 12 O    -0.00000    0.00897   -0.00643
 13 Sn   -0.00000    0.01590   -0.00755
 14 Sn   -0.00000    0.00126   -0.01004
 15 O    -0.01362   -0.00414    0.00552
 16 O     0.01362   -0.00414    0.00552
 17 O     0.00000   -0.00885   -0.00071
 18 O     0.00000   -0.01161   -0.01190
 19 Sn    0.00000   -0.00441    0.04048
 20 Ir   -0.00000    0.10061    0.12302
 21 O    -0.04568    0.06491    0.07129
 22 O     0.04568    0.06491    0.07129
 23 O     0.00000   -0.02374   -0.02293
 24 O    -0.00000    0.00044    1.38022
 25 Sn    0.00000   -0.01724   -2.38975
 26 Sn    0.00000   -0.00245    1.39960
 27 O    -2.40864   -0.02104   -0.72972
 28 O     2.40864   -0.02104   -0.72972
 29 O    -0.00000    0.00425   -0.02185
 30 O    -0.00000    0.00690    0.40043
 31 Sn    0.00000   -0.02560    0.70784
 32 Sn    0.00000   -0.10690    0.11528
 33 O    -0.97302   -0.05536    0.02686
 34 O     0.97302   -0.05536    0.02686
 35 O     0.00000   -0.05557   -0.48215
 36 O    -0.00000    0.00724   -0.01168
 37 Sn    0.00000   -0.01077    0.00181
 38 Sn    0.00000   -0.00351    0.00655
 39 O    -0.00184    0.01098   -0.01208
 40 O     0.00184    0.01098   -0.01208
 41 O    -0.00000    0.02422    0.01055
 42 O    -0.00000    0.00583   -0.01811
 43 Sn   -0.00000    0.02135    0.06289
 44 Sn    0.00000   -0.04526   -0.22033
 45 O     0.05350    0.05179   -0.05679
 46 O    -0.05350    0.05179   -0.05679
 47 O     0.00000   -0.00053   -0.04001
 48 O     0.00000   -0.00254    1.42008
 49 Sn   -0.00000    0.01091   -2.39629
 50 Sn    0.00000   -0.00774    1.43818
 51 O    -2.40822    0.02279   -0.72795
 52 O     2.40822    0.02279   -0.72795
 53 O    -0.00000    0.00302    0.03039
 54 O     0.00000   -0.00344    0.34981
 55 Sn   -0.00000    0.01919    0.71952
 56 Sn   -0.00000    0.07701    0.12628
 57 O    -0.98919   -0.01571    0.07299
 58 O     0.98919   -0.01571    0.07299
 59 O    -0.00000    0.03482   -0.40171
 60 O     0.00000   -0.02750    0.00483
 61 Sn    0.00000   -0.00477   -0.00244
 62 Sn    0.00000   -0.00048   -0.00815
 63 O     0.01098   -0.00538   -0.01407
 64 O    -0.01098   -0.00538   -0.01407
 65 O     0.00000   -0.01001    0.02912
 66 O     0.00000    0.00394   -0.00638
 67 Sn    0.00000   -0.01047    0.06584
 68 Sn    0.00000    0.00247    0.04211
 69 O    -0.02808   -0.01434    0.03847
 70 O     0.02808   -0.01434    0.03847
 71 O    -0.00000    0.01677   -0.02731
 72 N    -0.00000    1.07185   -0.27077
 73 N     0.00000   -1.00706    0.49468
 74 O     0.00000   -0.32190   -0.20097

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          O         Sn            
           Sn   O     O           
        O   O     Sn              
         Sn   O     O             
          O Sn  Ir                
       Sn   O O   OSn   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   On            
           Sn   O     O           
        O         SnO             
         Sn   O Sn  O             
       Sn   On    OO              
        O     O    Sn   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    2.622482   27.042613    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.601718   27.443568    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.706933   24.151485    ( 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  -2.77   +inf  -457.961566    3      1      
iter:   2  01:24:31  -3.73  -3.91  -457.960271    3      1      
iter:   3  01:26:20  -4.30  -3.94  -457.962241    3      1      
iter:   4  01:28:08  -4.32  -3.96  -457.960046    3      1      
iter:   5  01:29:56  -4.71  -4.16  -457.960813    2      1      
iter:   6  01:31:43  -5.07  -4.34  -457.960968    3      1      
iter:   7  01:33:30  -5.31  -4.54  -457.960682    2      1      
iter:   8  01:35:19  -5.99  -4.71  -457.960602    2      1      
iter:   9  01:37:07  -6.31  -4.78  -457.960595    2      1      
iter:  10  01:38:55  -6.72  -4.85  -457.960904    2      1      
iter:  11  01:40:45  -7.26  -5.15  -457.960670    2      1      
iter:  12  01:42:31  -7.43  -5.21  -457.960774    2      1      

Converged after 12 iterations.

Dipole moment: (-61.896566, -49.177887, -0.409514) |e|*Ang

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

Kinetic:       +780.819484
Potential:     -745.029408
External:        +0.000000
XC:            -513.015641
Entropy (-ST):   -0.320488
Local:          +19.425034
--------------------------
Free energy:   -458.121018
Extrapolated:  -457.960774

Fermi level: -6.81212

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.12443    0.21285
  0   319     -7.12392    0.21281
  0   320     -6.79614    0.10225
  0   321     -6.75768    0.08159

  1   318     -7.14186    0.42860
  1   319     -7.12411    0.42565
  1   320     -6.78015    0.18700
  1   321     -6.60362    0.04914



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41637
  1 Sn   -0.00000    0.00631   -2.42784
  2 Sn   -0.00000    0.01030    1.44856
  3 O    -2.38624   -0.00170   -0.71210
  4 O     2.38624   -0.00170   -0.71210
  5 O     0.00000   -0.00812    0.01582
  6 O     0.00000   -0.00370    0.34290
  7 Sn   -0.00000    0.00708    0.70166
  8 Sn   -0.00000    0.01736    0.35511
  9 O    -0.91637    0.05432    0.03164
 10 O     0.91637    0.05432    0.03164
 11 O     0.00000   -0.00525   -0.36750
 12 O    -0.00000    0.00913   -0.00613
 13 Sn   -0.00000    0.01599   -0.01060
 14 Sn   -0.00000    0.00394   -0.00931
 15 O    -0.01361   -0.00465    0.00597
 16 O     0.01361   -0.00465    0.00597
 17 O     0.00000   -0.01355   -0.00042
 18 O     0.00000   -0.01620   -0.01242
 19 Sn    0.00000   -0.00193    0.04009
 20 Ir   -0.00000    0.15291    0.14378
 21 O    -0.05886    0.07912    0.09235
 22 O     0.05886    0.07912    0.09235
 23 O     0.00000   -0.02882   -0.02270
 24 O    -0.00000    0.00044    1.38034
 25 Sn    0.00000   -0.01723   -2.38939
 26 Sn    0.00000   -0.00246    1.40022
 27 O    -2.40860   -0.02104   -0.72957
 28 O     2.40860   -0.02104   -0.72957
 29 O    -0.00000    0.00426   -0.02194
 30 O    -0.00000    0.00691    0.40014
 31 Sn    0.00000   -0.02544    0.70844
 32 Sn    0.00000   -0.10698    0.11620
 33 O    -0.97300   -0.05551    0.02675
 34 O     0.97300   -0.05551    0.02675
 35 O     0.00000   -0.05535   -0.48261
 36 O    -0.00000    0.00750   -0.01309
 37 Sn    0.00000   -0.00860    0.00542
 38 Sn    0.00000   -0.00474    0.00892
 39 O    -0.00163    0.01029   -0.01290
 40 O     0.00163    0.01029   -0.01290
 41 O    -0.00000    0.02711    0.00574
 42 O    -0.00000    0.00817   -0.01983
 43 Sn   -0.00000    0.02372    0.06232
 44 Sn    0.00000   -0.06220   -0.21769
 45 O     0.07172    0.06969   -0.08444
 46 O    -0.07172    0.06969   -0.08444
 47 O     0.00000    0.00215   -0.03978
 48 O     0.00000   -0.00253    1.42021
 49 Sn   -0.00000    0.01090   -2.39593
 50 Sn    0.00000   -0.00775    1.43874
 51 O    -2.40819    0.02280   -0.72779
 52 O     2.40819    0.02280   -0.72779
 53 O    -0.00000    0.00305    0.03032
 54 O     0.00000   -0.00340    0.34967
 55 Sn   -0.00000    0.01888    0.71995
 56 Sn   -0.00000    0.07682    0.12625
 57 O    -0.98919   -0.01549    0.07293
 58 O     0.98919   -0.01549    0.07293
 59 O    -0.00000    0.03510   -0.40181
 60 O     0.00000   -0.02710    0.00558
 61 Sn    0.00000   -0.00864   -0.00188
 62 Sn    0.00000   -0.00201   -0.00916
 63 O     0.01095   -0.00403   -0.01425
 64 O    -0.01095   -0.00403   -0.01425
 65 O     0.00000   -0.00709    0.03271
 66 O     0.00000    0.00586   -0.00540
 67 Sn    0.00000   -0.01565    0.06526
 68 Sn    0.00000   -0.01273    0.03998
 69 O    -0.02790   -0.01026    0.03808
 70 O     0.02790   -0.01026    0.03808
 71 O    -0.00000    0.01924   -0.02746
 72 N    -0.00000    1.15061   -0.34426
 73 N     0.00000   -1.08338    0.48205
 74 O     0.00000   -0.44000   -0.20341

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          OSn       Sn            
            O   O     O           
        OSn       SnO             
          O   O Ir  O             
       Sn   On    O               
        O     O    Sn   O         
          SnO   O   O             
            O    Sn   O           
        SnO         Sn            
          OSn  Sn   O O           
        O   O     SnO             
         Sn   O     O             
          O Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                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    2.620497   27.028016    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.603344   27.437084    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.722484   24.151069    ( 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  01:57:46  -3.04   +inf  -457.951373    2      1      
iter:   2  01:59:33  -3.99  -4.08  -457.952261    2      1      
iter:   3  02:01:21  -4.49  -4.10  -457.949954    3      1      
iter:   4  02:03:10  -4.60  -4.10  -457.952204    3      1      
iter:   5  02:04:59  -5.13  -4.36  -457.951684    2      1      
iter:   6  02:06:46  -5.34  -4.46  -457.951876    3      1      
iter:   7  02:08:35  -5.50  -4.65  -457.951799    2      1      
iter:   8  02:10:24  -6.15  -4.86  -457.951729    2      1      
iter:   9  02:12:13  -6.52  -4.93  -457.951716    2      1      
iter:  10  02:14:02  -6.94  -5.00  -457.951698    2      1      
iter:  11  02:15:49  -7.21  -5.23  -457.951800    2      1      
iter:  12  02:17:35  -7.67  -5.34  -457.951677    2      1      

Converged after 12 iterations.

Dipole moment: (-61.896548, -49.176995, -0.410058) |e|*Ang

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

Kinetic:       +780.893208
Potential:     -745.081263
External:        +0.000000
XC:            -513.028872
Entropy (-ST):   -0.320852
Local:          +19.425676
--------------------------
Free energy:   -458.112103
Extrapolated:  -457.951677

Fermi level: -6.81283

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.12486    0.21283
  0   319     -7.12435    0.21278
  0   320     -6.79724    0.10247
  0   321     -6.75760    0.08119

  1   318     -7.14229    0.42855
  1   319     -7.12453    0.42560
  1   320     -6.78060    0.18672
  1   321     -6.60501    0.04944



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41608
  1 Sn   -0.00000    0.00631   -2.42787
  2 Sn   -0.00000    0.01031    1.44831
  3 O    -2.38638   -0.00170   -0.71225
  4 O     2.38638   -0.00170   -0.71225
  5 O     0.00000   -0.00815    0.01574
  6 O     0.00000   -0.00373    0.34276
  7 Sn   -0.00000    0.00717    0.70163
  8 Sn   -0.00000    0.01754    0.35510
  9 O    -0.91643    0.05429    0.03157
 10 O     0.91643    0.05429    0.03157
 11 O     0.00000   -0.00556   -0.36772
 12 O    -0.00000    0.00919   -0.00581
 13 Sn   -0.00000    0.01581   -0.01334
 14 Sn   -0.00000    0.00598   -0.00877
 15 O    -0.01356   -0.00497    0.00611
 16 O     0.01356   -0.00497    0.00611
 17 O     0.00000   -0.01645   -0.00029
 18 O     0.00000   -0.01935   -0.01269
 19 Sn    0.00000    0.00035    0.04034
 20 Ir   -0.00000    0.18800    0.15807
 21 O    -0.06850    0.08913    0.10755
 22 O     0.06850    0.08913    0.10755
 23 O     0.00000   -0.03313   -0.02308
 24 O    -0.00000    0.00044    1.38005
 25 Sn    0.00000   -0.01722   -2.38940
 26 Sn    0.00000   -0.00246    1.40000
 27 O    -2.40873   -0.02105   -0.72973
 28 O     2.40873   -0.02105   -0.72973
 29 O    -0.00000    0.00427   -0.02204
 30 O    -0.00000    0.00692    0.39994
 31 Sn    0.00000   -0.02532    0.70873
 32 Sn    0.00000   -0.10702    0.11680
 33 O    -0.97296   -0.05563    0.02656
 34 O     0.97296   -0.05563    0.02656
 35 O     0.00000   -0.05521   -0.48299
 36 O    -0.00000    0.00768   -0.01418
 37 Sn    0.00000   -0.00683    0.00810
 38 Sn    0.00000   -0.00567    0.01071
 39 O    -0.00146    0.00976   -0.01349
 40 O     0.00146    0.00976   -0.01349
 41 O    -0.00000    0.02907    0.00231
 42 O    -0.00000    0.00975   -0.02099
 43 Sn   -0.00000    0.02537    0.06073
 44 Sn    0.00000   -0.07349   -0.21765
 45 O     0.08589    0.08254   -0.10534
 46 O    -0.08589    0.08254   -0.10534
 47 O    -0.00000    0.00448   -0.03986
 48 O     0.00000   -0.00253    1.41992
 49 Sn   -0.00000    0.01089   -2.39594
 50 Sn    0.00000   -0.00776    1.43847
 51 O    -2.40832    0.02280   -0.72795
 52 O     2.40832    0.02280   -0.72795
 53 O    -0.00000    0.00307    0.03023
 54 O     0.00000   -0.00337    0.34956
 55 Sn   -0.00000    0.01866    0.72010
 56 Sn   -0.00000    0.07667    0.12622
 57 O    -0.98917   -0.01534    0.07277
 58 O     0.98917   -0.01534    0.07277
 59 O    -0.00000    0.03532   -0.40192
 60 O     0.00000   -0.02679    0.00609
 61 Sn    0.00000   -0.01141   -0.00159
 62 Sn    0.00000   -0.00318   -0.01000
 63 O     0.01091   -0.00308   -0.01448
 64 O    -0.01091   -0.00308   -0.01448
 65 O     0.00000   -0.00514    0.03510
 66 O     0.00000    0.00714   -0.00469
 67 Sn    0.00000   -0.01961    0.06491
 68 Sn    0.00000   -0.02309    0.03968
 69 O    -0.02775   -0.00707    0.03778
 70 O     0.02775   -0.00707    0.03778
 71 O    -0.00000    0.02115   -0.02751
 72 N    -0.00000    1.14792   -0.39452
 73 N     0.00000   -1.16090    0.48419
 74 O     0.00000   -0.45142   -0.19968

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn       SnO             
          O   O Ir  O             
       Sn   On    O               
        O     O    Sn   O         
          SnO   O   O             
            O    Sn   O           
        SnO         Sn            
          OSn  Sn   O O           
        O   O     SnO             
         Sn   O     O             
          O Sn  SnO               
       Sn   O O    On   O         
          Sn    O   O             
            O    Sn   O           
        Sn        O               
          O    Sn   O             
                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    2.616469   27.011548    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.602907   27.430228    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.740123   24.150418    ( 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  02:35:19  -2.93   +inf  -457.940377    3      1      
iter:   2  02:37:06  -3.88  -3.96  -457.942885    3      1      
iter:   3  02:38:55  -4.44  -3.98  -457.940671    3      1      
iter:   4  02:40:44  -4.61  -4.04  -457.941458    3      1      
iter:   5  02:42:32  -4.81  -4.21  -457.940981    3      1      
iter:   6  02:44:19  -5.08  -4.35  -457.941056    3      1      
iter:   7  02:46:07  -5.52  -4.53  -457.941620    2      1      
iter:   8  02:47:56  -6.09  -4.72  -457.941545    2      1      
iter:   9  02:49:45  -6.47  -4.76  -457.941292    2      1      
iter:  10  02:51:33  -6.74  -4.97  -457.941147    2      1      
iter:  11  02:53:22  -7.22  -5.11  -457.941267    2      1      
iter:  12  02:55:09  -7.48  -5.21  -457.941046    2      1      

Converged after 12 iterations.

Dipole moment: (-61.896498, -49.177072, -0.411121) |e|*Ang

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

Kinetic:       +780.856863
Potential:     -745.040927
External:        +0.000000
XC:            -513.021622
Entropy (-ST):   -0.321398
Local:          +19.425340
--------------------------
Free energy:   -458.101745
Extrapolated:  -457.941046

Fermi level: -6.81381

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -7.12545    0.21279
  0   319     -7.12494    0.21275
  0   320     -6.79885    0.10281
  0   321     -6.75756    0.08066

  1   318     -7.14290    0.42850
  1   319     -7.12511    0.42552
  1   320     -6.78125    0.18636
  1   321     -6.60689    0.04983



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41615
  1 Sn   -0.00000    0.00632   -2.42735
  2 Sn   -0.00000    0.01032    1.44958
  3 O    -2.38614   -0.00170   -0.71147
  4 O     2.38614   -0.00170   -0.71147
  5 O     0.00000   -0.00818    0.01588
  6 O     0.00000   -0.00377    0.34256
  7 Sn   -0.00000    0.00728    0.70199
  8 Sn   -0.00000    0.01773    0.35536
  9 O    -0.91650    0.05428    0.03157
 10 O     0.91650    0.05428    0.03157
 11 O     0.00000   -0.00591   -0.36812
 12 O    -0.00000    0.00928   -0.00546
 13 Sn   -0.00000    0.01542   -0.01576
 14 Sn   -0.00000    0.00808   -0.00812
 15 O    -0.01342   -0.00531    0.00635
 16 O     0.01342   -0.00531    0.00635
 17 O     0.00000   -0.02012    0.00007
 18 O     0.00000   -0.02298   -0.01334
 19 Sn    0.00000    0.00249    0.03950
 20 Ir   -0.00000    0.22453    0.17397
 21 O    -0.07929    0.10115    0.12265
 22 O     0.07929    0.10115    0.12265
 23 O     0.00000   -0.03754   -0.02345
 24 O    -0.00000    0.00044    1.38011
 25 Sn    0.00000   -0.01722   -2.38886
 26 Sn    0.00000   -0.00246    1.40130
 27 O    -2.40850   -0.02105   -0.72896
 28 O     2.40850   -0.02105   -0.72896
 29 O    -0.00000    0.00427   -0.02192
 30 O    -0.00000    0.00692    0.39966
 31 Sn    0.00000   -0.02517    0.70934
 32 Sn    0.00000   -0.10704    0.11787
 33 O    -0.97293   -0.05578    0.02643
 34 O     0.97293   -0.05578    0.02643
 35 O     0.00000   -0.05506   -0.48354
 36 O    -0.00000    0.00786   -0.01547
 37 Sn    0.00000   -0.00446    0.01046
 38 Sn    0.00000   -0.00659    0.01259
 39 O    -0.00128    0.00917   -0.01442
 40 O     0.00128    0.00917   -0.01442
 41 O    -0.00000    0.03134   -0.00141
 42 O    -0.00000    0.01166   -0.02275
 43 Sn   -0.00000    0.02710    0.05890
 44 Sn    0.00000   -0.08773   -0.21706
 45 O     0.10267    0.09915   -0.12804
 46 O    -0.10267    0.09915   -0.12804
 47 O    -0.00000    0.00686   -0.04015
 48 O     0.00000   -0.00253    1.41999
 49 Sn   -0.00000    0.01088   -2.39540
 50 Sn    0.00000   -0.00776    1.43971
 51 O    -2.40808    0.02280   -0.72717
 52 O     2.40808    0.02280   -0.72717
 53 O    -0.00000    0.00310    0.03037
 54 O     0.00000   -0.00333    0.34940
 55 Sn   -0.00000    0.01840    0.72063
 56 Sn   -0.00000    0.07649    0.12643
 57 O    -0.98914   -0.01518    0.07268
 58 O     0.98914   -0.01518    0.07268
 59 O    -0.00000    0.03556   -0.40219
 60 O     0.00000   -0.02646    0.00648
 61 Sn    0.00000   -0.01474   -0.00112
 62 Sn    0.00000   -0.00443   -0.01076
 63 O     0.01090   -0.00200   -0.01478
 64 O    -0.01090   -0.00200   -0.01478
 65 O     0.00000   -0.00276    0.03759
 66 O    -0.00000    0.00863   -0.00400
 67 Sn    0.00000   -0.02357    0.06360
 68 Sn    0.00000   -0.03541    0.03739
 69 O    -0.02764   -0.00384    0.03697
 70 O     0.02764   -0.00384    0.03697
 71 O    -0.00000    0.02320   -0.02801
 72 N    -0.00000    1.18816   -0.28793
 73 N     0.00000   -1.11198    0.46372
 74 O     0.00000   -0.54369   -0.20556

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                NN                
            O                     
                                  
          OSn   O   SnO           
            O   O                 
        OSn       SnO             
          O   O Ir  O             
       Sn   On    O               
        O     O    Sn   O         
          SnO   O   O             
            O    Sn   O           
        SnO         Sn            
          OSn  Sn   O O           
        O   O     SnO             
         Sn   O     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    2.617806   26.997692    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    1.606452   27.424323    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    1.751058   24.149164    ( 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  03:10:42  -3.17   +inf  -457.940575    3      1      
iter:   2  03:12:32  -4.07  -3.82  -457.930999    3      1      
iter:   3  03:14:21  -4.61  -3.84  -457.936772    3      1      
iter:   4  03:16:09  -4.61  -4.07  -457.934163    3      1      
iter:   5  03:17:58  -5.09  -4.20  -457.934815    2      1      
