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

User:   hao@node506.cluster
Date:   Sat Feb 19 01:18:46 2022
Arch:   x86_64
Pid:    900
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: 147.40 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

                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N                 
          O     N   Sn            
           Sn  OO     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    1.606071   25.829522    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.812963   26.747802    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.025328   25.547964    ( 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  01:21:50  +1.04   +inf  -529.756533    4      1      
iter:   2  01:24:09  -0.10  -0.89  -506.620406    34     1      
iter:   3  01:26:28  +0.08  -0.94  -462.128678    36     1      
iter:   4  01:28:46  +0.14  -1.17  -455.835338    35     1      
iter:   5  01:31:05  -0.48  -1.31  -453.635044    33     1      
iter:   6  01:33:23  -1.22  -1.36  -453.762495    33     1      
iter:   7  01:35:42  -1.31  -1.44  -453.765146    4      1      
iter:   8  01:38:01  -1.62  -1.63  -453.373791    32     1      
iter:   9  01:40:19  -2.17  -2.13  -453.162843    4      1      
iter:  10  01:42:37  -2.10  -2.17  -453.097704    4      1      
iter:  11  01:44:55  -2.24  -2.40  -453.080610    4      1      
iter:  12  01:47:14  -3.02  -2.50  -453.074559    4      1      
iter:  13  01:49:32  -3.24  -2.50  -453.070873    3      1      
iter:  14  01:51:51  -3.23  -2.54  -453.074482    4      1      
iter:  15  01:54:09  -3.62  -2.83  -453.069595    3      1      
iter:  16  01:56:28  -3.49  -2.88  -453.068105    3      1      
iter:  17  01:58:47  -3.77  -3.05  -453.066337    3      1      
iter:  18  02:01:06  -4.31  -3.16  -453.064696    3      1      
iter:  19  02:03:25  -4.62  -3.25  -453.063960    3      1      
iter:  20  02:05:43  -4.75  -3.36  -453.064991    3      1      
iter:  21  02:08:01  -4.80  -3.48  -453.064090    3      1      
iter:  22  02:10:20  -4.95  -3.59  -453.065269    3      1      
iter:  23  02:12:38  -5.33  -3.65  -453.064814    3      1      
iter:  24  02:14:57  -5.16  -3.81  -453.065013    3      1      
iter:  25  02:17:15  -5.45  -4.00  -453.065495    2      1      
iter:  26  02:19:34  -5.92  -4.15  -453.065682    3      1      
iter:  27  02:21:52  -6.31  -4.21  -453.065431    2      1      
iter:  28  02:24:11  -6.68  -4.31  -453.065663    2      1      
iter:  29  02:26:30  -6.70  -4.35  -453.065493    2      1      
iter:  30  02:28:48  -6.95  -4.42  -453.065631    2      1      
iter:  31  02:31:07  -7.04  -4.47  -453.065559    2      1      
iter:  32  02:33:25  -7.31  -4.53  -453.065588    2      1      
iter:  33  02:35:44  -7.26  -4.60  -453.065606    2      1      
iter:  34  02:38:03  -7.38  -4.71  -453.065606    2      1      
iter:  35  02:40:22  -7.60  -4.88  -453.065592    2      1      

Converged after 35 iterations.

Dipole moment: (-61.886917, -58.024050, 0.169262) |e|*Ang

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

Kinetic:       +783.298897
Potential:     -743.054578
External:        +0.000000
XC:            -512.530915
Entropy (-ST):   -0.335883
Local:          +19.388944
--------------------------
Free energy:   -453.233534
Extrapolated:  -453.065592

Fermi level: -6.32488

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64726    0.21372
  0   319     -6.46834    0.17947
  0   320     -6.37413    0.13793
  0   321     -6.35484    0.12763

  1   318     -6.64726    0.42743
  1   319     -6.49148    0.37380
  1   320     -6.37624    0.27806
  1   321     -6.01687    0.01953



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41808
  1 Sn   -0.00000    0.00468   -2.44997
  2 Sn   -0.00000    0.01024    1.43313
  3 O    -2.38204   -0.00095   -0.70472
  4 O     2.38204   -0.00095   -0.70472
  5 O     0.00000   -0.00794    0.04078
  6 O     0.00000   -0.00347    0.36400
  7 Sn    0.00000   -0.00152    0.69242
  8 Sn   -0.00000    0.01632    0.16134
  9 O    -0.93967    0.08813    0.04969
 10 O     0.93967    0.08813    0.04969
 11 O     0.00000   -0.00349   -0.36834
 12 O    -0.00000    0.00786    0.35709
 13 Sn    0.00000   -0.48936    0.01518
 14 Sn    0.00000   -0.00681    0.12447
 15 O     0.04359    0.04328   -0.03370
 16 O    -0.04359    0.04328   -0.03370
 17 O    -0.00000    0.02625    1.10856
 18 O    -0.00000    0.00672   -0.09313
 19 Sn   -0.00000    0.01062   -0.03935
 20 Ir    0.00000   -0.14031   -3.85431
 21 O     0.13009   -0.09252    0.60911
 22 O    -0.13009   -0.09252    0.60911
 23 O    -0.00000    0.01156    0.11274
 24 O    -0.00000    0.00053    1.38113
 25 Sn    0.00000   -0.01568   -2.41165
 26 Sn    0.00000   -0.00183    1.38787
 27 O    -2.40442   -0.02182   -0.72216
 28 O     2.40442   -0.02182   -0.72216
 29 O     0.00000   -0.00218   -0.00317
 30 O     0.00000   -0.00224    0.41675
 31 Sn    0.00000   -0.01775    0.69788
 32 Sn    0.00000   -0.07047    0.11531
 33 O    -0.99691   -0.08857    0.04544
 34 O     0.99691   -0.08857    0.04544
 35 O     0.00000   -0.07301   -0.48857
 36 O     0.00000   -0.02722   -0.04803
 37 Sn   -0.00000    0.48089    0.00834
 38 Sn   -0.00000    0.07376    0.08766
 39 O     0.05317   -0.03069   -0.04518
 40 O    -0.05317   -0.03069   -0.04518
 41 O     0.00000   -0.01405   -0.12433
 42 O    -0.00000    0.00447   -0.05925
 43 Sn    0.00000   -0.02558   -0.04277
 44 Sn    0.00000   -0.08007   -0.15298
 45 O     0.13409    0.12038    0.67824
 46 O    -0.13409    0.12038    0.67824
 47 O     0.00000    0.00285    0.06224
 48 O     0.00000   -0.00262    1.42099
 49 Sn   -0.00000    0.01096   -2.41371
 50 Sn    0.00000   -0.00832    1.42660
 51 O    -2.40412    0.02281   -0.72113
 52 O     2.40412    0.02281   -0.72113
 53 O    -0.00000    0.00934    0.04897
 54 O    -0.00000    0.00551    0.36592
 55 Sn   -0.00000    0.01982    0.71736
 56 Sn   -0.00000    0.04129    0.12948
 57 O    -0.98406   -0.01637    0.07197
 58 O     0.98406   -0.01637    0.07197
 59 O    -0.00000    0.05103   -0.40853
 60 O    -0.00000    0.00546   -0.03865
 61 Sn   -0.00000    0.00966    0.08745
 62 Sn    0.00000   -0.06970    0.08916
 63 O     0.00510   -0.01089   -0.04149
 64 O    -0.00510   -0.01089   -0.04149
 65 O    -0.00000    0.00733   -0.13838
 66 O     0.00000   -0.01154   -0.06696
 67 Sn   -0.00000    0.02143    0.00557
 68 Sn   -0.00000    0.17864    0.17996
 69 O     0.04255   -0.03023    0.02991
 70 O    -0.04255   -0.03023    0.02991
 71 O     0.00000   -0.02331    0.04843
 72 N     0.00000   -0.41408    0.67354
 73 N    -0.00000    0.78861   -0.29521
 74 O     0.00000   -0.37770   -0.30480

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N                 
          O     N   Sn            
           Sn  OO     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    1.604459   25.832781    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.816968   26.747303    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.024518   25.546153    ( 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  02:45:30  -3.84   +inf  -453.081840    4      1      
iter:   2  02:47:49  -4.44  -3.37  -453.069963    4      1      
iter:   3  02:50:07  -4.85  -3.44  -453.073190    3      1      
iter:   4  02:52:26  -4.69  -3.79  -453.072113    3      1      
iter:   5  02:54:45  -5.09  -4.04  -453.072876    3      1      
iter:   6  02:57:03  -5.20  -4.11  -453.071358    3      1      
iter:   7  02:59:21  -5.36  -4.33  -453.071075    3      1      
iter:   8  03:01:40  -5.66  -4.28  -453.071530    3      1      
iter:   9  03:04:00  -6.37  -4.49  -453.071499    2      1      
iter:  10  03:06:19  -6.39  -4.57  -453.071552    3      1      
iter:  11  03:08:37  -6.63  -4.78  -453.071543    2      1      
iter:  12  03:10:56  -7.05  -4.88  -453.071547    2      1      
iter:  13  03:13:14  -7.22  -4.95  -453.071435    3      1      
iter:  14  03:15:33  -7.86  -5.27  -453.071451    2      1      

Converged after 14 iterations.

Dipole moment: (-61.886858, -57.940405, 0.170483) |e|*Ang

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

Kinetic:       +783.723757
Potential:     -743.384203
External:        +0.000000
XC:            -512.631281
Entropy (-ST):   -0.335871
Local:          +19.388211
--------------------------
Free energy:   -453.239386
Extrapolated:  -453.071451

Fermi level: -6.32404

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64649    0.21372
  0   319     -6.46745    0.17945
  0   320     -6.37328    0.13793
  0   321     -6.35402    0.12764

  1   318     -6.64650    0.42744
  1   319     -6.49059    0.37377
  1   320     -6.37538    0.27805
  1   321     -6.01608    0.01954



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41584
  1 Sn   -0.00000    0.00468   -2.44995
  2 Sn   -0.00000    0.01026    1.42948
  3 O    -2.38271   -0.00094   -0.70583
  4 O     2.38271   -0.00094   -0.70583
  5 O     0.00000   -0.00795    0.04109
  6 O     0.00000   -0.00348    0.36353
  7 Sn    0.00000   -0.00151    0.69211
  8 Sn   -0.00000    0.01633    0.16172
  9 O    -0.93919    0.08807    0.05002
 10 O     0.93919    0.08807    0.05002
 11 O     0.00000   -0.00349   -0.36779
 12 O    -0.00000    0.00784    0.35622
 13 Sn    0.00000   -0.48947    0.01504
 14 Sn    0.00000   -0.00679    0.12374
 15 O     0.04354    0.04332   -0.03360
 16 O    -0.04354    0.04332   -0.03360
 17 O    -0.00000    0.02690    1.10865
 18 O    -0.00000    0.00676   -0.09278
 19 Sn   -0.00000    0.00975   -0.03758
 20 Ir    0.00000   -0.14339   -3.85377
 21 O     0.13123   -0.09153    0.61079
 22 O    -0.13123   -0.09153    0.61079
 23 O    -0.00000    0.01212    0.11431
 24 O    -0.00000    0.00053    1.37890
 25 Sn    0.00000   -0.01569   -2.41161
 26 Sn    0.00000   -0.00185    1.38421
 27 O    -2.40506   -0.02181   -0.72326
 28 O     2.40506   -0.02181   -0.72326
 29 O     0.00000   -0.00219   -0.00291
 30 O     0.00000   -0.00228    0.41627
 31 Sn    0.00000   -0.01778    0.69758
 32 Sn    0.00000   -0.07039    0.11573
 33 O    -0.99641   -0.08851    0.04577
 34 O     0.99641   -0.08851    0.04577
 35 O     0.00000   -0.07294   -0.48798
 36 O     0.00000   -0.02729   -0.04891
 37 Sn   -0.00000    0.48092    0.00822
 38 Sn   -0.00000    0.07412    0.08704
 39 O     0.05308   -0.03064   -0.04505
 40 O    -0.05308   -0.03064   -0.04505
 41 O     0.00000   -0.01350   -0.12318
 42 O    -0.00000    0.00479   -0.05823
 43 Sn    0.00000   -0.02531   -0.04160
 44 Sn    0.00000   -0.07954   -0.14874
 45 O     0.13552    0.11974    0.68075
 46 O    -0.13552    0.11974    0.68075
 47 O     0.00000    0.00239    0.06296
 48 O     0.00000   -0.00263    1.41872
 49 Sn   -0.00000    0.01097   -2.41369
 50 Sn    0.00000   -0.00832    1.42295
 51 O    -2.40477    0.02280   -0.72225
 52 O     2.40477    0.02280   -0.72225
 53 O    -0.00000    0.00936    0.04922
 54 O    -0.00000    0.00556    0.36540
 55 Sn   -0.00000    0.01984    0.71719
 56 Sn   -0.00000    0.04121    0.12989
 57 O    -0.98368   -0.01637    0.07240
 58 O     0.98368   -0.01637    0.07240
 59 O    -0.00000    0.05096   -0.40793
 60 O    -0.00000    0.00552   -0.03965
 61 Sn   -0.00000    0.00968    0.08821
 62 Sn    0.00000   -0.07011    0.08874
 63 O     0.00485   -0.01095   -0.04110
 64 O    -0.00485   -0.01095   -0.04110
 65 O    -0.00000    0.00674   -0.13726
 66 O     0.00000   -0.01190   -0.06608
 67 Sn   -0.00000    0.02202    0.00678
 68 Sn   -0.00000    0.17844    0.18336
 69 O     0.04408   -0.03013    0.03121
 70 O    -0.04408   -0.03013    0.03121
 71 O     0.00000   -0.02321    0.04830
 72 N     0.00000   -0.16043    0.36427
 73 N    -0.00000    0.52530   -0.00245
 74 O     0.00000   -0.35873   -0.30058

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N                 
          O     N   Sn            
           Sn  OO     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    1.603867   25.834503    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.819556   26.747671    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.023082   25.544562    ( 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  03:37:06  -4.30   +inf  -453.076733    3      1      
iter:   2  03:39:27  -5.02  -3.79  -453.073229    3      1      
iter:   3  03:41:44  -5.35  -3.86  -453.075049    3      1      
iter:   4  03:44:04  -5.20  -4.11  -453.074657    3      1      
iter:   5  03:46:22  -5.73  -4.39  -453.074398    3      1      
iter:   6  03:48:41  -5.71  -4.55  -453.074056    3      1      
iter:   7  03:51:01  -5.90  -4.57  -453.074362    3      1      
iter:   8  03:53:21  -6.39  -4.79  -453.074358    2      1      
iter:   9  03:55:41  -6.98  -4.89  -453.074401    2      1      
iter:  10  03:58:00  -7.11  -4.95  -453.074211    2      1      
iter:  11  04:00:21  -7.39  -5.08  -453.074319    2      1      
iter:  12  04:02:40  -7.77  -5.33  -453.074315    2      1      

Converged after 12 iterations.

Dipole moment: (-61.886844, -57.816976, 0.171331) |e|*Ang

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

Kinetic:       +783.855368
Potential:     -743.500001
External:        +0.000000
XC:            -512.649356
Entropy (-ST):   -0.335866
Local:          +19.387608
--------------------------
Free energy:   -453.242248
Extrapolated:  -453.074315

Fermi level: -6.32338

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64588    0.21373
  0   319     -6.46676    0.17944
  0   320     -6.37260    0.13792
  0   321     -6.35338    0.12766

  1   318     -6.64588    0.42745
  1   319     -6.48990    0.37375
  1   320     -6.37471    0.27803
  1   321     -6.01548    0.01955



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41635
  1 Sn   -0.00000    0.00468   -2.44987
  2 Sn   -0.00000    0.01026    1.42968
  3 O    -2.38288   -0.00093   -0.70569
  4 O     2.38288   -0.00093   -0.70569
  5 O     0.00000   -0.00795    0.04120
  6 O     0.00000   -0.00348    0.36363
  7 Sn    0.00000   -0.00151    0.69211
  8 Sn   -0.00000    0.01632    0.16171
  9 O    -0.93919    0.08808    0.05007
 10 O     0.93919    0.08808    0.05007
 11 O     0.00000   -0.00349   -0.36783
 12 O    -0.00000    0.00782    0.35614
 13 Sn    0.00000   -0.48935    0.01523
 14 Sn    0.00000   -0.00680    0.12392
 15 O     0.04356    0.04338   -0.03369
 16 O    -0.04356    0.04338   -0.03369
 17 O    -0.00000    0.02744    1.10904
 18 O    -0.00000    0.00677   -0.09287
 19 Sn   -0.00000    0.00959   -0.03798
 20 Ir    0.00000   -0.14686   -3.85441
 21 O     0.13098   -0.09100    0.60901
 22 O    -0.13098   -0.09100    0.60901
 23 O    -0.00000    0.01282    0.11316
 24 O    -0.00000    0.00053    1.37941
 25 Sn    0.00000   -0.01569   -2.41153
 26 Sn    0.00000   -0.00185    1.38442
 27 O    -2.40523   -0.02182   -0.72312
 28 O     2.40523   -0.02182   -0.72312
 29 O     0.00000   -0.00220   -0.00281
 30 O     0.00000   -0.00229    0.41636
 31 Sn    0.00000   -0.01778    0.69756
 32 Sn    0.00000   -0.07038    0.11566
 33 O    -0.99640   -0.08851    0.04581
 34 O     0.99640   -0.08851    0.04581
 35 O     0.00000   -0.07295   -0.48805
 36 O     0.00000   -0.02731   -0.04901
 37 Sn   -0.00000    0.48073    0.00834
 38 Sn   -0.00000    0.07411    0.08716
 39 O     0.05303   -0.03067   -0.04515
 40 O    -0.05303   -0.03067   -0.04515
 41 O     0.00000   -0.01353   -0.12319
 42 O    -0.00000    0.00474   -0.05829
 43 Sn    0.00000   -0.02529   -0.04294
 44 Sn    0.00000   -0.07920   -0.15057
 45 O     0.13545    0.11973    0.67970
 46 O    -0.13545    0.11973    0.67970
 47 O     0.00000    0.00231    0.06227
 48 O     0.00000   -0.00262    1.41923
 49 Sn   -0.00000    0.01097   -2.41363
 50 Sn    0.00000   -0.00832    1.42315
 51 O    -2.40494    0.02280   -0.72210
 52 O     2.40494    0.02280   -0.72210
 53 O    -0.00000    0.00936    0.04933
 54 O    -0.00000    0.00557    0.36550
 55 Sn   -0.00000    0.01983    0.71719
 56 Sn   -0.00000    0.04121    0.12982
 57 O    -0.98369   -0.01637    0.07244
 58 O     0.98369   -0.01637    0.07244
 59 O    -0.00000    0.05097   -0.40799
 60 O    -0.00000    0.00554   -0.03975
 61 Sn   -0.00000    0.00970    0.08824
 62 Sn    0.00000   -0.07009    0.08892
 63 O     0.00485   -0.01097   -0.04122
 64 O    -0.00485   -0.01097   -0.04122
 65 O    -0.00000    0.00680   -0.13734
 66 O     0.00000   -0.01185   -0.06637
 67 Sn   -0.00000    0.02217    0.00607
 68 Sn   -0.00000    0.17883    0.18300
 69 O     0.04418   -0.03025    0.03032
 70 O    -0.04418   -0.03025    0.03032
 71 O     0.00000   -0.02365    0.04712
 72 N     0.00000   -0.07701    0.23645
 73 N    -0.00000    0.39906    0.08912
 74 O     0.00000   -0.31587   -0.27051

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N                 
          O     N   Sn            
           Sn  OO     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    1.604108   25.834796    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.820846   26.748847    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.021122   25.543199    ( 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  04:28:35  -4.58   +inf  -453.075038    3      1      
iter:   2  04:30:53  -5.34  -3.78  -453.078891    3      1      
iter:   3  04:33:12  -5.76  -3.83  -453.076484    3      1      
iter:   4  04:35:32  -5.40  -4.16  -453.075418    3      1      
iter:   5  04:37:50  -5.82  -4.39  -453.076202    3      1      
iter:   6  04:40:09  -5.68  -4.51  -453.075991    3      1      
iter:   7  04:42:28  -6.09  -4.72  -453.075884    3      1      
iter:   8  04:44:46  -6.43  -4.83  -453.075821    2      1      
iter:   9  04:47:05  -7.14  -4.98  -453.075837    2      1      
iter:  10  04:49:24  -7.40  -5.05  -453.075780    2      1      

Converged after 10 iterations.

Dipole moment: (-61.886792, -57.660199, 0.173595) |e|*Ang

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

Kinetic:       +783.645289
Potential:     -743.346241
External:        +0.000000
XC:            -512.591596
Entropy (-ST):   -0.336018
Local:          +19.384777
--------------------------
Free energy:   -453.243789
Extrapolated:  -453.075780

Fermi level: -6.32188

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64387    0.21368
  0   319     -6.46538    0.17948
  0   320     -6.37121    0.13798
  0   321     -6.35160    0.12750

  1   318     -6.64386    0.42737
  1   319     -6.48852    0.37382
  1   320     -6.37332    0.27815
  1   321     -6.01384    0.01952



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41627
  1 Sn   -0.00000    0.00469   -2.44961
  2 Sn   -0.00000    0.01026    1.43015
  3 O    -2.38276   -0.00094   -0.70533
  4 O     2.38276   -0.00094   -0.70533
  5 O     0.00000   -0.00795    0.04124
  6 O     0.00000   -0.00348    0.36356
  7 Sn    0.00000   -0.00153    0.69206
  8 Sn   -0.00000    0.01632    0.16189
  9 O    -0.93921    0.08810    0.04999
 10 O     0.93921    0.08810    0.04999
 11 O     0.00000   -0.00349   -0.36789
 12 O    -0.00000    0.00781    0.35616
 13 Sn    0.00000   -0.48936    0.01502
 14 Sn    0.00000   -0.00678    0.12352
 15 O     0.04354    0.04336   -0.03371
 16 O    -0.04354    0.04336   -0.03371
 17 O    -0.00000    0.02777    1.10902
 18 O    -0.00000    0.00680   -0.09337
 19 Sn   -0.00000    0.00972   -0.03701
 20 Ir    0.00000   -0.14959   -3.85102
 21 O     0.13083   -0.09041    0.60770
 22 O    -0.13083   -0.09041    0.60770
 23 O    -0.00000    0.01317    0.11385
 24 O    -0.00000    0.00053    1.37932
 25 Sn    0.00000   -0.01569   -2.41128
 26 Sn    0.00000   -0.00184    1.38486
 27 O    -2.40512   -0.02182   -0.72277
 28 O     2.40512   -0.02182   -0.72277
 29 O     0.00000   -0.00219   -0.00274
 30 O     0.00000   -0.00230    0.41629
 31 Sn    0.00000   -0.01776    0.69752
 32 Sn    0.00000   -0.07036    0.11577
 33 O    -0.99643   -0.08854    0.04573
 34 O     0.99643   -0.08854    0.04573
 35 O     0.00000   -0.07296   -0.48808
 36 O     0.00000   -0.02729   -0.04892
 37 Sn   -0.00000    0.48074    0.00814
 38 Sn   -0.00000    0.07405    0.08683
 39 O     0.05296   -0.03062   -0.04517
 40 O    -0.05296   -0.03062   -0.04517
 41 O     0.00000   -0.01351   -0.12298
 42 O    -0.00000    0.00483   -0.05852
 43 Sn    0.00000   -0.02508   -0.04359
 44 Sn    0.00000   -0.07891   -0.15229
 45 O     0.13546    0.11968    0.67855
 46 O    -0.13546    0.11968    0.67855
 47 O     0.00000    0.00241    0.06221
 48 O     0.00000   -0.00264    1.41914
 49 Sn   -0.00000    0.01097   -2.41335
 50 Sn    0.00000   -0.00833    1.42361
 51 O    -2.40482    0.02280   -0.72175
 52 O     2.40482    0.02280   -0.72175
 53 O    -0.00000    0.00936    0.04940
 54 O    -0.00000    0.00557    0.36544
 55 Sn   -0.00000    0.01984    0.71720
 56 Sn   -0.00000    0.04118    0.12993
 57 O    -0.98370   -0.01636    0.07238
 58 O     0.98370   -0.01636    0.07238
 59 O    -0.00000    0.05099   -0.40800
 60 O    -0.00000    0.00553   -0.03964
 61 Sn   -0.00000    0.00971    0.08776
 62 Sn    0.00000   -0.07005    0.08854
 63 O     0.00481   -0.01099   -0.04124
 64 O    -0.00481   -0.01099   -0.04124
 65 O    -0.00000    0.00675   -0.13728
 66 O     0.00000   -0.01199   -0.06707
 67 Sn   -0.00000    0.02190    0.00550
 68 Sn   -0.00000    0.17918    0.18301
 69 O     0.04457   -0.03054    0.02933
 70 O    -0.04457   -0.03054    0.02933
 71 O     0.00000   -0.02400    0.04735
 72 N     0.00000   -0.14681    0.26106
 73 N    -0.00000    0.39412    0.00683
 74 O     0.00000   -0.24453   -0.21892

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N                 
          O     N   Sn            
           Sn  OO     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    1.602143   25.837857    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.824824   26.748409    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.020439   25.541496    ( 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  05:22:34  -3.85   +inf  -453.091592    3      1      
iter:   2  05:24:53  -4.37  -3.29  -453.075944    4      1      
iter:   3  05:27:12  -4.80  -3.37  -453.079519    4      1      
iter:   4  05:29:32  -4.71  -3.79  -453.078006    3      1      
iter:   5  05:31:51  -4.99  -3.97  -453.079154    3      1      
iter:   6  05:34:09  -5.22  -4.10  -453.077729    3      1      
iter:   7  05:36:29  -5.45  -4.35  -453.077225    3      1      
iter:   8  05:38:48  -5.60  -4.28  -453.077673    3      1      
iter:   9  05:41:08  -6.29  -4.48  -453.077658    2      1      
iter:  10  05:43:28  -6.28  -4.55  -453.077757    3      1      
iter:  11  05:45:46  -6.55  -4.77  -453.077773    2      1      
iter:  12  05:48:05  -7.01  -4.87  -453.077754    2      1      
iter:  13  05:50:25  -7.29  -4.95  -453.077679    2      1      
iter:  14  05:52:43  -7.37  -5.25  -453.077637    2      1      
iter:  15  05:55:02  -8.06  -5.37  -453.077664    2      1      

Converged after 15 iterations.

Dipole moment: (-61.886829, -57.587076, 0.173288) |e|*Ang

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

Kinetic:       +784.201390
Potential:     -743.792346
External:        +0.000000
XC:            -512.706410
Entropy (-ST):   -0.335921
Local:          +19.387662
--------------------------
Free energy:   -453.245625
Extrapolated:  -453.077664

Fermi level: -6.32159

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64415    0.21373
  0   319     -6.46494    0.17943
  0   320     -6.37077    0.13790
  0   321     -6.35174    0.12773

  1   318     -6.64416    0.42746
  1   319     -6.48809    0.37373
  1   320     -6.37288    0.27799
  1   321     -6.01393    0.01959



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41599
  1 Sn   -0.00000    0.00468   -2.44978
  2 Sn   -0.00000    0.01026    1.42997
  3 O    -2.38259   -0.00094   -0.70563
  4 O     2.38259   -0.00094   -0.70563
  5 O     0.00000   -0.00795    0.04106
  6 O     0.00000   -0.00348    0.36345
  7 Sn    0.00000   -0.00151    0.69218
  8 Sn   -0.00000    0.01632    0.16180
  9 O    -0.93921    0.08808    0.05001
 10 O     0.93921    0.08808    0.05001
 11 O     0.00000   -0.00350   -0.36783
 12 O    -0.00000    0.00778    0.35618
 13 Sn    0.00000   -0.48951    0.01505
 14 Sn    0.00000   -0.00675    0.12373
 15 O     0.04360    0.04340   -0.03359
 16 O    -0.04360    0.04340   -0.03359
 17 O    -0.00000    0.02843    1.10831
 18 O    -0.00000    0.00683   -0.09291
 19 Sn   -0.00000    0.00936   -0.03600
 20 Ir    0.00000   -0.15190   -3.85441
 21 O     0.13075   -0.09017    0.60899
 22 O    -0.13075   -0.09017    0.60899
 23 O    -0.00000    0.01364    0.11481
 24 O    -0.00000    0.00053    1.37905
 25 Sn    0.00000   -0.01569   -2.41144
 26 Sn    0.00000   -0.00185    1.38469
 27 O    -2.40494   -0.02181   -0.72306
 28 O     2.40494   -0.02181   -0.72306
 29 O     0.00000   -0.00220   -0.00295
 30 O     0.00000   -0.00229    0.41618
 31 Sn    0.00000   -0.01777    0.69766
 32 Sn    0.00000   -0.07038    0.11577
 33 O    -0.99643   -0.08852    0.04575
 34 O     0.99643   -0.08852    0.04575
 35 O     0.00000   -0.07295   -0.48805
 36 O     0.00000   -0.02730   -0.04892
 37 Sn   -0.00000    0.48077    0.00830
 38 Sn   -0.00000    0.07409    0.08695
 39 O     0.05299   -0.03064   -0.04502
 40 O    -0.05299   -0.03064   -0.04502
 41 O     0.00000   -0.01355   -0.12304
 42 O    -0.00000    0.00475   -0.05822
 43 Sn    0.00000   -0.02549   -0.04274
 44 Sn    0.00000   -0.07875   -0.15014
 45 O     0.13563    0.11970    0.68076
 46 O    -0.13563    0.11970    0.68076
 47 O     0.00000    0.00190    0.06345
 48 O     0.00000   -0.00263    1.41887
 49 Sn   -0.00000    0.01097   -2.41352
 50 Sn    0.00000   -0.00832    1.42344
 51 O    -2.40465    0.02280   -0.72205
 52 O     2.40465    0.02280   -0.72205
 53 O    -0.00000    0.00936    0.04919
 54 O    -0.00000    0.00557    0.36532
 55 Sn   -0.00000    0.01983    0.71729
 56 Sn   -0.00000    0.04120    0.12994
 57 O    -0.98370   -0.01636    0.07238
 58 O     0.98370   -0.01636    0.07238
 59 O    -0.00000    0.05098   -0.40797
 60 O    -0.00000    0.00553   -0.03966
 61 Sn   -0.00000    0.00972    0.08812
 62 Sn    0.00000   -0.07012    0.08886
 63 O     0.00484   -0.01100   -0.04113
 64 O    -0.00484   -0.01100   -0.04113
 65 O    -0.00000    0.00678   -0.13738
 66 O     0.00000   -0.01193   -0.06672
 67 Sn   -0.00000    0.02263    0.00680
 68 Sn   -0.00000    0.17943    0.18444
 69 O     0.04419   -0.03039    0.03078
 70 O    -0.04419   -0.03039    0.03078
 71 O     0.00000   -0.02373    0.04758
 72 N    -0.00000    0.14923   -0.07240
 73 N    -0.00000    0.09928    0.33569
 74 O     0.00000   -0.23813   -0.22354

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N                 
          O     N   Sn            
           Sn  OO     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    1.602576   25.838026    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.826770   26.750751    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.017029   25.539033    ( 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  06:16:35  -4.08   +inf  -453.079350    3      1      
iter:   2  06:18:53  -4.76  -3.46  -453.087938    4      1      
iter:   3  06:21:12  -5.28  -3.51  -453.081821    3      1      
iter:   4  06:23:32  -4.84  -3.84  -453.078384    3      1      
iter:   5  06:25:51  -5.31  -4.03  -453.079785    3      1      
iter:   6  06:28:11  -5.17  -4.21  -453.079869    3      1      
iter:   7  06:30:30  -5.70  -4.42  -453.079885    2      1      
iter:   8  06:32:49  -5.72  -4.44  -453.079383    3      1      
iter:   9  06:35:08  -6.41  -4.67  -453.079438    2      1      
iter:  10  06:37:27  -6.88  -4.77  -453.079430    2      1      
iter:  11  06:39:45  -6.93  -4.93  -453.079392    2      1      
iter:  12  06:42:04  -7.15  -5.07  -453.079482    2      1      
iter:  13  06:44:22  -7.92  -5.27  -453.079458    2      1      

Converged after 13 iterations.

Dipole moment: (-61.886740, -57.312660, 0.176103) |e|*Ang

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

Kinetic:       +783.780566
Potential:     -743.488548
External:        +0.000000
XC:            -512.587783
Entropy (-ST):   -0.335951
Local:          +19.384282
--------------------------
Free energy:   -453.247434
Extrapolated:  -453.079458

Fermi level: -6.31936

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64184    0.21372
  0   319     -6.46271    0.17943
  0   320     -6.36858    0.13792
  0   321     -6.34940    0.12767

  1   318     -6.64185    0.42745
  1   319     -6.48586    0.37373
  1   320     -6.37069    0.27803
  1   321     -6.01166    0.01958



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41700
  1 Sn   -0.00000    0.00469   -2.44907
  2 Sn   -0.00000    0.01026    1.43140
  3 O    -2.38269   -0.00093   -0.70514
  4 O     2.38269   -0.00093   -0.70514
  5 O     0.00000   -0.00794    0.04103
  6 O     0.00000   -0.00348    0.36348
  7 Sn    0.00000   -0.00154    0.69219
  8 Sn   -0.00000    0.01631    0.16181
  9 O    -0.93924    0.08809    0.05009
 10 O     0.93924    0.08809    0.05009
 11 O     0.00000   -0.00350   -0.36786
 12 O    -0.00000    0.00776    0.35607
 13 Sn    0.00000   -0.48943    0.01524
 14 Sn    0.00000   -0.00674    0.12373
 15 O     0.04359    0.04338   -0.03365
 16 O    -0.04359    0.04338   -0.03365
 17 O    -0.00000    0.02899    1.10939
 18 O    -0.00000    0.00687   -0.09334
 19 Sn   -0.00000    0.00929   -0.03850
 20 Ir    0.00000   -0.15599   -3.85589
 21 O     0.13043   -0.08926    0.60449
 22 O    -0.13043   -0.08926    0.60449
 23 O    -0.00000    0.01479    0.11260
 24 O    -0.00000    0.00053    1.38006
 25 Sn    0.00000   -0.01569   -2.41073
 26 Sn    0.00000   -0.00184    1.38613
 27 O    -2.40505   -0.02182   -0.72257
 28 O     2.40505   -0.02182   -0.72257
 29 O     0.00000   -0.00220   -0.00295
 30 O     0.00000   -0.00230    0.41621
 31 Sn    0.00000   -0.01774    0.69765
 32 Sn    0.00000   -0.07032    0.11562
 33 O    -0.99646   -0.08853    0.04583
 34 O     0.99646   -0.08853    0.04583
 35 O     0.00000   -0.07296   -0.48806
 36 O     0.00000   -0.02728   -0.04884
 37 Sn   -0.00000    0.48064    0.00849
 38 Sn   -0.00000    0.07398    0.08692
 39 O     0.05291   -0.03058   -0.04508
 40 O    -0.05291   -0.03058   -0.04508
 41 O     0.00000   -0.01362   -0.12272
 42 O    -0.00000    0.00478   -0.05826
 43 Sn    0.00000   -0.02529   -0.04649
 44 Sn    0.00000   -0.07815   -0.15658
 45 O     0.13536    0.11956    0.67714
 46 O    -0.13536    0.11956    0.67714
 47 O     0.00000    0.00227    0.06157
 48 O     0.00000   -0.00262    1.41987
 49 Sn   -0.00000    0.01097   -2.41279
 50 Sn    0.00000   -0.00833    1.42487
 51 O    -2.40476    0.02280   -0.72155
 52 O     2.40476    0.02280   -0.72155
 53 O    -0.00000    0.00936    0.04918
 54 O    -0.00000    0.00558    0.36536
 55 Sn   -0.00000    0.01983    0.71740
 56 Sn   -0.00000    0.04115    0.12978
 57 O    -0.98374   -0.01636    0.07249
 58 O     0.98374   -0.01636    0.07249
 59 O    -0.00000    0.05100   -0.40797
 60 O    -0.00000    0.00552   -0.03956
 61 Sn   -0.00000    0.00972    0.08781
 62 Sn    0.00000   -0.07003    0.08889
 63 O     0.00482   -0.01101   -0.04122
 64 O    -0.00482   -0.01101   -0.04122
 65 O    -0.00000    0.00686   -0.13720
 66 O     0.00000   -0.01202   -0.06715
 67 Sn   -0.00000    0.02253    0.00383
 68 Sn   -0.00000    0.17982    0.18081
 69 O     0.04493   -0.03076    0.02816
 70 O    -0.04493   -0.03076    0.02816
 71 O     0.00000   -0.02503    0.04538
 72 N     0.00000   -0.00635    0.01369
 73 N    -0.00000    0.10430    0.14331
 74 O     0.00000   -0.09025   -0.10863

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N                 
          O     N   Sn            
           Sn  OO     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    1.600371   25.841230    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.831141   26.750854    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.015905   25.536886    ( 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  07:12:47  -3.80   +inf  -453.089457    4      1      
iter:   2  07:15:07  -4.42  -3.36  -453.077441    4      1      
iter:   3  07:17:26  -4.84  -3.43  -453.080655    3      1      
iter:   4  07:19:45  -4.63  -3.77  -453.079506    3      1      
iter:   5  07:22:03  -5.07  -4.02  -453.080264    3      1      
iter:   6  07:24:23  -5.16  -4.09  -453.078670    3      1      
iter:   7  07:26:42  -5.30  -4.30  -453.078377    3      1      
iter:   8  07:29:01  -5.62  -4.26  -453.078820    3      1      
iter:   9  07:31:20  -6.35  -4.48  -453.078805    2      1      
iter:  10  07:33:39  -6.36  -4.55  -453.078906    3      1      
iter:  11  07:35:58  -6.60  -4.76  -453.078885    2      1      
iter:  12  07:38:16  -7.01  -4.85  -453.078887    2      1      
iter:  13  07:40:35  -7.17  -4.93  -453.078775    3      1      
iter:  14  07:42:54  -7.75  -5.19  -453.078795    2      1      

Converged after 14 iterations.

Dipole moment: (-61.886830, -57.203012, 0.176805) |e|*Ang

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

Kinetic:       +784.296304
Potential:     -743.903484
External:        +0.000000
XC:            -512.689772
Entropy (-ST):   -0.335956
Local:          +19.386135
--------------------------
Free energy:   -453.246773
Extrapolated:  -453.078795

Fermi level: -6.31873

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64135    0.21374
  0   319     -6.46204    0.17942
  0   320     -6.36788    0.13788
  0   321     -6.34895    0.12777

  1   318     -6.64136    0.42747
  1   319     -6.48519    0.37371
  1   320     -6.36998    0.27795
  1   321     -6.01125    0.01963



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41578
  1 Sn   -0.00000    0.00468   -2.45000
  2 Sn   -0.00000    0.01026    1.42937
  3 O    -2.38275   -0.00094   -0.70602
  4 O     2.38275   -0.00094   -0.70602
  5 O     0.00000   -0.00795    0.04102
  6 O     0.00000   -0.00348    0.36353
  7 Sn    0.00000   -0.00150    0.69209
  8 Sn   -0.00000    0.01630    0.16169
  9 O    -0.93916    0.08805    0.05003
 10 O     0.93916    0.08805    0.05003
 11 O     0.00000   -0.00349   -0.36777
 12 O    -0.00000    0.00775    0.35611
 13 Sn    0.00000   -0.48959    0.01507
 14 Sn    0.00000   -0.00676    0.12374
 15 O     0.04362    0.04344   -0.03359
 16 O    -0.04362    0.04344   -0.03359
 17 O    -0.00000    0.02967    1.10770
 18 O    -0.00000    0.00691   -0.09229
 19 Sn   -0.00000    0.00872   -0.03506
 20 Ir    0.00000   -0.15854   -3.85475
 21 O     0.13076   -0.08962    0.60849
 22 O    -0.13076   -0.08962    0.60849
 23 O    -0.00000    0.01513    0.11517
 24 O    -0.00000    0.00053    1.37884
 25 Sn    0.00000   -0.01569   -2.41165
 26 Sn    0.00000   -0.00185    1.38411
 27 O    -2.40510   -0.02181   -0.72345
 28 O     2.40510   -0.02181   -0.72345
 29 O     0.00000   -0.00219   -0.00299
 30 O     0.00000   -0.00228    0.41626
 31 Sn    0.00000   -0.01778    0.69755
 32 Sn    0.00000   -0.07040    0.11572
 33 O    -0.99639   -0.08849    0.04578
 34 O     0.99639   -0.08849    0.04578
 35 O     0.00000   -0.07292   -0.48798
 36 O     0.00000   -0.02729   -0.04892
 37 Sn   -0.00000    0.48066    0.00830
 38 Sn   -0.00000    0.07415    0.08694
 39 O     0.05288   -0.03056   -0.04499
 40 O    -0.05288   -0.03056   -0.04499
 41 O     0.00000   -0.01347   -0.12296
 42 O    -0.00000    0.00466   -0.05748
 43 Sn    0.00000   -0.02549   -0.04327
 44 Sn    0.00000   -0.07826   -0.14957
 45 O     0.13602    0.12037    0.68211
 46 O    -0.13602    0.12037    0.68211
 47 O     0.00000    0.00131    0.06402
 48 O     0.00000   -0.00263    1.41867
 49 Sn   -0.00000    0.01097   -2.41375
 50 Sn    0.00000   -0.00832    1.42284
 51 O    -2.40481    0.02280   -0.72244
 52 O     2.40481    0.02280   -0.72244
 53 O    -0.00000    0.00936    0.04914
 54 O    -0.00000    0.00556    0.36541
 55 Sn   -0.00000    0.01982    0.71714
 56 Sn   -0.00000    0.04123    0.12988
 57 O    -0.98368   -0.01637    0.07241
 58 O     0.98368   -0.01637    0.07241
 59 O    -0.00000    0.05096   -0.40788
 60 O    -0.00000    0.00552   -0.03968
 61 Sn   -0.00000    0.00974    0.08835
 62 Sn    0.00000   -0.07018    0.08906
 63 O     0.00486   -0.01106   -0.04104
 64 O    -0.00486   -0.01106   -0.04104
 65 O    -0.00000    0.00672   -0.13739
 66 O     0.00000   -0.01193   -0.06649
 67 Sn   -0.00000    0.02330    0.00717
 68 Sn   -0.00000    0.17987    0.18514
 69 O     0.04404   -0.03058    0.03137
 70 O    -0.04404   -0.03058    0.03137
 71 O     0.00000   -0.02421    0.04655
 72 N    -0.00000    0.29588   -0.36641
 73 N     0.00000   -0.23344    0.50407
 74 O     0.00000   -0.05208   -0.08917

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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    1.599420   25.842149    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.833483   26.752556    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.014059   25.534937    ( 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  08:04:11  -4.31   +inf  -453.078682    2      1      
iter:   2  08:06:29  -5.14  -4.01  -453.079837    3      1      
iter:   3  08:08:48  -5.33  -4.06  -453.078090    3      1      
iter:   4  08:11:06  -5.30  -4.09  -453.078678    3      1      
iter:   5  08:13:24  -5.70  -4.53  -453.078658    2      1      
iter:   6  08:15:43  -5.68  -4.64  -453.078681    2      1      
iter:   7  08:18:02  -6.31  -4.86  -453.078642    2      1      
iter:   8  08:20:20  -6.64  -5.06  -453.078616    2      1      
iter:   9  08:22:38  -7.03  -5.15  -453.078646    2      1      
iter:  10  08:24:56  -7.31  -5.33  -453.078595    2      1      
iter:  11  08:27:15  -8.07  -5.43  -453.078625    2      1      

Converged after 11 iterations.

Dipole moment: (-61.886762, -57.047265, 0.177883) |e|*Ang

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

Kinetic:       +784.256553
Potential:     -743.887613
External:        +0.000000
XC:            -512.664440
Entropy (-ST):   -0.336002
Local:          +19.384876
--------------------------
Free energy:   -453.246626
Extrapolated:  -453.078625

Fermi level: -6.31771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64027    0.21373
  0   319     -6.46098    0.17941
  0   320     -6.36686    0.13788
  0   321     -6.34799    0.12781

  1   318     -6.64027    0.42746
  1   319     -6.48413    0.37369
  1   320     -6.36896    0.27796
  1   321     -6.01036    0.01965



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41648
  1 Sn   -0.00000    0.00469   -2.44923
  2 Sn   -0.00000    0.01026    1.43116
  3 O    -2.38249   -0.00093   -0.70511
  4 O     2.38249   -0.00093   -0.70511
  5 O     0.00000   -0.00795    0.04117
  6 O     0.00000   -0.00348    0.36351
  7 Sn    0.00000   -0.00153    0.69227
  8 Sn   -0.00000    0.01629    0.16189
  9 O    -0.93921    0.08808    0.05007
 10 O     0.93921    0.08808    0.05007
 11 O     0.00000   -0.00350   -0.36786
 12 O    -0.00000    0.00772    0.35604
 13 Sn    0.00000   -0.48954    0.01531
 14 Sn    0.00000   -0.00679    0.12392
 15 O     0.04363    0.04349   -0.03359
 16 O    -0.04363    0.04349   -0.03359
 17 O    -0.00000    0.03014    1.10849
 18 O    -0.00000    0.00689   -0.09274
 19 Sn   -0.00000    0.00884   -0.03661
 20 Ir    0.00000   -0.16262   -3.85740
 21 O     0.13011   -0.08873    0.60507
 22 O    -0.13011   -0.08873    0.60507
 23 O    -0.00000    0.01587    0.11340
 24 O    -0.00000    0.00053    1.37954
 25 Sn    0.00000   -0.01569   -2.41089
 26 Sn    0.00000   -0.00184    1.38588
 27 O    -2.40485   -0.02182   -0.72255
 28 O     2.40485   -0.02182   -0.72255
 29 O     0.00000   -0.00220   -0.00282
 30 O     0.00000   -0.00229    0.41624
 31 Sn    0.00000   -0.01775    0.69772
 32 Sn    0.00000   -0.07034    0.11578
 33 O    -0.99644   -0.08852    0.04581
 34 O     0.99644   -0.08852    0.04581
 35 O     0.00000   -0.07295   -0.48808
 36 O     0.00000   -0.02731   -0.04887
 37 Sn   -0.00000    0.48058    0.00838
 38 Sn   -0.00000    0.07404    0.08697
 39 O     0.05280   -0.03058   -0.04506
 40 O    -0.05280   -0.03058   -0.04506
 41 O     0.00000   -0.01358   -0.12280
 42 O    -0.00000    0.00475   -0.05789
 43 Sn    0.00000   -0.02571   -0.04616
 44 Sn    0.00000   -0.07766   -0.15519
 45 O     0.13585    0.11994    0.67901
 46 O    -0.13585    0.11994    0.67901
 47 O     0.00000    0.00162    0.06268
 48 O     0.00000   -0.00262    1.41935
 49 Sn   -0.00000    0.01097   -2.41296
 50 Sn    0.00000   -0.00833    1.42462
 51 O    -2.40455    0.02280   -0.72153
 52 O     2.40455    0.02280   -0.72153
 53 O    -0.00000    0.00936    0.04932
 54 O    -0.00000    0.00557    0.36540
 55 Sn   -0.00000    0.01982    0.71743
 56 Sn   -0.00000    0.04118    0.12993
 57 O    -0.98372   -0.01636    0.07246
 58 O     0.98372   -0.01636    0.07246
 59 O    -0.00000    0.05100   -0.40796
 60 O    -0.00000    0.00554   -0.03965
 61 Sn   -0.00000    0.00975    0.08800
 62 Sn    0.00000   -0.07005    0.08909
 63 O     0.00481   -0.01108   -0.04118
 64 O    -0.00481   -0.01108   -0.04118
 65 O    -0.00000    0.00690   -0.13729
 66 O     0.00000   -0.01200   -0.06711
 67 Sn   -0.00000    0.02339    0.00504
 68 Sn   -0.00000    0.18049    0.18296
 69 O     0.04463   -0.03060    0.02924
 70 O    -0.04463   -0.03060    0.02924
 71 O     0.00000   -0.02505    0.04493
 72 N    -0.00000    0.30458   -0.40834
 73 N     0.00000   -0.27965    0.51410
 74 O    -0.00000    0.02460   -0.03723

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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    1.599585   25.841007    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.834112   26.755691    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.011603   25.533261    ( 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  08:53:18  -4.05   +inf  -453.080491    4      1      
iter:   2  08:55:37  -4.56  -3.36  -453.092498    4      1      
iter:   3  08:57:56  -5.17  -3.40  -453.083500    4      1      
iter:   4  09:00:13  -4.75  -3.74  -453.079151    4      1      
iter:   5  09:02:33  -5.08  -4.02  -453.079872    3      1      
iter:   6  09:04:53  -5.24  -4.20  -453.080252    3      1      
iter:   7  09:07:12  -5.52  -4.38  -453.080084    3      1      
iter:   8  09:09:32  -5.63  -4.40  -453.079671    3      1      
iter:   9  09:11:50  -6.46  -4.61  -453.079749    2      1      
iter:  10  09:14:10  -6.68  -4.71  -453.079855    2      1      
iter:  11  09:16:29  -6.70  -4.86  -453.079675    3      1      
iter:  12  09:18:48  -7.31  -5.03  -453.079782    2      1      
iter:  13  09:21:07  -7.38  -5.10  -453.079754    3      1      
iter:  14  09:23:26  -7.72  -5.30  -453.079778    2      1      

Converged after 14 iterations.

Dipole moment: (-61.886739, -56.850462, 0.179069) |e|*Ang

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

Kinetic:       +783.668408
Potential:     -743.446485
External:        +0.000000
XC:            -512.516582
Entropy (-ST):   -0.335986
Local:          +19.382875
--------------------------
Free energy:   -453.247771
Extrapolated:  -453.079778

Fermi level: -6.31688

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.63954    0.21374
  0   319     -6.46018    0.17941
  0   320     -6.36602    0.13787
  0   321     -6.34710    0.12777

  1   318     -6.63956    0.42748
  1   319     -6.48333    0.37370
  1   320     -6.36813    0.27795
  1   321     -6.00948    0.01964



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41724
  1 Sn   -0.00000    0.00469   -2.44928
  2 Sn   -0.00000    0.01026    1.43119
  3 O    -2.38278   -0.00093   -0.70517
  4 O     2.38278   -0.00093   -0.70517
  5 O     0.00000   -0.00794    0.04106
  6 O     0.00000   -0.00348    0.36360
  7 Sn    0.00000   -0.00153    0.69217
  8 Sn   -0.00000    0.01630    0.16180
  9 O    -0.93922    0.08807    0.05014
 10 O     0.93922    0.08807    0.05014
 11 O     0.00000   -0.00350   -0.36788
 12 O    -0.00000    0.00772    0.35596
 13 Sn    0.00000   -0.48940    0.01534
 14 Sn    0.00000   -0.00673    0.12384
 15 O     0.04366    0.04347   -0.03376
 16 O    -0.04366    0.04347   -0.03376
 17 O    -0.00000    0.03035    1.10886
 18 O    -0.00000    0.00692   -0.09320
 19 Sn   -0.00000    0.00873   -0.03659
 20 Ir    0.00000   -0.16325   -3.85554
 21 O     0.13021   -0.08821    0.60321
 22 O    -0.13021   -0.08821    0.60321
 23 O    -0.00000    0.01640    0.11236
 24 O    -0.00000    0.00053    1.38030
 25 Sn    0.00000   -0.01569   -2.41095
 26 Sn    0.00000   -0.00184    1.38592
 27 O    -2.40513   -0.02182   -0.72260
 28 O     2.40513   -0.02182   -0.72260
 29 O     0.00000   -0.00220   -0.00292
 30 O     0.00000   -0.00230    0.41633
 31 Sn    0.00000   -0.01774    0.69764
 32 Sn    0.00000   -0.07034    0.11560
 33 O    -0.99644   -0.08852    0.04589
 34 O     0.99644   -0.08852    0.04589
 35 O     0.00000   -0.07296   -0.48810
 36 O     0.00000   -0.02729   -0.04896
 37 Sn   -0.00000    0.48043    0.00867
 38 Sn   -0.00000    0.07400    0.08700
 39 O     0.05283   -0.03057   -0.04517
 40 O    -0.05283   -0.03057   -0.04517
 41 O     0.00000   -0.01361   -0.12280
 42 O    -0.00000    0.00470   -0.05804
 43 Sn    0.00000   -0.02530   -0.04720
 44 Sn    0.00000   -0.07740   -0.15664
 45 O     0.13561    0.12000    0.67768
 46 O    -0.13561    0.12000    0.67768
 47 O     0.00000    0.00158    0.06164
 48 O     0.00000   -0.00261    1.42011
 49 Sn   -0.00000    0.01096   -2.41302
 50 Sn    0.00000   -0.00833    1.42466
 51 O    -2.40484    0.02280   -0.72158
 52 O     2.40484    0.02280   -0.72158
 53 O    -0.00000    0.00936    0.04921
 54 O    -0.00000    0.00557    0.36549
 55 Sn   -0.00000    0.01982    0.71733
 56 Sn   -0.00000    0.04117    0.12977
 57 O    -0.98373   -0.01636    0.07253
 58 O     0.98373   -0.01636    0.07253
 59 O    -0.00000    0.05101   -0.40799
 60 O    -0.00000    0.00553   -0.03968
 61 Sn   -0.00000    0.00975    0.08806
 62 Sn    0.00000   -0.07007    0.08915
 63 O     0.00487   -0.01108   -0.04131
 64 O    -0.00487   -0.01108   -0.04131
 65 O    -0.00000    0.00684   -0.13748
 66 O     0.00000   -0.01200   -0.06769
 67 Sn   -0.00000    0.02314    0.00424
 68 Sn   -0.00000    0.18046    0.18262
 69 O     0.04481   -0.03116    0.02789
 70 O    -0.04481   -0.03116    0.02789
 71 O     0.00000   -0.02544    0.04395
 72 N    -0.00000    0.05601   -0.20211
 73 N     0.00000   -0.14564    0.20448
 74 O    -0.00000    0.16510    0.07105

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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    1.596934   25.842387    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.836794   26.756251    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.012041   25.532638    ( 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  09:37:49  -4.15   +inf  -453.084413    3      1      
iter:   2  09:40:08  -4.77  -3.51  -453.076200    4      1      
iter:   3  09:42:27  -5.22  -3.58  -453.078820    3      1      
iter:   4  09:44:46  -4.96  -3.91  -453.078865    3      1      
iter:   5  09:47:05  -5.33  -4.21  -453.079343    3      1      
iter:   6  09:49:24  -5.51  -4.29  -453.078440    3      1      
iter:   7  09:51:44  -5.63  -4.52  -453.078270    3      1      
iter:   8  09:54:03  -6.00  -4.48  -453.078453    3      1      
iter:   9  09:56:21  -6.74  -4.65  -453.078447    2      1      
iter:  10  09:58:40  -6.78  -4.72  -453.078521    2      1      
iter:  11  10:01:00  -6.99  -4.94  -453.078513    2      1      
iter:  12  10:03:19  -7.32  -5.01  -453.078522    2      1      
iter:  13  10:05:38  -7.38  -5.09  -453.078457    3      1      
iter:  14  10:07:57  -7.93  -5.27  -453.078470    2      1      

Converged after 14 iterations.

Dipole moment: (-61.886810, -56.876059, 0.178771) |e|*Ang

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

Kinetic:       +784.094161
Potential:     -743.780244
External:        +0.000000
XC:            -512.608996
Entropy (-ST):   -0.336021
Local:          +19.384620
--------------------------
Free energy:   -453.246481
Extrapolated:  -453.078470

Fermi level: -6.31707

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.63974    0.21374
  0   319     -6.46035    0.17941
  0   320     -6.36618    0.13786
  0   321     -6.34737    0.12782

  1   318     -6.63975    0.42748
  1   319     -6.48350    0.37370
  1   320     -6.36829    0.27792
  1   321     -6.00980    0.01967



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41595
  1 Sn   -0.00000    0.00468   -2.44985
  2 Sn   -0.00000    0.01026    1.42960
  3 O    -2.38280   -0.00094   -0.70598
  4 O     2.38280   -0.00094   -0.70598
  5 O     0.00000   -0.00795    0.04099
  6 O     0.00000   -0.00348    0.36348
  7 Sn    0.00000   -0.00150    0.69208
  8 Sn   -0.00000    0.01630    0.16165
  9 O    -0.93916    0.08805    0.05000
 10 O     0.93916    0.08805    0.05000
 11 O     0.00000   -0.00350   -0.36782
 12 O    -0.00000    0.00772    0.35606
 13 Sn    0.00000   -0.48969    0.01507
 14 Sn    0.00000   -0.00676    0.12379
 15 O     0.04368    0.04351   -0.03364
 16 O    -0.04368    0.04351   -0.03364
 17 O    -0.00000    0.03043    1.10745
 18 O    -0.00000    0.00693   -0.09235
 19 Sn   -0.00000    0.00830   -0.03411
 20 Ir    0.00000   -0.16282   -3.85685
 21 O     0.13048   -0.08871    0.60720
 22 O    -0.13048   -0.08871    0.60720
 23 O    -0.00000    0.01631    0.11471
 24 O    -0.00000    0.00053    1.37901
 25 Sn    0.00000   -0.01569   -2.41151
 26 Sn    0.00000   -0.00185    1.38433
 27 O    -2.40515   -0.02182   -0.72341
 28 O     2.40515   -0.02182   -0.72341
 29 O     0.00000   -0.00220   -0.00302
 30 O     0.00000   -0.00228    0.41622
 31 Sn    0.00000   -0.01778    0.69755
 32 Sn    0.00000   -0.07038    0.11570
 33 O    -0.99639   -0.08849    0.04575
 34 O     0.99639   -0.08849    0.04575
 35 O     0.00000   -0.07293   -0.48805
 36 O     0.00000   -0.02731   -0.04897
 37 Sn   -0.00000    0.48066    0.00832
 38 Sn   -0.00000    0.07418    0.08700
 39 O     0.05284   -0.03056   -0.04504
 40 O    -0.05284   -0.03056   -0.04504
 41 O     0.00000   -0.01352   -0.12292
 42 O    -0.00000    0.00460   -0.05744
 43 Sn    0.00000   -0.02549   -0.04441
 44 Sn    0.00000   -0.07753   -0.15092
 45 O     0.13607    0.12049    0.68199
 46 O    -0.13607    0.12049    0.68199
 47 O     0.00000    0.00091    0.06376
 48 O     0.00000   -0.00263    1.41884
 49 Sn   -0.00000    0.01097   -2.41360
 50 Sn    0.00000   -0.00832    1.42306
 51 O    -2.40486    0.02280   -0.72240
 52 O     2.40486    0.02280   -0.72240
 53 O    -0.00000    0.00936    0.04911
 54 O    -0.00000    0.00556    0.36537
 55 Sn   -0.00000    0.01982    0.71715
 56 Sn   -0.00000    0.04122    0.12986
 57 O    -0.98368   -0.01636    0.07238
 58 O     0.98368   -0.01636    0.07238
 59 O    -0.00000    0.05097   -0.40793
 60 O    -0.00000    0.00553   -0.03974
 61 Sn   -0.00000    0.00976    0.08841
 62 Sn    0.00000   -0.07021    0.08925
 63 O     0.00489   -0.01111   -0.04110
 64 O    -0.00489   -0.01111   -0.04110
 65 O    -0.00000    0.00675   -0.13748
 66 O     0.00000   -0.01190   -0.06700
 67 Sn   -0.00000    0.02374    0.00691
 68 Sn   -0.00000    0.18011    0.18545
 69 O     0.04410   -0.03089    0.03076
 70 O    -0.04410   -0.03089    0.03076
 71 O     0.00000   -0.02466    0.04524
 72 N    -0.00000    0.26938   -0.45451
 73 N     0.00000   -0.35240    0.46749
 74 O    -0.00000    0.12886    0.05133

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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    1.596458   25.839301    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.835562   26.759899    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.011625   25.532628    ( 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  10:20:08  -3.89   +inf  -453.083069    4      1      
iter:   2  10:22:27  -4.33  -3.26  -453.097720    4      1      
iter:   3  10:24:45  -4.87  -3.31  -453.085507    4      1      
iter:   4  10:27:04  -4.62  -3.64  -453.079954    4      1      
iter:   5  10:29:23  -4.93  -3.92  -453.080528    3      1      
iter:   6  10:31:42  -5.16  -4.13  -453.081178    3      1      
iter:   7  10:34:01  -5.43  -4.27  -453.080821    3      1      
iter:   8  10:36:20  -5.45  -4.32  -453.080204    3      1      
iter:   9  10:38:40  -6.10  -4.48  -453.080286    2      1      
iter:  10  10:41:01  -6.53  -4.57  -453.080515    2      1      
iter:  11  10:43:19  -6.35  -4.64  -453.080162    3      1      
iter:  12  10:45:38  -6.69  -4.74  -453.080321    2      1      
iter:  13  10:47:57  -6.90  -4.99  -453.080400    2      1      
iter:  14  10:50:16  -7.39  -5.07  -453.080368    2      1      
iter:  15  10:52:35  -7.65  -5.17  -453.080310    2      1      

Converged after 15 iterations.

Dipole moment: (-61.886755, -56.853975, 0.178050) |e|*Ang

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

Kinetic:       +783.407740
Potential:     -743.247687
External:        +0.000000
XC:            -512.454919
Entropy (-ST):   -0.336120
Local:          +19.382616
--------------------------
Free energy:   -453.248370
Extrapolated:  -453.080310

Fermi level: -6.31795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64037    0.21372
  0   319     -6.46131    0.17943
  0   320     -6.36712    0.13789
  0   321     -6.34815    0.12776

  1   318     -6.64037    0.42744
  1   319     -6.48446    0.37374
  1   320     -6.36923    0.27798
  1   321     -6.01064    0.01966



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41694
  1 Sn   -0.00000    0.00469   -2.44967
  2 Sn   -0.00000    0.01026    1.43045
  3 O    -2.38284   -0.00094   -0.70518
  4 O     2.38284   -0.00094   -0.70518
  5 O     0.00000   -0.00795    0.04142
  6 O     0.00000   -0.00348    0.36380
  7 Sn    0.00000   -0.00153    0.69206
  8 Sn   -0.00000    0.01630    0.16175
  9 O    -0.93914    0.08806    0.05014
 10 O     0.93914    0.08806    0.05014
 11 O     0.00000   -0.00349   -0.36789
 12 O    -0.00000    0.00775    0.35584
 13 Sn    0.00000   -0.48954    0.01542
 14 Sn    0.00000   -0.00678    0.12389
 15 O     0.04371    0.04350   -0.03392
 16 O    -0.04371    0.04350   -0.03392
 17 O    -0.00000    0.03003    1.10831
 18 O    -0.00000    0.00691   -0.09337
 19 Sn   -0.00000    0.00832   -0.03539
 20 Ir    0.00000   -0.16178   -3.85590
 21 O     0.13024   -0.08842    0.60390
 22 O    -0.13024   -0.08842    0.60390
 23 O    -0.00000    0.01657    0.11206
 24 O    -0.00000    0.00053    1.38001
 25 Sn    0.00000   -0.01569   -2.41134
 26 Sn    0.00000   -0.00184    1.38519
 27 O    -2.40519   -0.02182   -0.72260
 28 O     2.40519   -0.02182   -0.72260
 29 O     0.00000   -0.00220   -0.00259
 30 O     0.00000   -0.00229    0.41653
 31 Sn    0.00000   -0.01775    0.69752
 32 Sn    0.00000   -0.07034    0.11563
 33 O    -0.99637   -0.08851    0.04589
 34 O     0.99637   -0.08851    0.04589
 35 O     0.00000   -0.07296   -0.48811
 36 O     0.00000   -0.02731   -0.04912
 37 Sn   -0.00000    0.48060    0.00865
 38 Sn   -0.00000    0.07412    0.08715
 39 O     0.05288   -0.03057   -0.04531
 40 O    -0.05288   -0.03057   -0.04531
 41 O     0.00000   -0.01361   -0.12308
 42 O    -0.00000    0.00464   -0.05827
 43 Sn    0.00000   -0.02501   -0.04659
 44 Sn    0.00000   -0.07709   -0.15500
 45 O     0.13567    0.12032    0.67825
 46 O    -0.13567    0.12032    0.67825
 47 O     0.00000    0.00138    0.06125
 48 O     0.00000   -0.00264    1.41982
 49 Sn   -0.00000    0.01097   -2.41342
 50 Sn    0.00000   -0.00832    1.42393
 51 O    -2.40490    0.02280   -0.72159
 52 O     2.40490    0.02280   -0.72159
 53 O    -0.00000    0.00936    0.04955
 54 O    -0.00000    0.00557    0.36569
 55 Sn   -0.00000    0.01982    0.71720
 56 Sn   -0.00000    0.04117    0.12979
 57 O    -0.98366   -0.01636    0.07253
 58 O     0.98366   -0.01636    0.07253
 59 O    -0.00000    0.05100   -0.40800
 60 O    -0.00000    0.00553   -0.03986
 61 Sn   -0.00000    0.00977    0.08839
 62 Sn    0.00000   -0.07014    0.08928
 63 O     0.00497   -0.01112   -0.04140
 64 O    -0.00497   -0.01112   -0.04140
 65 O    -0.00000    0.00680   -0.13777
 66 O     0.00000   -0.01194   -0.06819
 67 Sn   -0.00000    0.02324    0.00509
 68 Sn   -0.00000    0.18014    0.18475
 69 O     0.04458   -0.03128    0.02789
 70 O    -0.04458   -0.03128    0.02789
 71 O     0.00000   -0.02539    0.04325
 72 N     0.00000   -0.05922   -0.08709
 73 N     0.00000   -0.06390    0.03182
 74 O    -0.00000    0.18467    0.11294

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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    1.593987   25.837432    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.835451   26.761867    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.013186   25.533735    ( 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  11:00:06  -4.31   +inf  -453.081844    3      1      
iter:   2  11:02:24  -5.07  -4.15  -453.081173    3      1      
iter:   3  11:04:43  -5.31  -4.26  -453.081803    2      1      
iter:   4  11:07:02  -5.34  -4.25  -453.080783    3      1      
iter:   5  11:09:21  -5.94  -4.53  -453.081025    3      1      
iter:   6  11:11:40  -5.93  -4.83  -453.081074    3      1      
iter:   7  11:14:00  -6.22  -4.89  -453.081017    3      1      
iter:   8  11:16:20  -6.56  -5.05  -453.081010    2      1      
iter:   9  11:18:41  -7.26  -5.20  -453.081017    2      1      
iter:  10  11:21:00  -7.52  -5.26  -453.080937    2      1      

Converged after 10 iterations.

Dipole moment: (-61.886783, -56.986083, 0.177018) |e|*Ang

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

Kinetic:       +783.376731
Potential:     -743.215442
External:        +0.000000
XC:            -512.457959
Entropy (-ST):   -0.336214
Local:          +19.383840
--------------------------
Free energy:   -453.249044
Extrapolated:  -453.080937

Fermi level: -6.31892

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64104    0.21369
  0   319     -6.46232    0.17945
  0   320     -6.36815    0.13792
  0   321     -6.34898    0.12769

  1   318     -6.64103    0.42739
  1   319     -6.48547    0.37377
  1   320     -6.37026    0.27805
  1   321     -6.01156    0.01965



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41621
  1 Sn   -0.00000    0.00469   -2.44968
  2 Sn   -0.00000    0.01026    1.43018
  3 O    -2.38275   -0.00093   -0.70526
  4 O     2.38275   -0.00093   -0.70526
  5 O     0.00000   -0.00795    0.04136
  6 O     0.00000   -0.00348    0.36364
  7 Sn    0.00000   -0.00154    0.69204
  8 Sn   -0.00000    0.01631    0.16173
  9 O    -0.93916    0.08809    0.05001
 10 O     0.93916    0.08809    0.05001
 11 O     0.00000   -0.00349   -0.36786
 12 O    -0.00000    0.00778    0.35605
 13 Sn    0.00000   -0.48989    0.01490
 14 Sn    0.00000   -0.00677    0.12365
 15 O     0.04370    0.04352   -0.03383
 16 O    -0.04370    0.04352   -0.03383
 17 O    -0.00000    0.02942    1.10792
 18 O    -0.00000    0.00689   -0.09324
 19 Sn   -0.00000    0.00827   -0.03419
 20 Ir    0.00000   -0.15727   -3.85982
 21 O     0.13030   -0.08863    0.60594
 22 O    -0.13030   -0.08863    0.60594
 23 O    -0.00000    0.01605    0.11369
 24 O    -0.00000    0.00052    1.37925
 25 Sn    0.00000   -0.01570   -2.41135
 26 Sn    0.00000   -0.00185    1.38489
 27 O    -2.40511   -0.02182   -0.72269
 28 O     2.40511   -0.02182   -0.72269
 29 O     0.00000   -0.00220   -0.00262
 30 O     0.00000   -0.00230    0.41636
 31 Sn    0.00000   -0.01775    0.69752
 32 Sn    0.00000   -0.07034    0.11577
 33 O    -0.99638   -0.08853    0.04577
 34 O     0.99638   -0.08853    0.04577
 35 O     0.00000   -0.07298   -0.48809
 36 O     0.00000   -0.02734   -0.04903
 37 Sn   -0.00000    0.48098    0.00826
 38 Sn   -0.00000    0.07416    0.08699
 39 O     0.05295   -0.03064   -0.04519
 40 O    -0.05295   -0.03064   -0.04519
 41 O     0.00000   -0.01368   -0.12312
 42 O    -0.00000    0.00459   -0.05839
 43 Sn    0.00000   -0.02525   -0.04496
 44 Sn    0.00000   -0.07698   -0.15285
 45 O     0.13560    0.11980    0.67973
 46 O    -0.13560    0.11980    0.67973
 47 O     0.00000    0.00107    0.06260
 48 O     0.00000   -0.00263    1.41907
 49 Sn   -0.00000    0.01097   -2.41343
 50 Sn    0.00000   -0.00832    1.42363
 51 O    -2.40481    0.02280   -0.72166
 52 O     2.40481    0.02280   -0.72166
 53 O    -0.00000    0.00937    0.04953
 54 O    -0.00000    0.00557    0.36551
 55 Sn   -0.00000    0.01983    0.71718
 56 Sn   -0.00000    0.04116    0.12995
 57 O    -0.98366   -0.01636    0.07239
 58 O     0.98366   -0.01636    0.07239
 59 O    -0.00000    0.05101   -0.40800
 60 O    -0.00000    0.00557   -0.03976
 61 Sn   -0.00000    0.00976    0.08808
 62 Sn    0.00000   -0.07018    0.08918
 63 O     0.00492   -0.01108   -0.04134
 64 O    -0.00492   -0.01108   -0.04134
 65 O    -0.00000    0.00683   -0.13775
 66 O     0.00000   -0.01186   -0.06801
 67 Sn   -0.00000    0.02346    0.00642
 68 Sn   -0.00000    0.17941    0.18581
 69 O     0.04447   -0.03101    0.02895
 70 O    -0.04447   -0.03101    0.02895
 71 O     0.00000   -0.02470    0.04464
 72 N     0.00000   -0.08477   -0.01227
 73 N    -0.00000    0.00852   -0.03056
 74 O    -0.00000    0.11690    0.08766

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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    1.589150   25.837424    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.837123   26.761647    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.016893   25.536041    ( 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  11:44:40  -3.77   +inf  -453.097657    3      1      
iter:   2  11:46:59  -4.34  -3.25  -453.079196    4      1      
iter:   3  11:49:18  -4.84  -3.33  -453.082643    4      1      
iter:   4  11:51:36  -4.79  -3.75  -453.081378    3      1      
iter:   5  11:53:54  -4.77  -3.88  -453.082594    3      1      
iter:   6  11:56:14  -4.83  -4.05  -453.081153    3      1      
iter:   7  11:58:32  -5.33  -4.23  -453.080621    3      1      
iter:   8  12:00:50  -5.57  -4.29  -453.080576    3      1      
iter:   9  12:03:09  -6.03  -4.49  -453.080585    2      1      
iter:  10  12:05:28  -6.37  -4.57  -453.080747    3      1      
iter:  11  12:07:47  -6.53  -4.79  -453.080789    3      1      
iter:  12  12:10:05  -6.83  -4.83  -453.080686    3      1      
iter:  13  12:12:24  -7.37  -5.04  -453.080708    2      1      
iter:  14  12:14:42  -7.48  -5.11  -453.080632    2      1      

Converged after 14 iterations.

Dipole moment: (-61.886830, -57.278127, 0.173502) |e|*Ang

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

Kinetic:       +784.183283
Potential:     -743.822983
External:        +0.000000
XC:            -512.659498
Entropy (-ST):   -0.336226
Local:          +19.386679
--------------------------
Free energy:   -453.248745
Extrapolated:  -453.080632

Fermi level: -6.32171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64383    0.21369
  0   319     -6.46512    0.17945
  0   320     -6.37093    0.13792
  0   321     -6.35170    0.12765

  1   318     -6.64383    0.42739
  1   319     -6.48826    0.37377
  1   320     -6.37304    0.27804
  1   321     -6.01435    0.01965



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41570
  1 Sn   -0.00000    0.00468   -2.44980
  2 Sn   -0.00000    0.01026    1.42959
  3 O    -2.38291   -0.00094   -0.70588
  4 O     2.38291   -0.00094   -0.70588
  5 O     0.00000   -0.00795    0.04106
  6 O     0.00000   -0.00348    0.36340
  7 Sn    0.00000   -0.00153    0.69210
  8 Sn   -0.00000    0.01632    0.16162
  9 O    -0.93921    0.08811    0.04998
 10 O     0.93921    0.08811    0.04998
 11 O     0.00000   -0.00348   -0.36781
 12 O    -0.00000    0.00781    0.35642
 13 Sn    0.00000   -0.49018    0.01458
 14 Sn    0.00000   -0.00684    0.12383
 15 O     0.04366    0.04358   -0.03362
 16 O    -0.04366    0.04358   -0.03362
 17 O    -0.00000    0.02871    1.10765
 18 O    -0.00000    0.00688   -0.09240
 19 Sn   -0.00000    0.00822   -0.03408
 20 Ir    0.00000   -0.15376   -3.86560
 21 O     0.13047   -0.08910    0.60831
 22 O    -0.13047   -0.08910    0.60831
 23 O    -0.00000    0.01568    0.11418
 24 O    -0.00000    0.00053    1.37877
 25 Sn    0.00000   -0.01569   -2.41146
 26 Sn    0.00000   -0.00184    1.38432
 27 O    -2.40527   -0.02181   -0.72331
 28 O     2.40527   -0.02181   -0.72331
 29 O     0.00000   -0.00220   -0.00295
 30 O     0.00000   -0.00229    0.41613
 31 Sn    0.00000   -0.01776    0.69756
 32 Sn    0.00000   -0.07035    0.11578
 33 O    -0.99643   -0.08855    0.04573
 34 O     0.99643   -0.08855    0.04573
 35 O     0.00000   -0.07299   -0.48801
 36 O     0.00000   -0.02737   -0.04886
 37 Sn   -0.00000    0.48133    0.00781
 38 Sn   -0.00000    0.07430    0.08713
 39 O     0.05296   -0.03070   -0.04498
 40 O    -0.05296   -0.03070   -0.04498
 41 O     0.00000   -0.01378   -0.12296
 42 O    -0.00000    0.00455   -0.05786
 43 Sn    0.00000   -0.02542   -0.04415
 44 Sn    0.00000   -0.07691   -0.15115
 45 O     0.13575    0.11988    0.68166
 46 O    -0.13575    0.11988    0.68166
 47 O     0.00000    0.00087    0.06301
 48 O     0.00000   -0.00265    1.41858
 49 Sn   -0.00000    0.01097   -2.41354
 50 Sn    0.00000   -0.00833    1.42306
 51 O    -2.40498    0.02279   -0.72230
 52 O     2.40498    0.02279   -0.72230
 53 O    -0.00000    0.00937    0.04919
 54 O    -0.00000    0.00557    0.36527
 55 Sn   -0.00000    0.01984    0.71722
 56 Sn   -0.00000    0.04117    0.12996
 57 O    -0.98369   -0.01636    0.07233
 58 O     0.98369   -0.01636    0.07233
 59 O    -0.00000    0.05100   -0.40794
 60 O    -0.00000    0.00558   -0.03963
 61 Sn   -0.00000    0.00978    0.08816
 62 Sn    0.00000   -0.07024    0.08933
 63 O     0.00487   -0.01110   -0.04114
 64 O    -0.00487   -0.01110   -0.04114
 65 O    -0.00000    0.00688   -0.13748
 66 O     0.00000   -0.01181   -0.06732
 67 Sn   -0.00000    0.02372    0.00730
 68 Sn   -0.00000    0.17880    0.18553
 69 O     0.04421   -0.03087    0.03023
 70 O    -0.04421   -0.03087    0.03023
 71 O     0.00000   -0.02430    0.04470
 72 N    -0.00000    0.22031   -0.28565
 73 N     0.00000   -0.16928    0.34778
 74 O     0.00000   -0.08433   -0.04272

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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    1.590253   25.834672    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.835210   26.763592    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.016516   25.536773    ( 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  12:27:02  -4.03   +inf  -453.083455    4      1      
iter:   2  12:29:21  -4.55  -3.39  -453.092257    4      1      
iter:   3  12:31:40  -4.99  -3.44  -453.085306    4      1      
iter:   4  12:33:59  -4.71  -3.72  -453.080798    4      1      
iter:   5  12:36:18  -5.24  -4.01  -453.082212    3      1      
iter:   6  12:38:36  -5.23  -4.13  -453.082214    3      1      
iter:   7  12:40:54  -5.61  -4.30  -453.081998    3      1      
iter:   8  12:43:13  -5.55  -4.33  -453.081318    3      1      
iter:   9  12:45:32  -6.15  -4.48  -453.081421    2      1      
iter:  10  12:47:50  -6.27  -4.60  -453.081343    3      1      
iter:  11  12:50:08  -6.53  -4.74  -453.081428    2      1      
iter:  12  12:52:26  -6.99  -4.98  -453.081444    3      1      
iter:  13  12:54:45  -7.26  -5.08  -453.081491    2      1      
iter:  14  12:57:04  -7.75  -5.17  -453.081430    2      1      

Converged after 14 iterations.

Dipole moment: (-61.886757, -57.259325, 0.173733) |e|*Ang

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

Kinetic:       +783.551184
Potential:     -743.326787
External:        +0.000000
XC:            -512.521216
Entropy (-ST):   -0.336209
Local:          +19.383494
--------------------------
Free energy:   -453.249534
Extrapolated:  -453.081430

Fermi level: -6.32158

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64381    0.21370
  0   319     -6.46498    0.17945
  0   320     -6.37080    0.13791
  0   321     -6.35163    0.12768

  1   318     -6.64381    0.42741
  1   319     -6.48812    0.37376
  1   320     -6.37291    0.27803
  1   321     -6.01425    0.01965



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41710
  1 Sn   -0.00000    0.00469   -2.44941
  2 Sn   -0.00000    0.01026    1.43089
  3 O    -2.38283   -0.00093   -0.70508
  4 O     2.38283   -0.00093   -0.70508
  5 O     0.00000   -0.00795    0.04127
  6 O     0.00000   -0.00348    0.36362
  7 Sn    0.00000   -0.00156    0.69211
  8 Sn   -0.00000    0.01632    0.16171
  9 O    -0.93921    0.08811    0.05009
 10 O     0.93921    0.08811    0.05009
 11 O     0.00000   -0.00348   -0.36791
 12 O    -0.00000    0.00783    0.35615
 13 Sn    0.00000   -0.48988    0.01516
 14 Sn    0.00000   -0.00685    0.12387
 15 O     0.04370    0.04354   -0.03385
 16 O    -0.04370    0.04354   -0.03385
 17 O    -0.00000    0.02839    1.10895
 18 O    -0.00000    0.00687   -0.09354
 19 Sn   -0.00000    0.00823   -0.03566
 20 Ir    0.00000   -0.15363   -3.86090
 21 O     0.13025   -0.08886    0.60470
 22 O    -0.13025   -0.08886    0.60470
 23 O    -0.00000    0.01589    0.11208
 24 O    -0.00000    0.00053    1.38016
 25 Sn    0.00000   -0.01569   -2.41108
 26 Sn    0.00000   -0.00184    1.38562
 27 O    -2.40519   -0.02182   -0.72251
 28 O     2.40519   -0.02182   -0.72251
 29 O     0.00000   -0.00220   -0.00273
 30 O     0.00000   -0.00230    0.41635
 31 Sn    0.00000   -0.01773    0.69756
 32 Sn    0.00000   -0.07030    0.11565
 33 O    -0.99643   -0.08855    0.04584
 34 O     0.99643   -0.08855    0.04584
 35 O     0.00000   -0.07301   -0.48812
 36 O     0.00000   -0.02734   -0.04903
 37 Sn   -0.00000    0.48113    0.00832
 38 Sn   -0.00000    0.07421    0.08724
 39 O     0.05301   -0.03069   -0.04524
 40 O    -0.05301   -0.03069   -0.04524
 41 O     0.00000   -0.01383   -0.12305
 42 O    -0.00000    0.00462   -0.05859
 43 Sn    0.00000   -0.02477   -0.04642
 44 Sn    0.00000   -0.07666   -0.15564
 45 O     0.13532    0.11967    0.67753
 46 O    -0.13532    0.11967    0.67753
 47 O     0.00000    0.00146    0.06072
 48 O     0.00000   -0.00263    1.41998
 49 Sn   -0.00000    0.01097   -2.41314
 50 Sn    0.00000   -0.00833    1.42436
 51 O    -2.40489    0.02280   -0.72150
 52 O     2.40489    0.02280   -0.72150
 53 O    -0.00000    0.00937    0.04941
 54 O    -0.00000    0.00558    0.36549
 55 Sn   -0.00000    0.01984    0.71731
 56 Sn   -0.00000    0.04112    0.12984
 57 O    -0.98369   -0.01637    0.07248
 58 O     0.98369   -0.01637    0.07248
 59 O    -0.00000    0.05103   -0.40805
 60 O    -0.00000    0.00556   -0.03976
 61 Sn   -0.00000    0.00978    0.08812
 62 Sn    0.00000   -0.07014    0.08930
 63 O     0.00496   -0.01110   -0.04143
 64 O    -0.00496   -0.01110   -0.04143
 65 O    -0.00000    0.00693   -0.13769
 66 O     0.00000   -0.01187   -0.06834
 67 Sn   -0.00000    0.02306    0.00519
 68 Sn   -0.00000    0.17908    0.18460
 69 O     0.04476   -0.03122    0.02729
 70 O    -0.04476   -0.03122    0.02729
 71 O     0.00000   -0.02512    0.04326
 72 N     0.00000   -0.06953    0.06265
 73 N    -0.00000    0.10257   -0.04596
 74 O     0.00000   -0.03448    0.00336

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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    1.590195   25.830939    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.833724   26.766533    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.016672   25.538345    ( 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  13:04:33  -3.89   +inf  -453.082189    4      1      
iter:   2  13:06:52  -4.43  -3.35  -453.091843    4      1      
iter:   3  13:09:10  -4.89  -3.41  -453.083921    4      1      
iter:   4  13:11:29  -4.62  -3.70  -453.078900    4      1      
iter:   5  13:13:47  -5.15  -3.96  -453.080429    3      1      
iter:   6  13:16:05  -5.17  -4.11  -453.080507    3      1      
iter:   7  13:18:24  -5.57  -4.26  -453.080299    3      1      
iter:   8  13:20:43  -5.49  -4.31  -453.079544    3      1      
iter:   9  13:23:02  -6.03  -4.46  -453.079651    2      1      
iter:  10  13:25:21  -6.20  -4.57  -453.079563    3      1      
iter:  11  13:27:40  -6.49  -4.70  -453.079677    2      1      
iter:  12  13:29:58  -6.97  -4.96  -453.079672    2      1      
iter:  13  13:32:16  -7.18  -5.03  -453.079740    2      1      
iter:  14  13:34:34  -7.63  -5.13  -453.079682    2      1      

Converged after 14 iterations.

Dipole moment: (-61.886772, -57.283778, 0.172429) |e|*Ang

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

Kinetic:       +782.942420
Potential:     -742.849565
External:        +0.000000
XC:            -512.387369
Entropy (-ST):   -0.336184
Local:          +19.382924
--------------------------
Free energy:   -453.247773
Extrapolated:  -453.079682

Fermi level: -6.32265

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64493    0.21371
  0   319     -6.46605    0.17945
  0   320     -6.37187    0.13791
  0   321     -6.35268    0.12767

  1   318     -6.64494    0.42742
  1   319     -6.48920    0.37376
  1   320     -6.37398    0.27804
  1   321     -6.01526    0.01964



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41727
  1 Sn   -0.00000    0.00469   -2.44941
  2 Sn   -0.00000    0.01026    1.43088
  3 O    -2.38288   -0.00093   -0.70511
  4 O     2.38288   -0.00093   -0.70511
  5 O     0.00000   -0.00795    0.04123
  6 O     0.00000   -0.00348    0.36361
  7 Sn    0.00000   -0.00156    0.69211
  8 Sn   -0.00000    0.01632    0.16167
  9 O    -0.93922    0.08812    0.05009
 10 O     0.93922    0.08812    0.05009
 11 O     0.00000   -0.00348   -0.36794
 12 O    -0.00000    0.00786    0.35618
 13 Sn    0.00000   -0.48986    0.01521
 14 Sn    0.00000   -0.00689    0.12393
 15 O     0.04369    0.04354   -0.03388
 16 O    -0.04369    0.04354   -0.03388
 17 O    -0.00000    0.02776    1.10929
 18 O    -0.00000    0.00685   -0.09369
 19 Sn   -0.00000    0.00821   -0.03551
 20 Ir    0.00000   -0.15036   -3.86141
 21 O     0.13024   -0.08905    0.60504
 22 O    -0.13024   -0.08905    0.60504
 23 O    -0.00000    0.01558    0.11183
 24 O    -0.00000    0.00053    1.38033
 25 Sn    0.00000   -0.01569   -2.41108
 26 Sn    0.00000   -0.00184    1.38562
 27 O    -2.40523   -0.02182   -0.72254
 28 O     2.40523   -0.02182   -0.72254
 29 O     0.00000   -0.00220   -0.00277
 30 O     0.00000   -0.00230    0.41635
 31 Sn    0.00000   -0.01774    0.69756
 32 Sn    0.00000   -0.07030    0.11562
 33 O    -0.99644   -0.08855    0.04584
 34 O     0.99644   -0.08855    0.04584
 35 O     0.00000   -0.07301   -0.48814
 36 O     0.00000   -0.02734   -0.04905
 37 Sn   -0.00000    0.48119    0.00832
 38 Sn   -0.00000    0.07424    0.08736
 39 O     0.05304   -0.03070   -0.04526
 40 O    -0.05304   -0.03070   -0.04526
 41 O     0.00000   -0.01387   -0.12311
 42 O    -0.00000    0.00462   -0.05873
 43 Sn    0.00000   -0.02468   -0.04611
 44 Sn    0.00000   -0.07664   -0.15556
 45 O     0.13521    0.11948    0.67715
 46 O    -0.13521    0.11948    0.67715
 47 O     0.00000    0.00151    0.06043
 48 O     0.00000   -0.00263    1.42015
 49 Sn   -0.00000    0.01097   -2.41315
 50 Sn    0.00000   -0.00833    1.42436
 51 O    -2.40494    0.02280   -0.72152
 52 O     2.40494    0.02280   -0.72152
 53 O    -0.00000    0.00937    0.04938
 54 O    -0.00000    0.00558    0.36549
 55 Sn   -0.00000    0.01984    0.71730
 56 Sn   -0.00000    0.04112    0.12981
 57 O    -0.98370   -0.01637    0.07248
 58 O     0.98370   -0.01637    0.07248
 59 O    -0.00000    0.05103   -0.40808
 60 O    -0.00000    0.00556   -0.03979
 61 Sn   -0.00000    0.00978    0.08816
 62 Sn    0.00000   -0.07014    0.08937
 63 O     0.00496   -0.01110   -0.04146
 64 O    -0.00496   -0.01110   -0.04146
 65 O    -0.00000    0.00694   -0.13773
 66 O     0.00000   -0.01185   -0.06845
 67 Sn   -0.00000    0.02296    0.00526
 68 Sn   -0.00000    0.17873    0.18479
 69 O     0.04483   -0.03121    0.02698
 70 O    -0.04483   -0.03121    0.02698
 71 O     0.00000   -0.02501    0.04318
 72 N     0.00000   -0.32533    0.41420
 73 N    -0.00000    0.36990   -0.43382
 74 O     0.00000   -0.02311    0.03483

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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    1.589488   25.828342    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.833432   26.768891    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.016976   25.539706    ( 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  13:39:42  -4.23   +inf  -453.077527    4      1      
iter:   2  13:42:00  -4.86  -3.63  -453.082362    3      1      
iter:   3  13:44:19  -5.27  -3.68  -453.078997    3      1      
iter:   4  13:46:37  -5.04  -3.96  -453.076928    3      1      
iter:   5  13:48:57  -5.48  -4.25  -453.077997    2      1      
iter:   6  13:51:15  -5.62  -4.33  -453.077721    3      1      
iter:   7  13:53:35  -5.79  -4.52  -453.077480    3      1      
iter:   8  13:55:55  -6.08  -4.56  -453.077334    3      1      
iter:   9  13:58:14  -6.63  -4.75  -453.077368    2      1      
iter:  10  14:00:34  -6.70  -4.83  -453.077266    3      1      
iter:  11  14:02:53  -7.07  -4.90  -453.077340    3      1      
iter:  12  14:05:12  -7.36  -5.12  -453.077342    2      1      
iter:  13  14:07:31  -7.61  -5.29  -453.077388    2      1      

Converged after 13 iterations.

Dipole moment: (-61.886769, -57.314097, 0.172073) |e|*Ang

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

Kinetic:       +782.606830
Potential:     -742.585112
External:        +0.000000
XC:            -512.313622
Entropy (-ST):   -0.336112
Local:          +19.382573
--------------------------
Free energy:   -453.245444
Extrapolated:  -453.077388

Fermi level: -6.32261

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64520    0.21373
  0   319     -6.46596    0.17943
  0   320     -6.37176    0.13788
  0   321     -6.35277    0.12774

  1   318     -6.64522    0.42747
  1   319     -6.48910    0.37373
  1   320     -6.37388    0.27797
  1   321     -6.01532    0.01966



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41719
  1 Sn   -0.00000    0.00469   -2.44908
  2 Sn   -0.00000    0.01026    1.43137
  3 O    -2.38273   -0.00093   -0.70515
  4 O     2.38273   -0.00093   -0.70515
  5 O     0.00000   -0.00794    0.04095
  6 O     0.00000   -0.00348    0.36335
  7 Sn    0.00000   -0.00156    0.69232
  8 Sn   -0.00000    0.01632    0.16176
  9 O    -0.93926    0.08812    0.05004
 10 O     0.93926    0.08812    0.05004
 11 O     0.00000   -0.00347   -0.36803
 12 O    -0.00000    0.00788    0.35625
 13 Sn    0.00000   -0.49000    0.01511
 14 Sn    0.00000   -0.00692    0.12394
 15 O     0.04372    0.04360   -0.03380
 16 O    -0.04372    0.04360   -0.03380
 17 O    -0.00000    0.02722    1.10960
 18 O    -0.00000    0.00682   -0.09327
 19 Sn   -0.00000    0.00812   -0.03619
 20 Ir    0.00000   -0.14742   -3.86471
 21 O     0.13027   -0.08928    0.60587
 22 O    -0.13027   -0.08928    0.60587
 23 O    -0.00000    0.01544    0.11179
 24 O    -0.00000    0.00053    1.38026
 25 Sn    0.00000   -0.01569   -2.41075
 26 Sn    0.00000   -0.00184    1.38611
 27 O    -2.40509   -0.02182   -0.72259
 28 O     2.40509   -0.02182   -0.72259
 29 O     0.00000   -0.00221   -0.00305
 30 O     0.00000   -0.00230    0.41608
 31 Sn    0.00000   -0.01774    0.69777
 32 Sn    0.00000   -0.07029    0.11577
 33 O    -0.99647   -0.08856    0.04578
 34 O     0.99647   -0.08856    0.04578
 35 O     0.00000   -0.07302   -0.48821
 36 O     0.00000   -0.02737   -0.04909
 37 Sn   -0.00000    0.48137    0.00819
 38 Sn   -0.00000    0.07431    0.08732
 39 O     0.05311   -0.03078   -0.04519
 40 O    -0.05311   -0.03078   -0.04519
 41 O     0.00000   -0.01398   -0.12299
 42 O    -0.00000    0.00458   -0.05864
 43 Sn    0.00000   -0.02471   -0.04622
 44 Sn    0.00000   -0.07672   -0.15536
 45 O     0.13514    0.11937    0.67767
 46 O    -0.13514    0.11937    0.67767
 47 O     0.00000    0.00141    0.06039
 48 O     0.00000   -0.00262    1.42007
 49 Sn   -0.00000    0.01097   -2.41281
 50 Sn    0.00000   -0.00833    1.42486
 51 O    -2.40479    0.02280   -0.72157
 52 O     2.40479    0.02280   -0.72157
 53 O    -0.00000    0.00937    0.04908
 54 O    -0.00000    0.00558    0.36521
 55 Sn   -0.00000    0.01985    0.71752
 56 Sn   -0.00000    0.04112    0.12996
 57 O    -0.98374   -0.01637    0.07241
 58 O     0.98374   -0.01637    0.07241
 59 O    -0.00000    0.05103   -0.40817
 60 O    -0.00000    0.00557   -0.03984
 61 Sn   -0.00000    0.00978    0.08826
 62 Sn    0.00000   -0.07016    0.08931
 63 O     0.00499   -0.01110   -0.04142
 64 O    -0.00499   -0.01110   -0.04142
 65 O    -0.00000    0.00704   -0.13753
 66 O     0.00000   -0.01177   -0.06826
 67 Sn   -0.00000    0.02308    0.00527
 68 Sn   -0.00000    0.17825    0.18377
 69 O     0.04464   -0.03114    0.02742
 70 O    -0.04464   -0.03114    0.02742
 71 O     0.00000   -0.02486    0.04295
 72 N     0.00000   -0.45635    0.60241
 73 N    -0.00000    0.49948   -0.64734
 74 O     0.00000   -0.02839    0.04353

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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    1.588596   25.825873    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.833302   26.771282    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.017322   25.540920    ( 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  14:17:20  -4.27   +inf  -453.073498    3      1      
iter:   2  14:19:39  -4.81  -3.57  -453.080603    4      1      
iter:   3  14:21:58  -5.23  -3.63  -453.075871    3      1      
iter:   4  14:24:16  -5.07  -3.99  -453.073783    3      1      
iter:   5  14:26:34  -5.57  -4.25  -453.074645    2      1      
iter:   6  14:28:53  -5.70  -4.37  -453.074571    3      1      
iter:   7  14:31:12  -5.98  -4.58  -453.074583    3      1      
iter:   8  14:33:31  -6.07  -4.56  -453.074294    3      1      
iter:   9  14:35:50  -6.65  -4.78  -453.074322    2      1      
iter:  10  14:38:09  -6.89  -4.87  -453.074298    2      1      
iter:  11  14:40:28  -7.11  -4.96  -453.074269    2      1      
iter:  12  14:42:46  -7.18  -5.15  -453.074338    3      1      
iter:  13  14:45:05  -7.74  -5.40  -453.074326    2      1      

Converged after 13 iterations.

Dipole moment: (-61.886793, -57.345969, 0.170815) |e|*Ang

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

Kinetic:       +782.297304
Potential:     -742.340179
External:        +0.000000
XC:            -512.245625
Entropy (-ST):   -0.336155
Local:          +19.382251
--------------------------
Free energy:   -453.242403
Extrapolated:  -453.074326

Fermi level: -6.32383

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64628    0.21372
  0   319     -6.46720    0.17944
  0   320     -6.37302    0.13790
  0   321     -6.35392    0.12770

  1   318     -6.64629    0.42744
  1   319     -6.49034    0.37374
  1   320     -6.37514    0.27801
  1   321     -6.01649    0.01965



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41698
  1 Sn   -0.00000    0.00469   -2.44937
  2 Sn   -0.00000    0.01026    1.43077
  3 O    -2.38286   -0.00093   -0.70532
  4 O     2.38286   -0.00093   -0.70532
  5 O     0.00000   -0.00794    0.04108
  6 O     0.00000   -0.00348    0.36351
  7 Sn    0.00000   -0.00156    0.69216
  8 Sn   -0.00000    0.01633    0.16160
  9 O    -0.93923    0.08812    0.05007
 10 O     0.93923    0.08812    0.05007
 11 O     0.00000   -0.00347   -0.36792
 12 O    -0.00000    0.00791    0.35627
 13 Sn    0.00000   -0.49004    0.01513
 14 Sn    0.00000   -0.00694    0.12393
 15 O     0.04372    0.04357   -0.03380
 16 O    -0.04372    0.04357   -0.03380
 17 O    -0.00000    0.02675    1.10955
 18 O    -0.00000    0.00680   -0.09344
 19 Sn    0.00000    0.00799   -0.03546
 20 Ir    0.00000   -0.14491   -3.86391
 21 O     0.13031   -0.08947    0.60662
 22 O    -0.13031   -0.08947    0.60662
 23 O    -0.00000    0.01529    0.11208
 24 O    -0.00000    0.00053    1.38004
 25 Sn    0.00000   -0.01569   -2.41104
 26 Sn    0.00000   -0.00184    1.38551
 27 O    -2.40521   -0.02182   -0.72275
 28 O     2.40521   -0.02182   -0.72275
 29 O     0.00000   -0.00221   -0.00292
 30 O     0.00000   -0.00230    0.41624
 31 Sn    0.00000   -0.01774    0.69760
 32 Sn    0.00000   -0.07030    0.11567
 33 O    -0.99644   -0.08855    0.04582
 34 O     0.99644   -0.08855    0.04582
 35 O     0.00000   -0.07302   -0.48812
 36 O     0.00000   -0.02738   -0.04905
 37 Sn   -0.00000    0.48147    0.00818
 38 Sn   -0.00000    0.07435    0.08746
 39 O     0.05314   -0.03076   -0.04518
 40 O    -0.05314   -0.03076   -0.04518
 41 O     0.00000   -0.01398   -0.12315
 42 O    -0.00000    0.00455   -0.05863
 43 Sn    0.00000   -0.02460   -0.04539
 44 Sn    0.00000   -0.07663   -0.15422
 45 O     0.13507    0.11927    0.67803
 46 O    -0.13507    0.11927    0.67803
 47 O     0.00000    0.00137    0.06070
 48 O     0.00000   -0.00262    1.41985
 49 Sn   -0.00000    0.01096   -2.41310
 50 Sn    0.00000   -0.00833    1.42425
 51 O    -2.40492    0.02280   -0.72174
 52 O     2.40492    0.02280   -0.72174
 53 O    -0.00000    0.00937    0.04922
 54 O    -0.00000    0.00558    0.36537
 55 Sn   -0.00000    0.01985    0.71734
 56 Sn   -0.00000    0.04112    0.12986
 57 O    -0.98370   -0.01637    0.07244
 58 O     0.98370   -0.01637    0.07244
 59 O    -0.00000    0.05102   -0.40808
 60 O    -0.00000    0.00558   -0.03980
 61 Sn   -0.00000    0.00978    0.08827
 62 Sn    0.00000   -0.07018    0.08945
 63 O     0.00498   -0.01110   -0.04138
 64 O    -0.00498   -0.01110   -0.04138
 65 O    -0.00000    0.00702   -0.13765
 66 O     0.00000   -0.01173   -0.06819
 67 Sn   -0.00000    0.02308    0.00589
 68 Sn   -0.00000    0.17788    0.18478
 69 O     0.04467   -0.03112    0.02762
 70 O    -0.04467   -0.03112    0.02762
 71 O     0.00000   -0.02476    0.04320
 72 N     0.00000   -0.57390    0.79899
 73 N    -0.00000    0.63386   -0.84738
 74 O     0.00000   -0.02879    0.05937

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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    1.587631   25.824068    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.833612   26.773302    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.017575   25.542004    ( 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  14:52:31  -4.49   +inf  -453.071131    3      1      
iter:   2  14:54:50  -5.11  -3.80  -453.074958    3      1      
iter:   3  14:57:10  -5.51  -3.85  -453.072604    3      1      
iter:   4  14:59:29  -5.33  -4.18  -453.071442    3      1      
iter:   5  15:01:47  -5.82  -4.44  -453.072093    2      1      
iter:   6  15:04:06  -5.93  -4.57  -453.071980    3      1      
iter:   7  15:06:24  -6.16  -4.75  -453.071835    3      1      
iter:   8  15:08:44  -6.45  -4.79  -453.071799    3      1      
iter:   9  15:11:03  -6.97  -4.97  -453.071817    2      1      
iter:  10  15:13:22  -7.15  -5.04  -453.071729    2      1      
iter:  11  15:15:41  -7.54  -5.11  -453.071787    2      1      

Converged after 11 iterations.

Dipole moment: (-61.886802, -57.367962, 0.170863) |e|*Ang

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

Kinetic:       +782.085877
Potential:     -742.169942
External:        +0.000000
XC:            -512.201388
Entropy (-ST):   -0.336229
Local:          +19.381781
--------------------------
Free energy:   -453.239901
Extrapolated:  -453.071787

Fermi level: -6.32381

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64613    0.21371
  0   319     -6.46717    0.17944
  0   320     -6.37303    0.13792
  0   321     -6.35397    0.12774

  1   318     -6.64613    0.42742
  1   319     -6.49031    0.37374
  1   320     -6.37514    0.27804
  1   321     -6.01657    0.01967



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41664
  1 Sn   -0.00000    0.00469   -2.44955
  2 Sn   -0.00000    0.01026    1.43086
  3 O    -2.38244   -0.00093   -0.70494
  4 O     2.38244   -0.00093   -0.70494
  5 O     0.00000   -0.00795    0.04135
  6 O     0.00000   -0.00348    0.36359
  7 Sn    0.00000   -0.00157    0.69219
  8 Sn   -0.00000    0.01634    0.16171
  9 O    -0.93919    0.08812    0.05004
 10 O     0.93919    0.08812    0.05004
 11 O     0.00000   -0.00347   -0.36794
 12 O    -0.00000    0.00792    0.35619
 13 Sn    0.00000   -0.49020    0.01499
 14 Sn    0.00000   -0.00694    0.12364
 15 O     0.04375    0.04355   -0.03384
 16 O    -0.04375    0.04355   -0.03384
 17 O    -0.00000    0.02640    1.10921
 18 O    -0.00000    0.00679   -0.09388
 19 Sn    0.00000    0.00780   -0.03393
 20 Ir    0.00000   -0.14268   -3.86193
 21 O     0.13019   -0.08950    0.60793
 22 O    -0.13019   -0.08950    0.60793
 23 O    -0.00000    0.01504    0.11311
 24 O    -0.00000    0.00053    1.37970
 25 Sn    0.00000   -0.01569   -2.41122
 26 Sn    0.00000   -0.00185    1.38557
 27 O    -2.40480   -0.02182   -0.72237
 28 O     2.40480   -0.02182   -0.72237
 29 O     0.00000   -0.00221   -0.00263
 30 O     0.00000   -0.00231    0.41632
 31 Sn    0.00000   -0.01774    0.69764
 32 Sn    0.00000   -0.07030    0.11587
 33 O    -0.99640   -0.08855    0.04579
 34 O     0.99640   -0.08855    0.04579
 35 O     0.00000   -0.07302   -0.48813
 36 O     0.00000   -0.02738   -0.04912
 37 Sn   -0.00000    0.48169    0.00809
 38 Sn   -0.00000    0.07438    0.08731
 39 O     0.05322   -0.03078   -0.04521
 40 O    -0.05322   -0.03078   -0.04521
 41 O     0.00000   -0.01402   -0.12339
 42 O    -0.00000    0.00451   -0.05907
 43 Sn    0.00000   -0.02455   -0.04401
 44 Sn    0.00000   -0.07659   -0.15225
 45 O     0.13489    0.11885    0.67879
 46 O    -0.13489    0.11885    0.67879
 47 O     0.00000    0.00121    0.06155
 48 O     0.00000   -0.00263    1.41951
 49 Sn   -0.00000    0.01096   -2.41329
 50 Sn    0.00000   -0.00832    1.42432
 51 O    -2.40450    0.02280   -0.72135
 52 O     2.40450    0.02280   -0.72135
 53 O    -0.00000    0.00937    0.04952
 54 O    -0.00000    0.00558    0.36545
 55 Sn   -0.00000    0.01986    0.71736
 56 Sn   -0.00000    0.04111    0.13007
 57 O    -0.98367   -0.01637    0.07242
 58 O     0.98367   -0.01637    0.07242
 59 O    -0.00000    0.05102   -0.40811
 60 O    -0.00000    0.00558   -0.03986
 61 Sn   -0.00000    0.00977    0.08816
 62 Sn    0.00000   -0.07021    0.08932
 63 O     0.00499   -0.01108   -0.04143
 64 O    -0.00499   -0.01108   -0.04143
 65 O    -0.00000    0.00704   -0.13786
 66 O     0.00000   -0.01168   -0.06847
 67 Sn   -0.00000    0.02317    0.00706
 68 Sn   -0.00000    0.17765    0.18684
 69 O     0.04463   -0.03094    0.02819
 70 O    -0.04463   -0.03094    0.02819
 71 O     0.00000   -0.02441    0.04416
 72 N     0.00000   -0.64902    0.91361
 73 N    -0.00000    0.71080   -0.97158
 74 O     0.00000   -0.02730    0.06756

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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    1.586539   25.822192    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.833917   26.775417    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.017821   25.543043    ( 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  15:30:05  -4.46   +inf  -453.068449    3      1      
iter:   2  15:32:25  -5.10  -3.80  -453.071967    3      1      
iter:   3  15:34:44  -5.51  -3.85  -453.069836    3      1      
iter:   4  15:37:04  -5.29  -4.13  -453.068452    3      1      
iter:   5  15:39:23  -5.78  -4.42  -453.069198    2      1      
iter:   6  15:41:42  -5.90  -4.55  -453.069073    3      1      
iter:   7  15:44:01  -6.09  -4.71  -453.068837    3      1      
iter:   8  15:46:20  -6.41  -4.77  -453.068801    3      1      
iter:   9  15:48:40  -6.96  -4.93  -453.068836    2      1      
iter:  10  15:50:59  -7.09  -5.01  -453.068760    2      1      
iter:  11  15:53:19  -7.42  -5.09  -453.068835    2      1      

Converged after 11 iterations.

Dipole moment: (-61.886803, -57.389795, 0.169953) |e|*Ang

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

Kinetic:       +781.886254
Potential:     -742.012255
External:        +0.000000
XC:            -512.156289
Entropy (-ST):   -0.336215
Local:          +19.381563
--------------------------
Free energy:   -453.236943
Extrapolated:  -453.068835

Fermi level: -6.32456

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64693    0.21371
  0   319     -6.46792    0.17943
  0   320     -6.37378    0.13792
  0   321     -6.35468    0.12772

  1   318     -6.64694    0.42743
  1   319     -6.49105    0.37373
  1   320     -6.37590    0.27804
  1   321     -6.01730    0.01967



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41681
  1 Sn   -0.00000    0.00468   -2.44948
  2 Sn   -0.00000    0.01026    1.43084
  3 O    -2.38262   -0.00093   -0.70511
  4 O     2.38262   -0.00093   -0.70511
  5 O     0.00000   -0.00794    0.04127
  6 O     0.00000   -0.00348    0.36354
  7 Sn    0.00000   -0.00157    0.69213
  8 Sn   -0.00000    0.01634    0.16158
  9 O    -0.93921    0.08812    0.05002
 10 O     0.93921    0.08812    0.05002
 11 O     0.00000   -0.00347   -0.36791
 12 O    -0.00000    0.00794    0.35624
 13 Sn    0.00000   -0.49025    0.01494
 14 Sn    0.00000   -0.00696    0.12364
 15 O     0.04374    0.04354   -0.03385
 16 O    -0.04374    0.04354   -0.03385
 17 O    -0.00000    0.02601    1.10944
 18 O    -0.00000    0.00678   -0.09395
 19 Sn    0.00000    0.00772   -0.03429
 20 Ir    0.00000   -0.14067   -3.86333
 21 O     0.13019   -0.08950    0.60782
 22 O    -0.13019   -0.08950    0.60782
 23 O    -0.00000    0.01504    0.11267
 24 O    -0.00000    0.00053    1.37988
 25 Sn    0.00000   -0.01568   -2.41115
 26 Sn    0.00000   -0.00183    1.38558
 27 O    -2.40498   -0.02182   -0.72254
 28 O     2.40498   -0.02182   -0.72254
 29 O     0.00000   -0.00221   -0.00275
 30 O     0.00000   -0.00230    0.41627
 31 Sn    0.00000   -0.01774    0.69757
 32 Sn    0.00000   -0.07029    0.11575
 33 O    -0.99641   -0.08855    0.04577
 34 O     0.99641   -0.08855    0.04577
 35 O     0.00000   -0.07302   -0.48810
 36 O     0.00000   -0.02739   -0.04909
 37 Sn   -0.00000    0.48179    0.00805
 38 Sn   -0.00000    0.07441    0.08739
 39 O     0.05325   -0.03078   -0.04521
 40 O    -0.05325   -0.03078   -0.04521
 41 O     0.00000   -0.01407   -0.12341
 42 O    -0.00000    0.00449   -0.05904
 43 Sn    0.00000   -0.02446   -0.04422
 44 Sn    0.00000   -0.07647   -0.15273
 45 O     0.13477    0.11869    0.67847
 46 O    -0.13477    0.11869    0.67847
 47 O     0.00000    0.00123    0.06116
 48 O     0.00000   -0.00262    1.41970
 49 Sn   -0.00000    0.01097   -2.41321
 50 Sn    0.00000   -0.00834    1.42433
 51 O    -2.40468    0.02280   -0.72153
 52 O     2.40468    0.02280   -0.72153
 53 O    -0.00000    0.00937    0.04938
 54 O    -0.00000    0.00558    0.36540
 55 Sn   -0.00000    0.01986    0.71731
 56 Sn   -0.00000    0.04111    0.12995
 57 O    -0.98368   -0.01637    0.07240
 58 O     0.98368   -0.01637    0.07240
 59 O    -0.00000    0.05102   -0.40810
 60 O    -0.00000    0.00558   -0.03983
 61 Sn   -0.00000    0.00977    0.08812
 62 Sn    0.00000   -0.07021    0.08940
 63 O     0.00498   -0.01108   -0.04145
 64 O    -0.00498   -0.01108   -0.04145
 65 O    -0.00000    0.00706   -0.13786
 66 O     0.00000   -0.01166   -0.06843
 67 Sn   -0.00000    0.02315    0.00685
 68 Sn   -0.00000    0.17732    0.18624
 69 O     0.04474   -0.03100    0.02791
 70 O    -0.04474   -0.03100    0.02791
 71 O     0.00000   -0.02449    0.04376
 72 N     0.00000   -0.72932    1.03590
 73 N    -0.00000    0.79964   -1.09993
 74 O     0.00000   -0.03136    0.07562

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.585319   25.820746    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.834561   26.777163    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.017915   25.543919    ( 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  16:07:41  -4.63   +inf  -453.066338    3      1      
iter:   2  16:09:59  -5.28  -4.00  -453.068628    3      1      
iter:   3  16:12:18  -5.69  -4.05  -453.067330    3      1      
iter:   4  16:14:36  -5.52  -4.33  -453.066516    3      1      
iter:   5  16:16:56  -6.08  -4.58  -453.066962    2      1      
iter:   6  16:19:15  -6.13  -4.81  -453.066966    3      1      
iter:   7  16:21:34  -6.39  -4.90  -453.066792    3      1      
iter:   8  16:23:53  -6.77  -4.96  -453.066794    3      1      
iter:   9  16:26:12  -7.27  -5.11  -453.066824    2      1      
iter:  10  16:28:32  -7.49  -5.20  -453.066774    2      1      

Converged after 10 iterations.

Dipole moment: (-61.886830, -57.397741, 0.168883) |e|*Ang

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

Kinetic:       +781.753966
Potential:     -741.905260
External:        +0.000000
XC:            -512.128804
Entropy (-ST):   -0.336329
Local:          +19.381488
--------------------------
Free energy:   -453.234939
Extrapolated:  -453.066774

Fermi level: -6.32574

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64780    0.21369
  0   319     -6.46920    0.17947
  0   320     -6.37501    0.13794
  0   321     -6.35568    0.12762

  1   318     -6.64779    0.42738
  1   319     -6.49234    0.37380
  1   320     -6.37713    0.27810
  1   321     -6.01840    0.01965



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41644
  1 Sn   -0.00000    0.00469   -2.44980
  2 Sn   -0.00000    0.01026    1.43009
  3 O    -2.38272   -0.00094   -0.70522
  4 O     2.38272   -0.00094   -0.70522
  5 O     0.00000   -0.00795    0.04133
  6 O     0.00000   -0.00348    0.36359
  7 Sn    0.00000   -0.00157    0.69212
  8 Sn   -0.00000    0.01634    0.16165
  9 O    -0.93919    0.08814    0.04999
 10 O     0.93919    0.08814    0.04999
 11 O     0.00000   -0.00346   -0.36795
 12 O    -0.00000    0.00796    0.35628
 13 Sn    0.00000   -0.49029    0.01488
 14 Sn    0.00000   -0.00699    0.12365
 15 O     0.04375    0.04360   -0.03389
 16 O    -0.04375    0.04360   -0.03389
 17 O    -0.00000    0.02575    1.10891
 18 O    -0.00000    0.00678   -0.09376
 19 Sn    0.00000    0.00748   -0.03313
 20 Ir    0.00000   -0.13938   -3.86321
 21 O     0.13041   -0.09015    0.60909
 22 O    -0.13041   -0.09015    0.60909
 23 O    -0.00000    0.01487    0.11330
 24 O    -0.00000    0.00053    1.37946
 25 Sn    0.00000   -0.01569   -2.41146
 26 Sn    0.00000   -0.00186    1.38480
 27 O    -2.40508   -0.02182   -0.72266
 28 O     2.40508   -0.02182   -0.72266
 29 O     0.00000   -0.00220   -0.00264
 30 O     0.00000   -0.00231    0.41631
 31 Sn    0.00000   -0.01775    0.69756
 32 Sn    0.00000   -0.07030    0.11585
 33 O    -0.99640   -0.08856    0.04574
 34 O     0.99640   -0.08856    0.04574
 35 O     0.00000   -0.07304   -0.48815
 36 O     0.00000   -0.02741   -0.04916
 37 Sn   -0.00000    0.48186    0.00789
 38 Sn   -0.00000    0.07448    0.08736
 39 O     0.05326   -0.03082   -0.04525
 40 O    -0.05326   -0.03082   -0.04525
 41 O     0.00000   -0.01406   -0.12357
 42 O    -0.00000    0.00445   -0.05921
 43 Sn    0.00000   -0.02438   -0.04324
 44 Sn    0.00000   -0.07641   -0.15058
 45 O     0.13501    0.11910    0.67935
 46 O    -0.13501    0.11910    0.67935
 47 O     0.00000    0.00100    0.06170
 48 O     0.00000   -0.00263    1.41926
 49 Sn   -0.00000    0.01096   -2.41355
 50 Sn    0.00000   -0.00832    1.42354
 51 O    -2.40478    0.02280   -0.72164
 52 O     2.40478    0.02280   -0.72164
 53 O    -0.00000    0.00937    0.04951
 54 O    -0.00000    0.00558    0.36544
 55 Sn   -0.00000    0.01986    0.71727
 56 Sn   -0.00000    0.04112    0.13006
 57 O    -0.98365   -0.01637    0.07235
 58 O     0.98365   -0.01637    0.07235
 59 O    -0.00000    0.05103   -0.40815
 60 O    -0.00000    0.00560   -0.03993
 61 Sn   -0.00000    0.00978    0.08826
 62 Sn    0.00000   -0.07025    0.08936
 63 O     0.00502   -0.01110   -0.04147
 64 O    -0.00502   -0.01110   -0.04147
 65 O    -0.00000    0.00705   -0.13797
 66 O     0.00000   -0.01160   -0.06860
 67 Sn   -0.00000    0.02329    0.00800
 68 Sn   -0.00000    0.17714    0.18850
 69 O     0.04437   -0.03087    0.02850
 70 O    -0.04437   -0.03087    0.02850
 71 O     0.00000   -0.02416    0.04423
 72 N     0.00000   -0.78022    1.10817
 73 N    -0.00000    0.85154   -1.17308
 74 O     0.00000   -0.03449    0.08373

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.583789   25.819436    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.835422   26.778821    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.017956   25.544781    ( 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  16:45:13  -4.63   +inf  -453.066703    3      1      
iter:   2  16:47:33  -5.32  -4.13  -453.065109    3      1      
iter:   3  16:49:52  -5.69  -4.24  -453.065915    3      1      
iter:   4  16:52:11  -5.59  -4.40  -453.065214    3      1      
iter:   5  16:54:31  -6.18  -4.70  -453.065449    2      1      
iter:   6  16:56:51  -6.26  -5.02  -453.065464    3      1      
iter:   7  16:59:11  -6.61  -5.08  -453.065414    3      1      
iter:   8  17:01:30  -6.94  -5.15  -453.065365    2      1      
iter:   9  17:03:49  -7.37  -5.21  -453.065433    2      1      
iter:  10  17:06:10  -7.88  -5.31  -453.065421    2      1      

Converged after 10 iterations.

Dipole moment: (-61.886849, -57.400668, 0.167920) |e|*Ang

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

Kinetic:       +781.680418
Potential:     -741.845985
External:        +0.000000
XC:            -512.113212
Entropy (-ST):   -0.336222
Local:          +19.381470
--------------------------
Free energy:   -453.233532
Extrapolated:  -453.065421

Fermi level: -6.32628

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64873    0.21372
  0   319     -6.46966    0.17944
  0   320     -6.37545    0.13790
  0   321     -6.35638    0.12771

  1   318     -6.64873    0.42744
  1   319     -6.49279    0.37375
  1   320     -6.37758    0.27801
  1   321     -6.01904    0.01967



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41659
  1 Sn   -0.00000    0.00468   -2.44972
  2 Sn   -0.00000    0.01026    1.43023
  3 O    -2.38263   -0.00093   -0.70545
  4 O     2.38263   -0.00093   -0.70545
  5 O     0.00000   -0.00794    0.04103
  6 O     0.00000   -0.00348    0.36342
  7 Sn    0.00000   -0.00156    0.69229
  8 Sn   -0.00000    0.01634    0.16169
  9 O    -0.93924    0.08814    0.05000
 10 O     0.93924    0.08814    0.05000
 11 O     0.00000   -0.00345   -0.36797
 12 O    -0.00000    0.00798    0.35643
 13 Sn    0.00000   -0.49022    0.01501
 14 Sn    0.00000   -0.00704    0.12382
 15 O     0.04374    0.04366   -0.03378
 16 O    -0.04374    0.04366   -0.03378
 17 O    -0.00000    0.02544    1.10947
 18 O    -0.00000    0.00677   -0.09329
 19 Sn    0.00000    0.00732   -0.03288
 20 Ir    0.00000   -0.13794   -3.86443
 21 O     0.13044   -0.09020    0.60969
 22 O    -0.13044   -0.09020    0.60969
 23 O    -0.00000    0.01491    0.11351
 24 O    -0.00000    0.00052    1.37967
 25 Sn    0.00000   -0.01569   -2.41139
 26 Sn    0.00000   -0.00185    1.38494
 27 O    -2.40499   -0.02183   -0.72289
 28 O     2.40499   -0.02183   -0.72289
 29 O     0.00000   -0.00221   -0.00295
 30 O     0.00000   -0.00230    0.41616
 31 Sn    0.00000   -0.01776    0.69771
 32 Sn    0.00000   -0.07031    0.11588
 33 O    -0.99645   -0.08856    0.04574
 34 O     0.99645   -0.08856    0.04574
 35 O     0.00000   -0.07304   -0.48816
 36 O     0.00000   -0.02743   -0.04914
 37 Sn   -0.00000    0.48180    0.00792
 38 Sn   -0.00000    0.07453    0.08748
 39 O     0.05325   -0.03088   -0.04515
 40 O    -0.05325   -0.03088   -0.04515
 41 O     0.00000   -0.01415   -0.12348
 42 O    -0.00000    0.00439   -0.05894
 43 Sn    0.00000   -0.02433   -0.04289
 44 Sn    0.00000   -0.07639   -0.14963
 45 O     0.13503    0.11906    0.67985
 46 O    -0.13503    0.11906    0.67985
 47 O     0.00000    0.00076    0.06185
 48 O     0.00000   -0.00261    1.41950
 49 Sn   -0.00000    0.01097   -2.41347
 50 Sn    0.00000   -0.00832    1.42368
 51 O    -2.40470    0.02280   -0.72187
 52 O     2.40470    0.02280   -0.72187
 53 O    -0.00000    0.00938    0.04920
 54 O    -0.00000    0.00558    0.36528
 55 Sn   -0.00000    0.01987    0.71740
 56 Sn   -0.00000    0.04114    0.13009
 57 O    -0.98370   -0.01638    0.07234
 58 O     0.98370   -0.01638    0.07234
 59 O    -0.00000    0.05103   -0.40817
 60 O    -0.00000    0.00560   -0.03992
 61 Sn   -0.00000    0.00979    0.08842
 62 Sn    0.00000   -0.07024    0.08946
 63 O     0.00501   -0.01112   -0.04141
 64 O    -0.00501   -0.01112   -0.04141
 65 O    -0.00000    0.00712   -0.13784
 66 O     0.00000   -0.01152   -0.06842
 67 Sn   -0.00000    0.02338    0.00860
 68 Sn   -0.00000    0.17691    0.18918
 69 O     0.04422   -0.03084    0.02894
 70 O    -0.04422   -0.03084    0.02894
 71 O     0.00000   -0.02398    0.04412
 72 N     0.00000   -0.81330    1.15181
 73 N    -0.00000    0.88476   -1.21351
 74 O     0.00000   -0.04022    0.08378

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.582121   25.818252    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.836431   26.780374    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.017734   25.545476    ( 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  17:22:46  -4.66   +inf  -453.064146    3      1      
iter:   2  17:25:05  -5.37  -4.23  -453.065283    3      1      
iter:   3  17:27:25  -5.73  -4.30  -453.064551    3      1      
iter:   4  17:29:44  -5.65  -4.58  -453.064380    3      1      
iter:   5  17:32:03  -6.42  -4.83  -453.064489    2      1      
iter:   6  17:34:21  -6.39  -5.04  -453.064510    3      1      
iter:   7  17:36:41  -6.68  -5.17  -453.064498    3      1      
iter:   8  17:38:59  -7.12  -5.23  -453.064494    2      1      
iter:   9  17:41:17  -7.61  -5.33  -453.064497    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886850, -57.382318, 0.167120) |e|*Ang

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

Kinetic:       +781.632600
Potential:     -741.808218
External:        +0.000000
XC:            -512.102052
Entropy (-ST):   -0.336230
Local:          +19.381288
--------------------------
Free energy:   -453.232612
Extrapolated:  -453.064497

Fermi level: -6.32687

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64940    0.21373
  0   319     -6.47024    0.17944
  0   320     -6.37603    0.13789
  0   321     -6.35702    0.12774

  1   318     -6.64940    0.42746
  1   319     -6.49337    0.37374
  1   320     -6.37815    0.27799
  1   321     -6.01971    0.01969



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41658
  1 Sn   -0.00000    0.00469   -2.44971
  2 Sn   -0.00000    0.01026    1.43023
  3 O    -2.38261   -0.00093   -0.70546
  4 O     2.38261   -0.00093   -0.70546
  5 O     0.00000   -0.00794    0.04102
  6 O     0.00000   -0.00348    0.36344
  7 Sn    0.00000   -0.00156    0.69231
  8 Sn   -0.00000    0.01634    0.16166
  9 O    -0.93924    0.08814    0.05000
 10 O     0.93924    0.08814    0.05000
 11 O     0.00000   -0.00345   -0.36800
 12 O    -0.00000    0.00800    0.35638
 13 Sn    0.00000   -0.49030    0.01502
 14 Sn    0.00000   -0.00706    0.12384
 15 O     0.04376    0.04367   -0.03383
 16 O    -0.04376    0.04367   -0.03383
 17 O    -0.00000    0.02517    1.10937
 18 O    -0.00000    0.00676   -0.09340
 19 Sn    0.00000    0.00719   -0.03301
 20 Ir    0.00000   -0.13666   -3.86553
 21 O     0.13045   -0.09022    0.60970
 22 O    -0.13045   -0.09022    0.60970
 23 O    -0.00000    0.01500    0.11334
 24 O    -0.00000    0.00052    1.37966
 25 Sn    0.00000   -0.01569   -2.41137
 26 Sn    0.00000   -0.00185    1.38495
 27 O    -2.40497   -0.02182   -0.72290
 28 O     2.40497   -0.02182   -0.72290
 29 O     0.00000   -0.00221   -0.00297
 30 O     0.00000   -0.00230    0.41617
 31 Sn    0.00000   -0.01776    0.69772
 32 Sn    0.00000   -0.07031    0.11588
 33 O    -0.99645   -0.08856    0.04574
 34 O     0.99645   -0.08856    0.04574
 35 O     0.00000   -0.07305   -0.48819
 36 O     0.00000   -0.02743   -0.04921
 37 Sn   -0.00000    0.48189    0.00792
 38 Sn   -0.00000    0.07456    0.08753
 39 O     0.05329   -0.03090   -0.04520
 40 O    -0.05329   -0.03090   -0.04520
 41 O     0.00000   -0.01419   -0.12357
 42 O    -0.00000    0.00436   -0.05902
 43 Sn    0.00000   -0.02423   -0.04301
 44 Sn    0.00000   -0.07628   -0.14957
 45 O     0.13493    0.11902    0.67985
 46 O    -0.13493    0.11902    0.67985
 47 O     0.00000    0.00068    0.06175
 48 O     0.00000   -0.00262    1.41948
 49 Sn   -0.00000    0.01096   -2.41345
 50 Sn    0.00000   -0.00832    1.42369
 51 O    -2.40468    0.02280   -0.72188
 52 O     2.40468    0.02280   -0.72188
 53 O    -0.00000    0.00938    0.04918
 54 O    -0.00000    0.00558    0.36529
 55 Sn   -0.00000    0.01987    0.71742
 56 Sn   -0.00000    0.04113    0.13009
 57 O    -0.98369   -0.01638    0.07234
 58 O     0.98369   -0.01638    0.07234
 59 O    -0.00000    0.05103   -0.40821
 60 O    -0.00000    0.00561   -0.03999
 61 Sn   -0.00000    0.00979    0.08850
 62 Sn    0.00000   -0.07026    0.08950
 63 O     0.00504   -0.01113   -0.04147
 64 O    -0.00504   -0.01113   -0.04147
 65 O    -0.00000    0.00715   -0.13792
 66 O     0.00000   -0.01149   -0.06855
 67 Sn   -0.00000    0.02340    0.00863
 68 Sn   -0.00000    0.17664    0.18902
 69 O     0.04419   -0.03090    0.02881
 70 O    -0.04419   -0.03090    0.02881
 71 O     0.00000   -0.02401    0.04381
 72 N     0.00000   -0.84196    1.17770
 73 N    -0.00000    0.90358   -1.24240
 74 O     0.00000   -0.04168    0.08443

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.580069   25.817385    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.837708   26.781547    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.017440   25.546043    ( 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  18:00:25  -4.65   +inf  -453.065017    2      1      
iter:   2  18:02:44  -5.34  -4.49  -453.064825    3      1      
iter:   3  18:05:03  -5.46  -4.56  -453.065463    3      1      
iter:   4  18:07:22  -5.72  -4.52  -453.065050    3      1      
iter:   5  18:09:41  -6.53  -4.91  -453.064947    2      1      
iter:   6  18:12:00  -6.53  -5.10  -453.064851    2      1      
iter:   7  18:14:19  -6.73  -5.09  -453.064921    2      1      
iter:   8  18:16:38  -7.20  -5.40  -453.064943    2      1      
iter:   9  18:18:58  -7.85  -5.51  -453.064948    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886847, -57.357571, 0.166152) |e|*Ang

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

Kinetic:       +781.699626
Potential:     -741.863100
External:        +0.000000
XC:            -512.115110
Entropy (-ST):   -0.336272
Local:          +19.381771
--------------------------
Free energy:   -453.233083
Extrapolated:  -453.064948

Fermi level: -6.32765

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.65003    0.21372
  0   319     -6.47103    0.17944
  0   320     -6.37685    0.13790
  0   321     -6.35773    0.12769

  1   318     -6.65005    0.42743
  1   319     -6.49416    0.37374
  1   320     -6.37897    0.27802
  1   321     -6.02048    0.01968



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41670
  1 Sn   -0.00000    0.00468   -2.44948
  2 Sn   -0.00000    0.01026    1.43042
  3 O    -2.38281   -0.00093   -0.70546
  4 O     2.38281   -0.00093   -0.70546
  5 O     0.00000   -0.00794    0.04106
  6 O     0.00000   -0.00348    0.36339
  7 Sn    0.00000   -0.00157    0.69227
  8 Sn   -0.00000    0.01634    0.16160
  9 O    -0.93924    0.08814    0.04999
 10 O     0.93924    0.08814    0.04999
 11 O     0.00000   -0.00345   -0.36799
 12 O    -0.00000    0.00801    0.35640
 13 Sn    0.00000   -0.49045    0.01491
 14 Sn    0.00000   -0.00707    0.12401
 15 O     0.04373    0.04366   -0.03382
 16 O    -0.04373    0.04366   -0.03382
 17 O    -0.00000    0.02493    1.10942
 18 O    -0.00000    0.00675   -0.09305
 19 Sn    0.00000    0.00726   -0.03478
 20 Ir    0.00000   -0.13545   -3.87079
 21 O     0.13059   -0.09031    0.60890
 22 O    -0.13059   -0.09031    0.60890
 23 O    -0.00000    0.01519    0.11204
 24 O    -0.00000    0.00054    1.37976
 25 Sn    0.00000   -0.01568   -2.41115
 26 Sn    0.00000   -0.00183    1.38518
 27 O    -2.40516   -0.02182   -0.72289
 28 O     2.40516   -0.02182   -0.72289
 29 O     0.00000   -0.00222   -0.00298
 30 O     0.00000   -0.00230    0.41612
 31 Sn    0.00000   -0.01775    0.69768
 32 Sn    0.00000   -0.07029    0.11583
 33 O    -0.99644   -0.08856    0.04573
 34 O     0.99644   -0.08856    0.04573
 35 O     0.00000   -0.07305   -0.48819
 36 O     0.00000   -0.02743   -0.04915
 37 Sn   -0.00000    0.48203    0.00783
 38 Sn   -0.00000    0.07456    0.08764
 39 O     0.05327   -0.03089   -0.04518
 40 O    -0.05327   -0.03089   -0.04518
 41 O     0.00000   -0.01420   -0.12340
 42 O    -0.00000    0.00439   -0.05870
 43 Sn    0.00000   -0.02436   -0.04440
 44 Sn    0.00000   -0.07604   -0.15180
 45 O     0.13493    0.11912    0.67931
 46 O    -0.13493    0.11912    0.67931
 47 O     0.00000    0.00078    0.06081
 48 O     0.00000   -0.00263    1.41959
 49 Sn   -0.00000    0.01097   -2.41320
 50 Sn    0.00000   -0.00834    1.42393
 51 O    -2.40487    0.02280   -0.72189
 52 O     2.40487    0.02280   -0.72189
 53 O    -0.00000    0.00938    0.04915
 54 O    -0.00000    0.00558    0.36524
 55 Sn   -0.00000    0.01987    0.71741
 56 Sn   -0.00000    0.04112    0.13004
 57 O    -0.98369   -0.01637    0.07233
 58 O     0.98369   -0.01637    0.07233
 59 O    -0.00000    0.05102   -0.40820
 60 O    -0.00000    0.00561   -0.03993
 61 Sn   -0.00000    0.00980    0.08845
 62 Sn    0.00000   -0.07025    0.08966
 63 O     0.00501   -0.01113   -0.04144
 64 O    -0.00501   -0.01113   -0.04144
 65 O    -0.00000    0.00713   -0.13774
 66 O     0.00000   -0.01151   -0.06823
 67 Sn   -0.00000    0.02348    0.00753
 68 Sn   -0.00000    0.17625    0.18630
 69 O     0.04433   -0.03101    0.02832
 70 O    -0.04433   -0.03101    0.02832
 71 O     0.00000   -0.02433    0.04259
 72 N     0.00000   -0.82387    1.16600
 73 N    -0.00000    0.88632   -1.22059
 74 O     0.00000   -0.05843    0.07523

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.577857   25.816773    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.839155   26.782581    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.016834   25.546380    ( 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  18:38:07  -4.60   +inf  -453.067011    3      1      
iter:   2  18:40:25  -5.28  -4.11  -453.065270    3      1      
iter:   3  18:42:43  -5.63  -4.17  -453.066230    3      1      
iter:   4  18:45:02  -5.53  -4.49  -453.066269    3      1      
iter:   5  18:47:21  -6.31  -4.77  -453.066167    2      1      
iter:   6  18:49:41  -6.25  -4.97  -453.065984    2      1      
iter:   7  18:52:01  -6.44  -4.95  -453.066091    2      1      
iter:   8  18:54:19  -6.96  -5.15  -453.066125    2      1      
iter:   9  18:56:38  -7.53  -5.26  -453.066142    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886841, -57.307280, 0.165571) |e|*Ang

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

Kinetic:       +781.788521
Potential:     -741.934763
External:        +0.000000
XC:            -512.133594
Entropy (-ST):   -0.336233
Local:          +19.381810
--------------------------
Free energy:   -453.234258
Extrapolated:  -453.066142

Fermi level: -6.32800

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.65053    0.21373
  0   319     -6.47133    0.17943
  0   320     -6.37716    0.13789
  0   321     -6.35810    0.12771

  1   318     -6.65056    0.42746
  1   319     -6.49446    0.37372
  1   320     -6.37928    0.27799
  1   321     -6.02086    0.01969



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41697
  1 Sn   -0.00000    0.00468   -2.44924
  2 Sn   -0.00000    0.01025    1.43081
  3 O    -2.38290   -0.00094   -0.70551
  4 O     2.38290   -0.00094   -0.70551
  5 O     0.00000   -0.00794    0.04094
  6 O     0.00000   -0.00348    0.36335
  7 Sn    0.00000   -0.00157    0.69234
  8 Sn   -0.00000    0.01634    0.16154
  9 O    -0.93926    0.08814    0.05007
 10 O     0.93926    0.08814    0.05007
 11 O     0.00000   -0.00344   -0.36793
 12 O    -0.00000    0.00803    0.35653
 13 Sn    0.00000   -0.49052    0.01489
 14 Sn    0.00000   -0.00710    0.12414
 15 O     0.04372    0.04368   -0.03372
 16 O    -0.04372    0.04368   -0.03372
 17 O    -0.00000    0.02476    1.10989
 18 O    -0.00000    0.00675   -0.09280
 19 Sn    0.00000    0.00725   -0.03563
 20 Ir    0.00000   -0.13472   -3.87429
 21 O     0.13055   -0.09002    0.60831
 22 O    -0.13055   -0.09002    0.60831
 23 O    -0.00000    0.01552    0.11154
 24 O    -0.00000    0.00054    1.38005
 25 Sn    0.00000   -0.01569   -2.41091
 26 Sn    0.00000   -0.00182    1.38556
 27 O    -2.40526   -0.02182   -0.72293
 28 O     2.40526   -0.02182   -0.72293
 29 O     0.00000   -0.00222   -0.00312
 30 O     0.00000   -0.00230    0.41608
 31 Sn    0.00000   -0.01775    0.69774
 32 Sn    0.00000   -0.07029    0.11579
 33 O    -0.99647   -0.08856    0.04581
 34 O     0.99647   -0.08856    0.04581
 35 O     0.00000   -0.07305   -0.48811
 36 O     0.00000   -0.02743   -0.04904
 37 Sn   -0.00000    0.48208    0.00779
 38 Sn   -0.00000    0.07458    0.08775
 39 O     0.05326   -0.03090   -0.04507
 40 O    -0.05326   -0.03090   -0.04507
 41 O     0.00000   -0.01427   -0.12319
 42 O    -0.00000    0.00437   -0.05841
 43 Sn    0.00000   -0.02436   -0.04523
 44 Sn    0.00000   -0.07585   -0.15308
 45 O     0.13482    0.11897    0.67893
 46 O    -0.13482    0.11897    0.67893
 47 O     0.00000    0.00068    0.06039
 48 O     0.00000   -0.00263    1.41988
 49 Sn   -0.00000    0.01097   -2.41297
 50 Sn    0.00000   -0.00834    1.42431
 51 O    -2.40496    0.02280   -0.72194
 52 O     2.40496    0.02280   -0.72194
 53 O    -0.00000    0.00938    0.04901
 54 O    -0.00000    0.00558    0.36520
 55 Sn   -0.00000    0.01987    0.71750
 56 Sn   -0.00000    0.04111    0.12999
 57 O    -0.98372   -0.01638    0.07241
 58 O     0.98372   -0.01638    0.07241
 59 O    -0.00000    0.05102   -0.40814
 60 O    -0.00000    0.00561   -0.03982
 61 Sn   -0.00000    0.00981    0.08842
 62 Sn    0.00000   -0.07024    0.08976
 63 O     0.00500   -0.01115   -0.04136
 64 O    -0.00500   -0.01115   -0.04136
 65 O    -0.00000    0.00717   -0.13757
 66 O     0.00000   -0.01150   -0.06812
 67 Sn   -0.00000    0.02349    0.00696
 68 Sn   -0.00000    0.17597    0.18472
 69 O     0.04445   -0.03115    0.02798
 70 O    -0.04445   -0.03115    0.02798
 71 O     0.00000   -0.02449    0.04190
 72 N     0.00000   -0.78588    1.13640
 73 N    -0.00000    0.84657   -1.17826
 74 O     0.00000   -0.06448    0.07099

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.575680   25.816672    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.840675   26.783184    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.016038   25.546554    ( 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  19:15:40  -4.59   +inf  -453.069161    3      1      
iter:   2  19:17:59  -5.29  -3.98  -453.067262    3      1      
iter:   3  19:20:17  -5.64  -4.04  -453.068308    3      1      
iter:   4  19:22:36  -5.44  -4.29  -453.068553    3      1      
iter:   5  19:24:54  -6.05  -4.58  -453.068293    2      1      
iter:   6  19:27:12  -6.08  -4.85  -453.068159    3      1      
iter:   7  19:29:31  -6.27  -4.85  -453.068306    3      1      
iter:   8  19:31:48  -6.61  -4.92  -453.068251    2      1      
iter:   9  19:34:07  -7.17  -5.06  -453.068332    2      1      
iter:  10  19:36:26  -7.51  -5.13  -453.068224    2      1      

Converged after 10 iterations.

Dipole moment: (-61.886846, -57.241016, 0.164927) |e|*Ang

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

Kinetic:       +781.929108
Potential:     -742.045130
External:        +0.000000
XC:            -512.166184
Entropy (-ST):   -0.336398
Local:          +19.382181
--------------------------
Free energy:   -453.236423
Extrapolated:  -453.068224

Fermi level: -6.32890

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.65102    0.21369
  0   319     -6.47237    0.17947
  0   320     -6.37814    0.13793
  0   321     -6.35877    0.12758

  1   318     -6.65100    0.42739
  1   319     -6.49550    0.37380
  1   320     -6.38027    0.27807
  1   321     -6.02168    0.01968



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41652
  1 Sn   -0.00000    0.00472   -2.44951
  2 Sn   -0.00000    0.01027    1.43002
  3 O    -2.38316   -0.00093   -0.70570
  4 O     2.38316   -0.00093   -0.70570
  5 O     0.00000   -0.00795    0.04097
  6 O     0.00000   -0.00348    0.36348
  7 Sn    0.00000   -0.00157    0.69220
  8 Sn   -0.00000    0.01634    0.16146
  9 O    -0.93921    0.08816    0.05006
 10 O     0.93921    0.08816    0.05006
 11 O     0.00000   -0.00344   -0.36791
 12 O    -0.00000    0.00803    0.35652
 13 Sn    0.00000   -0.49064    0.01478
 14 Sn    0.00000   -0.00712    0.12410
 15 O     0.04374    0.04370   -0.03382
 16 O    -0.04374    0.04370   -0.03382
 17 O    -0.00000    0.02474    1.10896
 18 O    -0.00000    0.00678   -0.09277
 19 Sn    0.00000    0.00703   -0.03519
 20 Ir    0.00000   -0.13488   -3.87441
 21 O     0.13072   -0.09052    0.60884
 22 O    -0.13072   -0.09052    0.60884
 23 O    -0.00000    0.01559    0.11177
 24 O    -0.00000    0.00051    1.37953
 25 Sn    0.00000   -0.01571   -2.41116
 26 Sn    0.00000   -0.00188    1.38472
 27 O    -2.40551   -0.02182   -0.72313
 28 O     2.40551   -0.02182   -0.72313
 29 O     0.00000   -0.00220   -0.00297
 30 O     0.00000   -0.00231    0.41619
 31 Sn    0.00000   -0.01775    0.69761
 32 Sn    0.00000   -0.07028    0.11578
 33 O    -0.99642   -0.08857    0.04580
 34 O     0.99642   -0.08857    0.04580
 35 O     0.00000   -0.07306   -0.48809
 36 O     0.00000   -0.02744   -0.04908
 37 Sn   -0.00000    0.48222    0.00763
 38 Sn   -0.00000    0.07467    0.08769
 39 O     0.05328   -0.03091   -0.04517
 40 O    -0.05328   -0.03091   -0.04517
 41 O     0.00000   -0.01423   -0.12332
 42 O    -0.00000    0.00435   -0.05856
 43 Sn    0.00000   -0.02431   -0.04508
 44 Sn    0.00000   -0.07569   -0.15222
 45 O     0.13503    0.11952    0.67944
 46 O    -0.13503    0.11952    0.67944
 47 O     0.00000    0.00059    0.06039
 48 O     0.00000   -0.00262    1.41932
 49 Sn   -0.00000    0.01096   -2.41326
 50 Sn    0.00000   -0.00830    1.42344
 51 O    -2.40522    0.02280   -0.72209
 52 O     2.40522    0.02280   -0.72209
 53 O    -0.00000    0.00937    0.04921
 54 O    -0.00000    0.00559    0.36531
 55 Sn   -0.00000    0.01987    0.71736
 56 Sn   -0.00000    0.04110    0.13000
 57 O    -0.98366   -0.01638    0.07241
 58 O     0.98366   -0.01638    0.07241
 59 O    -0.00000    0.05102   -0.40812
 60 O    -0.00000    0.00561   -0.03988
 61 Sn   -0.00000    0.00982    0.08857
 62 Sn    0.00000   -0.07031    0.08975
 63 O     0.00507   -0.01116   -0.04141
 64 O    -0.00507   -0.01116   -0.04141
 65 O    -0.00000    0.00713   -0.13768
 66 O     0.00000   -0.01150   -0.06830
 67 Sn   -0.00000    0.02368    0.00733
 68 Sn   -0.00000    0.17598    0.18582
 69 O     0.04417   -0.03113    0.02814
 70 O    -0.04417   -0.03113    0.02814
 71 O     0.00000   -0.02448    0.04163
 72 N     0.00000   -0.72448    1.06801
 73 N    -0.00000    0.78753   -1.09482
 74 O     0.00000   -0.06270    0.05904

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.573472   25.816459    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.842072   26.783966    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.014991   25.546627    ( 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  19:53:10  -4.58   +inf  -453.072703    3      1      
iter:   2  19:55:29  -5.14  -3.82  -453.067988    3      1      
iter:   3  19:57:48  -5.51  -3.88  -453.069913    3      1      
iter:   4  20:00:07  -5.45  -4.40  -453.069937    3      1      
iter:   5  20:02:26  -6.17  -4.68  -453.070101    3      1      
iter:   6  20:04:44  -6.15  -4.74  -453.069700    3      1      
iter:   7  20:07:02  -6.41  -4.85  -453.069783    2      1      
iter:   8  20:09:21  -6.79  -4.99  -453.069884    2      1      
iter:   9  20:11:39  -7.33  -5.16  -453.069895    2      1      
iter:  10  20:13:57  -7.59  -5.20  -453.069864    2      1      

Converged after 10 iterations.

Dipole moment: (-61.886847, -57.155433, 0.164915) |e|*Ang

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

Kinetic:       +782.026574
Potential:     -742.122740
External:        +0.000000
XC:            -512.187567
Entropy (-ST):   -0.336361
Local:          +19.382049
--------------------------
Free energy:   -453.238045
Extrapolated:  -453.069864

Fermi level: -6.32872

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.65095    0.21370
  0   319     -6.47211    0.17944
  0   320     -6.37791    0.13790
  0   321     -6.35878    0.12769

  1   318     -6.65103    0.42742
  1   319     -6.49524    0.37375
  1   320     -6.38003    0.27802
  1   321     -6.02168    0.01971



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41657
  1 Sn   -0.00000    0.00466   -2.44954
  2 Sn   -0.00000    0.01023    1.43026
  3 O    -2.38292   -0.00092   -0.70548
  4 O     2.38292   -0.00092   -0.70548
  5 O     0.00000   -0.00794    0.04124
  6 O     0.00000   -0.00349    0.36347
  7 Sn    0.00000   -0.00157    0.69228
  8 Sn   -0.00000    0.01634    0.16158
  9 O    -0.93922    0.08812    0.05010
 10 O     0.93922    0.08812    0.05010
 11 O     0.00000   -0.00344   -0.36787
 12 O    -0.00000    0.00803    0.35655
 13 Sn    0.00000   -0.49063    0.01489
 14 Sn    0.00000   -0.00713    0.12412
 15 O     0.04376    0.04373   -0.03374
 16 O    -0.04376    0.04373   -0.03374
 17 O    -0.00000    0.02469    1.10936
 18 O    -0.00000    0.00676   -0.09276
 19 Sn    0.00000    0.00691   -0.03469
 20 Ir    0.00000   -0.13481   -3.87361
 21 O     0.13052   -0.09014    0.60909
 22 O    -0.13052   -0.09014    0.60909
 23 O    -0.00000    0.01568    0.11197
 24 O    -0.00000    0.00053    1.37970
 25 Sn    0.00000   -0.01567   -2.41124
 26 Sn    0.00000   -0.00175    1.38511
 27 O    -2.40527   -0.02183   -0.72289
 28 O     2.40527   -0.02183   -0.72289
 29 O     0.00000   -0.00224   -0.00296
 30 O     0.00000   -0.00229    0.41621
 31 Sn    0.00000   -0.01775    0.69767
 32 Sn    0.00000   -0.07029    0.11582
 33 O    -0.99641   -0.08854    0.04584
 34 O     0.99641   -0.08854    0.04584
 35 O     0.00000   -0.07306   -0.48806
 36 O     0.00000   -0.02746   -0.04906
 37 Sn   -0.00000    0.48223    0.00773
 38 Sn   -0.00000    0.07468    0.08776
 39 O     0.05329   -0.03094   -0.04509
 40 O    -0.05329   -0.03094   -0.04509
 41 O     0.00000   -0.01430   -0.12331
 42 O    -0.00000    0.00431   -0.05853
 43 Sn    0.00000   -0.02427   -0.04490
 44 Sn    0.00000   -0.07554   -0.15207
 45 O     0.13489    0.11912    0.67963
 46 O    -0.13489    0.11912    0.67963
 47 O     0.00000    0.00041    0.06058
 48 O     0.00000   -0.00263    1.41961
 49 Sn   -0.00000    0.01097   -2.41321
 50 Sn    0.00000   -0.00839    1.42390
 51 O    -2.40499    0.02279   -0.72193
 52 O     2.40499    0.02279   -0.72193
 53 O    -0.00000    0.00940    0.04911
 54 O    -0.00000    0.00557    0.36534
 55 Sn   -0.00000    0.01987    0.71744
 56 Sn   -0.00000    0.04111    0.13000
 57 O    -0.98369   -0.01637    0.07243
 58 O     0.98369   -0.01637    0.07243
 59 O    -0.00000    0.05103   -0.40809
 60 O    -0.00000    0.00562   -0.03986
 61 Sn   -0.00000    0.00982    0.08859
 62 Sn    0.00000   -0.07030    0.08984
 63 O     0.00506   -0.01116   -0.04136
 64 O    -0.00506   -0.01116   -0.04136
 65 O    -0.00000    0.00720   -0.13768
 66 O     0.00000   -0.01145   -0.06830
 67 Sn   -0.00000    0.02374    0.00756
 68 Sn   -0.00000    0.17599    0.18634
 69 O     0.04427   -0.03112    0.02817
 70 O    -0.04427   -0.03112    0.02817
 71 O     0.00000   -0.02439    0.04169
 72 N     0.00000   -0.67173    1.01441
 73 N    -0.00000    0.72781   -1.03526
 74 O     0.00000   -0.05336    0.06334

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.571348   25.817102    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.843665   26.783927    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.013786   25.546552    ( 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  20:30:37  -4.46   +inf  -453.076471    3      1      
iter:   2  20:32:57  -5.05  -3.69  -453.070931    3      1      
iter:   3  20:35:16  -5.45  -3.75  -453.073054    3      1      
iter:   4  20:37:34  -5.26  -4.12  -453.073234    3      1      
iter:   5  20:39:53  -5.77  -4.42  -453.073432    3      1      
iter:   6  20:42:13  -5.88  -4.50  -453.072952    3      1      
iter:   7  20:44:32  -6.08  -4.73  -453.072898    3      1      
iter:   8  20:46:51  -6.39  -4.74  -453.072948    3      1      
iter:   9  20:49:10  -6.94  -4.86  -453.072971    2      1      
iter:  10  20:51:29  -7.14  -4.95  -453.073050    2      1      
iter:  11  20:53:49  -7.49  -5.07  -453.072991    2      1      

Converged after 11 iterations.

Dipole moment: (-61.886874, -57.054600, 0.164081) |e|*Ang

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

Kinetic:       +782.281064
Potential:     -742.327611
External:        +0.000000
XC:            -512.241065
Entropy (-ST):   -0.336337
Local:          +19.382790
--------------------------
Free energy:   -453.241160
Extrapolated:  -453.072991

Fermi level: -6.32958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.65178    0.21370
  0   319     -6.47298    0.17945
  0   320     -6.37879    0.13791
  0   321     -6.35944    0.12758

  1   318     -6.65183    0.42741
  1   319     -6.49611    0.37375
  1   320     -6.38092    0.27805
  1   321     -6.02237    0.01968



Forces in eV/Ang:
  0 O    -0.00000    0.00211    1.41679
  1 Sn   -0.00000    0.00467   -2.44953
  2 Sn   -0.00000    0.01025    1.42962
  3 O    -2.38350   -0.00094   -0.70616
  4 O     2.38350   -0.00094   -0.70616
  5 O     0.00000   -0.00794    0.04090
  6 O     0.00000   -0.00348    0.36336
  7 Sn    0.00000   -0.00156    0.69211
  8 Sn   -0.00000    0.01634    0.16130
  9 O    -0.93924    0.08813    0.05003
 10 O     0.93924    0.08813    0.05003
 11 O     0.00000   -0.00344   -0.36789
 12 O    -0.00000    0.00804    0.35668
 13 Sn    0.00000   -0.49059    0.01475
 14 Sn    0.00000   -0.00715    0.12430
 15 O     0.04368    0.04372   -0.03378
 16 O    -0.04368    0.04372   -0.03378
 17 O    -0.00000    0.02478    1.10947
 18 O    -0.00000    0.00680   -0.09235
 19 Sn    0.00000    0.00682   -0.03520
 20 Ir    0.00000   -0.13551   -3.87628
 21 O     0.13073   -0.09022    0.60885
 22 O    -0.13073   -0.09022    0.60885
 23 O    -0.00000    0.01586    0.11149
 24 O    -0.00000    0.00053    1.37983
 25 Sn    0.00000   -0.01568   -2.41121
 26 Sn    0.00000   -0.00181    1.38440
 27 O    -2.40585   -0.02182   -0.72358
 28 O     2.40585   -0.02182   -0.72358
 29 O     0.00000   -0.00223   -0.00320
 30 O     0.00000   -0.00230    0.41610
 31 Sn    0.00000   -0.01776    0.69750
 32 Sn    0.00000   -0.07030    0.11559
 33 O    -0.99644   -0.08855    0.04577
 34 O     0.99644   -0.08855    0.04577
 35 O     0.00000   -0.07306   -0.48808
 36 O     0.00000   -0.02745   -0.04900
 37 Sn   -0.00000    0.48216    0.00752
 38 Sn   -0.00000    0.07469    0.08790
 39 O     0.05319   -0.03090   -0.04513
 40 O    -0.05319   -0.03090   -0.04513
 41 O     0.00000   -0.01424   -0.12324
 42 O    -0.00000    0.00431   -0.05804
 43 Sn    0.00000   -0.02436   -0.04537
 44 Sn    0.00000   -0.07537   -0.15257
 45 O     0.13514    0.11943    0.67978
 46 O    -0.13514    0.11943    0.67978
 47 O     0.00000    0.00030    0.06038
 48 O     0.00000   -0.00262    1.41961
 49 Sn   -0.00000    0.01098   -2.41325
 50 Sn    0.00000   -0.00835    1.42316
 51 O    -2.40557    0.02280   -0.72260
 52 O     2.40557    0.02280   -0.72260
 53 O    -0.00000    0.00938    0.04891
 54 O    -0.00000    0.00558    0.36522
 55 Sn   -0.00000    0.01987    0.71723
 56 Sn   -0.00000    0.04113    0.12979
 57 O    -0.98371   -0.01638    0.07236
 58 O     0.98371   -0.01638    0.07236
 59 O    -0.00000    0.05102   -0.40811
 60 O    -0.00000    0.00561   -0.03982
 61 Sn   -0.00000    0.00983    0.08848
 62 Sn    0.00000   -0.07029    0.09002
 63 O     0.00499   -0.01119   -0.04138
 64 O    -0.00499   -0.01119   -0.04138
 65 O    -0.00000    0.00713   -0.13762
 66 O     0.00000   -0.01147   -0.06795
 67 Sn   -0.00000    0.02393    0.00734
 68 Sn   -0.00000    0.17589    0.18539
 69 O     0.04429   -0.03118    0.02826
 70 O    -0.04429   -0.03118    0.02826
 71 O     0.00000   -0.02452    0.04095
 72 N     0.00000   -0.56961    0.88406
 73 N    -0.00000    0.62913   -0.88846
 74 O     0.00000   -0.04945    0.04699

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.569433   25.817405    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.844955   26.784286    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.012416   25.546423    ( 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  21:08:08  -4.60   +inf  -453.077094    3      1      
iter:   2  21:10:28  -5.20  -3.80  -453.072866    3      1      
iter:   3  21:12:46  -5.59  -3.88  -453.074611    3      1      
iter:   4  21:15:04  -5.43  -4.25  -453.074930    3      1      
iter:   5  21:17:23  -6.09  -4.58  -453.075013    3      1      
iter:   6  21:19:41  -6.14  -4.67  -453.074679    3      1      
iter:   7  21:22:01  -6.29  -4.85  -453.074740    3      1      
iter:   8  21:24:20  -6.63  -4.88  -453.074738    3      1      
iter:   9  21:26:40  -7.29  -5.06  -453.074752    2      1      
iter:  10  21:28:58  -7.40  -5.12  -453.074798    2      1      

Converged after 10 iterations.

Dipole moment: (-61.886850, -56.942511, 0.164507) |e|*Ang

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

Kinetic:       +782.408759
Potential:     -742.428820
External:        +0.000000
XC:            -512.269101
Entropy (-ST):   -0.336298
Local:          +19.382514
--------------------------
Free energy:   -453.242946
Extrapolated:  -453.074798

Fermi level: -6.32895

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.65158    0.21374
  0   319     -6.47228    0.17943
  0   320     -6.37807    0.13786
  0   321     -6.35905    0.12771

  1   318     -6.65155    0.42747
  1   319     -6.49541    0.37372
  1   320     -6.38019    0.27795
  1   321     -6.02198    0.01972



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41697
  1 Sn   -0.00000    0.00473   -2.44937
  2 Sn   -0.00000    0.01028    1.43029
  3 O    -2.38316   -0.00094   -0.70592
  4 O     2.38316   -0.00094   -0.70592
  5 O     0.00000   -0.00794    0.04066
  6 O     0.00000   -0.00348    0.36328
  7 Sn    0.00000   -0.00157    0.69231
  8 Sn   -0.00000    0.01633    0.16139
  9 O    -0.93928    0.08817    0.05004
 10 O     0.93928    0.08817    0.05004
 11 O     0.00000   -0.00344   -0.36793
 12 O    -0.00000    0.00804    0.35667
 13 Sn    0.00000   -0.49059    0.01489
 14 Sn    0.00000   -0.00717    0.12421
 15 O     0.04375    0.04378   -0.03370
 16 O    -0.04375    0.04378   -0.03370
 17 O    -0.00000    0.02483    1.10956
 18 O    -0.00000    0.00677   -0.09242
 19 Sn    0.00000    0.00664   -0.03449
 20 Ir    0.00000   -0.13625   -3.87499
 21 O     0.13052   -0.08996    0.60907
 22 O    -0.13052   -0.08996    0.60907
 23 O    -0.00000    0.01603    0.11225
 24 O    -0.00000    0.00052    1.37994
 25 Sn    0.00000   -0.01573   -2.41102
 26 Sn    0.00000   -0.00190    1.38496
 27 O    -2.40552   -0.02181   -0.72335
 28 O     2.40552   -0.02181   -0.72335
 29 O     0.00000   -0.00220   -0.00324
 30 O     0.00000   -0.00231    0.41599
 31 Sn    0.00000   -0.01775    0.69770
 32 Sn    0.00000   -0.07028    0.11574
 33 O    -0.99649   -0.08858    0.04577
 34 O     0.99649   -0.08858    0.04577
 35 O     0.00000   -0.07308   -0.48812
 36 O     0.00000   -0.02747   -0.04904
 37 Sn   -0.00000    0.48216    0.00761
 38 Sn   -0.00000    0.07472    0.08783
 39 O     0.05324   -0.03095   -0.04507
 40 O    -0.05324   -0.03095   -0.04507
 41 O     0.00000   -0.01432   -0.12317
 42 O    -0.00000    0.00431   -0.05818
 43 Sn    0.00000   -0.02425   -0.04527
 44 Sn    0.00000   -0.07527   -0.15223
 45 O     0.13505    0.11926    0.67995
 46 O    -0.13505    0.11926    0.67995
 47 O     0.00000    0.00014    0.06080
 48 O     0.00000   -0.00260    1.41970
 49 Sn   -0.00000    0.01096   -2.41314
 50 Sn    0.00000   -0.00828    1.42367
 51 O    -2.40521    0.02280   -0.72230
 52 O     2.40521    0.02280   -0.72230
 53 O    -0.00000    0.00936    0.04895
 54 O    -0.00000    0.00559    0.36511
 55 Sn   -0.00000    0.01988    0.71742
 56 Sn   -0.00000    0.04111    0.12997
 57 O    -0.98371   -0.01639    0.07236
 58 O     0.98371   -0.01639    0.07236
 59 O    -0.00000    0.05104   -0.40814
 60 O    -0.00000    0.00563   -0.03986
 61 Sn   -0.00000    0.00985    0.08861
 62 Sn    0.00000   -0.07030    0.08992
 63 O     0.00504   -0.01120   -0.04134
 64 O    -0.00504   -0.01120   -0.04134
 65 O    -0.00000    0.00723   -0.13756
 66 O     0.00000   -0.01145   -0.06821
 67 Sn   -0.00000    0.02399    0.00766
 68 Sn   -0.00000    0.17609    0.18656
 69 O     0.04421   -0.03118    0.02829
 70 O    -0.04421   -0.03118    0.02829
 71 O     0.00000   -0.02443    0.04136
 72 N     0.00000   -0.50500    0.79072
 73 N    -0.00000    0.54549   -0.80141
 74 O     0.00000   -0.03019    0.05511

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.567562   25.818439    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.846393   26.783847    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.011057   25.546210    ( 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  21:45:38  -4.43   +inf  -453.080131    3      1      
iter:   2  21:47:57  -5.05  -3.70  -453.075544    3      1      
iter:   3  21:50:14  -5.47  -3.76  -453.077329    3      1      
iter:   4  21:52:34  -5.20  -4.03  -453.077771    3      1      
iter:   5  21:54:52  -5.65  -4.37  -453.077729    3      1      
iter:   6  21:57:11  -5.83  -4.52  -453.077310    3      1      
iter:   7  21:59:31  -6.03  -4.68  -453.077324    3      1      
iter:   8  22:01:50  -6.26  -4.69  -453.077340    3      1      
iter:   9  22:04:10  -6.90  -4.82  -453.077362    2      1      
iter:  10  22:06:28  -7.03  -4.90  -453.077441    2      1      
iter:  11  22:08:48  -7.50  -5.04  -453.077318    2      1      

Converged after 11 iterations.

Dipole moment: (-61.886860, -56.828510, 0.164235) |e|*Ang

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

Kinetic:       +782.701067
Potential:     -742.662810
External:        +0.000000
XC:            -512.330754
Entropy (-ST):   -0.336463
Local:          +19.383410
--------------------------
Free energy:   -453.245550
Extrapolated:  -453.077318

Fermi level: -6.32966

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.65160    0.21368
  0   319     -6.47313    0.17947
  0   320     -6.37892    0.13794
  0   321     -6.35937    0.12750

  1   318     -6.65161    0.42736
  1   319     -6.49626    0.37380
  1   320     -6.38104    0.27809
  1   321     -6.02246    0.01968



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41645
  1 Sn   -0.00000    0.00467   -2.44956
  2 Sn   -0.00000    0.01026    1.42943
  3 O    -2.38361   -0.00093   -0.70619
  4 O     2.38361   -0.00093   -0.70619
  5 O     0.00000   -0.00794    0.04091
  6 O     0.00000   -0.00348    0.36342
  7 Sn    0.00000   -0.00157    0.69206
  8 Sn   -0.00000    0.01633    0.16127
  9 O    -0.93923    0.08815    0.05003
 10 O     0.93923    0.08815    0.05003
 11 O     0.00000   -0.00343   -0.36787
 12 O    -0.00000    0.00804    0.35668
 13 Sn    0.00000   -0.49075    0.01456
 14 Sn    0.00000   -0.00715    0.12419
 15 O     0.04369    0.04375   -0.03383
 16 O    -0.04369    0.04375   -0.03383
 17 O    -0.00000    0.02500    1.10879
 18 O    -0.00000    0.00682   -0.09235
 19 Sn    0.00000    0.00664   -0.03514
 20 Ir    0.00000   -0.13679   -3.87798
 21 O     0.13079   -0.09021    0.60863
 22 O    -0.13079   -0.09021    0.60863
 23 O    -0.00000    0.01625    0.11154
 24 O    -0.00000    0.00053    1.37961
 25 Sn    0.00000   -0.01567   -2.41122
 26 Sn    0.00000   -0.00185    1.38416
 27 O    -2.40597   -0.02182   -0.72361
 28 O     2.40597   -0.02182   -0.72361
 29 O     0.00000   -0.00221   -0.00310
 30 O     0.00000   -0.00230    0.41614
 31 Sn    0.00000   -0.01775    0.69746
 32 Sn    0.00000   -0.07028    0.11563
 33 O    -0.99643   -0.08857    0.04578
 34 O     0.99643   -0.08857    0.04578
 35 O     0.00000   -0.07307   -0.48806
 36 O     0.00000   -0.02747   -0.04900
 37 Sn   -0.00000    0.48228    0.00735
 38 Sn   -0.00000    0.07473    0.08777
 39 O     0.05319   -0.03091   -0.04516
 40 O    -0.05319   -0.03091   -0.04516
 41 O     0.00000   -0.01425   -0.12326
 42 O    -0.00000    0.00429   -0.05811
 43 Sn    0.00000   -0.02436   -0.04577
 44 Sn    0.00000   -0.07507   -0.15274
 45 O     0.13523    0.11970    0.67998
 46 O    -0.13523    0.11970    0.67998
 47 O     0.00000    0.00017    0.06035
 48 O     0.00000   -0.00262    1.41942
 49 Sn   -0.00000    0.01097   -2.41333
 50 Sn    0.00000   -0.00832    1.42290
 51 O    -2.40567    0.02280   -0.72259
 52 O     2.40567    0.02280   -0.72259
 53 O    -0.00000    0.00937    0.04904
 54 O    -0.00000    0.00558    0.36525
 55 Sn   -0.00000    0.01987    0.71719
 56 Sn   -0.00000    0.04111    0.12985
 57 O    -0.98368   -0.01638    0.07237
 58 O     0.98368   -0.01638    0.07237
 59 O    -0.00000    0.05103   -0.40808
 60 O    -0.00000    0.00562   -0.03982
 61 Sn   -0.00000    0.00984    0.08845
 62 Sn    0.00000   -0.07034    0.08995
 63 O     0.00502   -0.01120   -0.04142
 64 O    -0.00502   -0.01120   -0.04142
 65 O    -0.00000    0.00712   -0.13767
 66 O     0.00000   -0.01148   -0.06816
 67 Sn   -0.00000    0.02412    0.00738
 68 Sn   -0.00000    0.17595    0.18555
 69 O     0.04420   -0.03126    0.02819
 70 O    -0.04420   -0.03126    0.02819
 71 O     0.00000   -0.02466    0.04061
 72 N     0.00000   -0.37756    0.62085
 73 N    -0.00000    0.42550   -0.62496
 74 O     0.00000   -0.02557    0.04228

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.566161   25.818778    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.847364   26.784061    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.009663   25.546068    ( 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  22:25:40  -4.77   +inf  -453.081777    3      1      
iter:   2  22:28:00  -5.20  -3.75  -453.075985    4      1      
iter:   3  22:30:19  -5.60  -3.82  -453.078207    3      1      
iter:   4  22:32:38  -5.58  -4.37  -453.078288    3      1      
iter:   5  22:34:56  -6.22  -4.62  -453.078567    3      1      
iter:   6  22:37:15  -6.31  -4.69  -453.078188    2      1      
iter:   7  22:39:34  -6.55  -4.90  -453.078216    3      1      
iter:   8  22:41:52  -6.84  -4.95  -453.078296    3      1      
iter:   9  22:44:11  -7.53  -5.19  -453.078296    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886820, -56.713462, 0.164993) |e|*Ang

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

Kinetic:       +782.804936
Potential:     -742.747297
External:        +0.000000
XC:            -512.350559
Entropy (-ST):   -0.336406
Local:          +19.382827
--------------------------
Free energy:   -453.246500
Extrapolated:  -453.078296

Fermi level: -6.32854

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.65089    0.21371
  0   319     -6.47187    0.17943
  0   320     -6.37770    0.13789
  0   321     -6.35867    0.12773

  1   318     -6.65089    0.42743
  1   319     -6.49500    0.37371
  1   320     -6.37982    0.27799
  1   321     -6.02170    0.01975



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41691
  1 Sn   -0.00000    0.00468   -2.44926
  2 Sn   -0.00000    0.01026    1.43089
  3 O    -2.38296   -0.00093   -0.70531
  4 O     2.38296   -0.00093   -0.70531
  5 O     0.00000   -0.00794    0.04115
  6 O     0.00000   -0.00348    0.36352
  7 Sn    0.00000   -0.00158    0.69227
  8 Sn   -0.00000    0.01634    0.16143
  9 O    -0.93923    0.08815    0.05017
 10 O     0.93923    0.08815    0.05017
 11 O     0.00000   -0.00344   -0.36776
 12 O    -0.00000    0.00803    0.35666
 13 Sn    0.00000   -0.49081    0.01477
 14 Sn    0.00000   -0.00711    0.12411
 15 O     0.04377    0.04373   -0.03363
 16 O    -0.04377    0.04373   -0.03363
 17 O    -0.00000    0.02502    1.10955
 18 O    -0.00000    0.00681   -0.09267
 19 Sn    0.00000    0.00676   -0.03538
 20 Ir    0.00000   -0.13696   -3.87723
 21 O     0.13035   -0.08918    0.60758
 22 O    -0.13035   -0.08918    0.60758
 23 O    -0.00000    0.01656    0.11128
 24 O    -0.00000    0.00052    1.37999
 25 Sn    0.00000   -0.01569   -2.41092
 26 Sn    0.00000   -0.00185    1.38562
 27 O    -2.40532   -0.02182   -0.72274
 28 O     2.40532   -0.02182   -0.72274
 29 O     0.00000   -0.00221   -0.00285
 30 O     0.00000   -0.00231    0.41624
 31 Sn    0.00000   -0.01774    0.69769
 32 Sn    0.00000   -0.07026    0.11578
 33 O    -0.99643   -0.08856    0.04591
 34 O     0.99643   -0.08856    0.04591
 35 O     0.00000   -0.07307   -0.48796
 36 O     0.00000   -0.02747   -0.04890
 37 Sn   -0.00000    0.48234    0.00770
 38 Sn   -0.00000    0.07467    0.08781
 39 O     0.05327   -0.03091   -0.04495
 40 O    -0.05327   -0.03091   -0.04495
 41 O     0.00000   -0.01437   -0.12301
 42 O    -0.00000    0.00427   -0.05812
 43 Sn    0.00000   -0.02427   -0.04643
 44 Sn    0.00000   -0.07495   -0.15441
 45 O     0.13465    0.11888    0.67923
 46 O    -0.13465    0.11888    0.67923
 47 O     0.00000    0.00015    0.06000
 48 O     0.00000   -0.00260    1.41981
 49 Sn   -0.00000    0.01097   -2.41300
 50 Sn    0.00000   -0.00832    1.42436
 51 O    -2.40502    0.02280   -0.72171
 52 O     2.40502    0.02280   -0.72171
 53 O    -0.00000    0.00938    0.04930
 54 O    -0.00000    0.00559    0.36536
 55 Sn   -0.00000    0.01987    0.71745
 56 Sn   -0.00000    0.04109    0.13001
 57 O    -0.98369   -0.01638    0.07252
 58 O     0.98369   -0.01638    0.07252
 59 O    -0.00000    0.05104   -0.40798
 60 O    -0.00000    0.00563   -0.03968
 61 Sn   -0.00000    0.00985    0.08845
 62 Sn    0.00000   -0.07031    0.08999
 63 O     0.00503   -0.01118   -0.04126
 64 O    -0.00503   -0.01118   -0.04126
 65 O    -0.00000    0.00722   -0.13754
 66 O     0.00000   -0.01146   -0.06832
 67 Sn   -0.00000    0.02393    0.00666
 68 Sn   -0.00000    0.17596    0.18426
 69 O     0.04454   -0.03151    0.02745
 70 O    -0.04454   -0.03151    0.02745
 71 O     0.00000   -0.02488    0.04037
 72 N     0.00000   -0.32489    0.53591
 73 N    -0.00000    0.35216   -0.55921
 74 O     0.00000   -0.00253    0.05536

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.564738   25.819304    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.848219   26.783839    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.008613   25.546121    ( 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  23:03:09  -4.78   +inf  -453.081275    3      1      
iter:   2  23:05:29  -5.37  -3.85  -453.077746    3      1      
iter:   3  23:07:48  -5.78  -3.91  -453.079252    3      1      
iter:   4  23:10:07  -5.57  -4.24  -453.079529    3      1      
iter:   5  23:12:26  -6.00  -4.57  -453.079540    3      1      
iter:   6  23:14:44  -6.22  -4.73  -453.079333    3      1      
iter:   7  23:17:03  -6.43  -4.91  -453.079308    3      1      
iter:   8  23:19:23  -6.59  -4.90  -453.079302    3      1      
iter:   9  23:21:41  -7.30  -5.01  -453.079322    2      1      
iter:  10  23:24:00  -7.40  -5.10  -453.079392    2      1      

Converged after 10 iterations.

Dipole moment: (-61.886859, -56.626022, 0.163825) |e|*Ang

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

Kinetic:       +782.971923
Potential:     -742.878716
External:        +0.000000
XC:            -512.388091
Entropy (-ST):   -0.336297
Local:          +19.383640
--------------------------
Free energy:   -453.247541
Extrapolated:  -453.079392

Fermi level: -6.32933

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.65212    0.21375
  0   319     -6.47259    0.17940
  0   320     -6.37837    0.13782
  0   321     -6.35967    0.12784

  1   318     -6.65215    0.42750
  1   319     -6.49573    0.37368
  1   320     -6.38050    0.27787
  1   321     -6.02263    0.01977



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41697
  1 Sn   -0.00000    0.00467   -2.44955
  2 Sn   -0.00000    0.01025    1.43010
  3 O    -2.38301   -0.00093   -0.70582
  4 O     2.38301   -0.00093   -0.70582
  5 O     0.00000   -0.00794    0.04087
  6 O     0.00000   -0.00349    0.36331
  7 Sn    0.00000   -0.00157    0.69231
  8 Sn   -0.00000    0.01633    0.16141
  9 O    -0.93925    0.08814    0.05002
 10 O     0.93925    0.08814    0.05002
 11 O     0.00000   -0.00344   -0.36799
 12 O    -0.00000    0.00803    0.35649
 13 Sn    0.00000   -0.49060    0.01507
 14 Sn    0.00000   -0.00717    0.12433
 15 O     0.04380    0.04380   -0.03379
 16 O    -0.04380    0.04380   -0.03379
 17 O    -0.00000    0.02516    1.10926
 18 O    -0.00000    0.00680   -0.09264
 19 Sn    0.00000    0.00640   -0.03371
 20 Ir    0.00000   -0.13808   -3.87474
 21 O     0.13041   -0.08957    0.60899
 22 O    -0.13041   -0.08957    0.60899
 23 O    -0.00000    0.01642    0.11239
 24 O    -0.00000    0.00053    1.38005
 25 Sn    0.00000   -0.01568   -2.41122
 26 Sn    0.00000   -0.00183    1.38486
 27 O    -2.40537   -0.02182   -0.72325
 28 O     2.40537   -0.02182   -0.72325
 29 O     0.00000   -0.00222   -0.00319
 30 O     0.00000   -0.00229    0.41604
 31 Sn    0.00000   -0.01776    0.69770
 32 Sn    0.00000   -0.07029    0.11572
 33 O    -0.99645   -0.08855    0.04576
 34 O     0.99645   -0.08855    0.04576
 35 O     0.00000   -0.07307   -0.48819
 36 O     0.00000   -0.02746   -0.04919
 37 Sn   -0.00000    0.48214    0.00781
 38 Sn   -0.00000    0.07474    0.08796
 39 O     0.05326   -0.03094   -0.04515
 40 O    -0.05326   -0.03094   -0.04515
 41 O     0.00000   -0.01436   -0.12337
 42 O    -0.00000    0.00425   -0.05833
 43 Sn    0.00000   -0.02428   -0.04510
 44 Sn    0.00000   -0.07501   -0.15156
 45 O     0.13501    0.11925    0.68041
 46 O    -0.13501    0.11925    0.68041
 47 O     0.00000   -0.00008    0.06094
 48 O     0.00000   -0.00260    1.41988
 49 Sn   -0.00000    0.01097   -2.41329
 50 Sn    0.00000   -0.00833    1.42362
 51 O    -2.40507    0.02280   -0.72225
 52 O     2.40507    0.02280   -0.72225
 53 O    -0.00000    0.00938    0.04893
 54 O    -0.00000    0.00558    0.36516
 55 Sn   -0.00000    0.01987    0.71743
 56 Sn   -0.00000    0.04112    0.12993
 57 O    -0.98371   -0.01638    0.07234
 58 O     0.98371   -0.01638    0.07234
 59 O    -0.00000    0.05103   -0.40820
 60 O    -0.00000    0.00562   -0.04001
 61 Sn   -0.00000    0.00986    0.08883
 62 Sn    0.00000   -0.07033    0.09014
 63 O     0.00509   -0.01122   -0.04143
 64 O    -0.00509   -0.01122   -0.04143
 65 O    -0.00000    0.00725   -0.13781
 66 O     0.00000   -0.01143   -0.06852
 67 Sn   -0.00000    0.02425    0.00823
 68 Sn   -0.00000    0.17635    0.18779
 69 O     0.04413   -0.03126    0.02835
 70 O    -0.04413   -0.03126    0.02835
 71 O     0.00000   -0.02452    0.04102
 72 N     0.00000   -0.23636    0.43490
 73 N    -0.00000    0.28614   -0.44214
 74 O    -0.00000    0.00292    0.04741

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.563848   25.819988    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.849130   26.783575    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.007434   25.546082    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:45:24  -4.88   +inf  -453.079748    3      1      
iter:   2  23:47:43  -5.62  -4.11  -453.079935    3      1      
iter:   3  23:50:02  -5.50  -4.25  -453.080190    3      1      
iter:   4  23:52:20  -6.10  -4.57  -453.080463    3      1      
iter:   5  23:54:40  -6.29  -4.59  -453.079913    2      1      
iter:   6  23:56:59  -6.69  -4.74  -453.079963    3      1      
iter:   7  23:59:18  -6.60  -4.85  -453.080143    3      1      
iter:   8  00:01:39  -6.75  -4.94  -453.080093    2      1      
iter:   9  00:03:58  -7.34  -5.08  -453.080057    2      1      
iter:  10  00:06:18  -7.70  -5.13  -453.080141    2      1      

Converged after 10 iterations.

Dipole moment: (-61.886825, -56.526646, 0.164718) |e|*Ang

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

Kinetic:       +783.134004
Potential:     -743.010281
External:        +0.000000
XC:            -512.419275
Entropy (-ST):   -0.336298
Local:          +19.383560
--------------------------
Free energy:   -453.248290
Extrapolated:  -453.080141

Fermi level: -6.32842

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.65123    0.21375
  0   319     -6.47165    0.17939
  0   320     -6.37747    0.13782
  0   321     -6.35881    0.12786

  1   318     -6.65126    0.42750
  1   319     -6.49478    0.37365
  1   320     -6.37959    0.27787
  1   321     -6.02179    0.01978



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41712
  1 Sn   -0.00000    0.00468   -2.44920
  2 Sn   -0.00000    0.01026    1.43102
  3 O    -2.38284   -0.00093   -0.70549
  4 O     2.38284   -0.00093   -0.70549
  5 O     0.00000   -0.00794    0.04082
  6 O     0.00000   -0.00348    0.36328
  7 Sn    0.00000   -0.00157    0.69238
  8 Sn   -0.00000    0.01633    0.16145
  9 O    -0.93927    0.08814    0.05005
 10 O     0.93927    0.08814    0.05005
 11 O     0.00000   -0.00344   -0.36796
 12 O    -0.00000    0.00802    0.35652
 13 Sn    0.00000   -0.49073    0.01493
 14 Sn    0.00000   -0.00714    0.12426
 15 O     0.04379    0.04378   -0.03372
 16 O    -0.04379    0.04378   -0.03372
 17 O    -0.00000    0.02526    1.10949
 18 O    -0.00000    0.00680   -0.09257
 19 Sn    0.00000    0.00661   -0.03513
 20 Ir    0.00000   -0.13854   -3.87705
 21 O     0.13026   -0.08904    0.60792
 22 O    -0.13026   -0.08904    0.60792
 23 O    -0.00000    0.01666    0.11148
 24 O    -0.00000    0.00053    1.38019
 25 Sn    0.00000   -0.01568   -2.41086
 26 Sn    0.00000   -0.00183    1.38577
 27 O    -2.40519   -0.02182   -0.72292
 28 O     2.40519   -0.02182   -0.72292
 29 O     0.00000   -0.00221   -0.00322
 30 O     0.00000   -0.00230    0.41601
 31 Sn    0.00000   -0.01775    0.69778
 32 Sn    0.00000   -0.07028    0.11578
 33 O    -0.99647   -0.08856    0.04579
 34 O     0.99647   -0.08856    0.04579
 35 O     0.00000   -0.07307   -0.48815
 36 O     0.00000   -0.02746   -0.04908
 37 Sn   -0.00000    0.48224    0.00777
 38 Sn   -0.00000    0.07469    0.08787
 39 O     0.05325   -0.03094   -0.04506
 40 O    -0.05325   -0.03094   -0.04506
 41 O     0.00000   -0.01441   -0.12315
 42 O    -0.00000    0.00426   -0.05819
 43 Sn    0.00000   -0.02440   -0.04645
 44 Sn    0.00000   -0.07489   -0.15408
 45 O     0.13477    0.11887    0.67973
 46 O    -0.13477    0.11887    0.67973
 47 O     0.00000    0.00002    0.06026
 48 O     0.00000   -0.00261    1.41999
 49 Sn   -0.00000    0.01097   -2.41294
 50 Sn    0.00000   -0.00833    1.42452
 51 O    -2.40490    0.02280   -0.72192
 52 O     2.40490    0.02280   -0.72192
 53 O    -0.00000    0.00938    0.04891
 54 O    -0.00000    0.00559    0.36513
 55 Sn   -0.00000    0.01987    0.71753
 56 Sn   -0.00000    0.04111    0.13000
 57 O    -0.98373   -0.01638    0.07238
 58 O     0.98373   -0.01638    0.07238
 59 O    -0.00000    0.05104   -0.40817
 60 O    -0.00000    0.00563   -0.03988
 61 Sn   -0.00000    0.00985    0.08860
 62 Sn    0.00000   -0.07031    0.09010
 63 O     0.00504   -0.01120   -0.04138
 64 O    -0.00504   -0.01120   -0.04138
 65 O    -0.00000    0.00729   -0.13765
 66 O     0.00000   -0.01144   -0.06841
 67 Sn   -0.00000    0.02419    0.00700
 68 Sn   -0.00000    0.17626    0.18493
 69 O     0.04442   -0.03140    0.02777
 70 O    -0.04442   -0.03140    0.02777
 71 O     0.00000   -0.02482    0.04022
 72 N     0.00000   -0.16804    0.31986
 73 N    -0.00000    0.19706   -0.34254
 74 O    -0.00000    0.01325    0.04991

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.563198   25.820378    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.849693   26.783445    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.006521   25.546148    ( 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  00:23:00  -5.18   +inf  -453.079262    3      1      
iter:   2  00:25:18  -5.82  -4.09  -453.081170    3      1      
iter:   3  00:27:35  -6.18  -4.19  -453.080069    3      1      
iter:   4  00:29:54  -6.05  -4.42  -453.080558    3      1      
iter:   5  00:32:13  -6.49  -4.79  -453.080413    2      1      
iter:   6  00:34:32  -6.75  -5.08  -453.080361    2      1      
iter:   7  00:36:50  -6.94  -5.10  -453.080416    3      1      
iter:   8  00:39:09  -7.05  -5.18  -453.080392    2      1      
iter:   9  00:41:28  -7.71  -5.27  -453.080449    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886833, -56.450052, 0.164773) |e|*Ang

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

Kinetic:       +783.213215
Potential:     -743.072591
External:        +0.000000
XC:            -512.436517
Entropy (-ST):   -0.336349
Local:          +19.383619
--------------------------
Free energy:   -453.248623
Extrapolated:  -453.080449

Fermi level: -6.32862

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.65126    0.21374
  0   319     -6.47190    0.17941
  0   320     -6.37769    0.13784
  0   321     -6.35888    0.12780

  1   318     -6.65127    0.42748
  1   319     -6.49503    0.37369
  1   320     -6.37982    0.27790
  1   321     -6.02191    0.01977



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41698
  1 Sn   -0.00000    0.00469   -2.44936
  2 Sn   -0.00000    0.01026    1.43057
  3 O    -2.38294   -0.00093   -0.70560
  4 O     2.38294   -0.00093   -0.70560
  5 O     0.00000   -0.00794    0.04086
  6 O     0.00000   -0.00348    0.36334
  7 Sn    0.00000   -0.00158    0.69232
  8 Sn   -0.00000    0.01633    0.16145
  9 O    -0.93926    0.08815    0.05005
 10 O     0.93926    0.08815    0.05005
 11 O     0.00000   -0.00344   -0.36799
 12 O    -0.00000    0.00802    0.35652
 13 Sn    0.00000   -0.49066    0.01491
 14 Sn    0.00000   -0.00715    0.12419
 15 O     0.04379    0.04379   -0.03377
 16 O    -0.04379    0.04379   -0.03377
 17 O    -0.00000    0.02539    1.10933
 18 O    -0.00000    0.00682   -0.09274
 19 Sn    0.00000    0.00644   -0.03398
 20 Ir    0.00000   -0.13938   -3.87535
 21 O     0.13026   -0.08916    0.60820
 22 O    -0.13026   -0.08916    0.60820
 23 O    -0.00000    0.01660    0.11242
 24 O    -0.00000    0.00052    1.38002
 25 Sn    0.00000   -0.01569   -2.41102
 26 Sn    0.00000   -0.00185    1.38529
 27 O    -2.40530   -0.02182   -0.72303
 28 O     2.40530   -0.02182   -0.72303
 29 O     0.00000   -0.00221   -0.00313
 30 O     0.00000   -0.00231    0.41605
 31 Sn    0.00000   -0.01775    0.69773
 32 Sn    0.00000   -0.07028    0.11577
 33 O    -0.99647   -0.08857    0.04579
 34 O     0.99647   -0.08857    0.04579
 35 O     0.00000   -0.07307   -0.48818
 36 O     0.00000   -0.02746   -0.04911
 37 Sn   -0.00000    0.48219    0.00771
 38 Sn   -0.00000    0.07471    0.08783
 39 O     0.05323   -0.03093   -0.04511
 40 O    -0.05323   -0.03093   -0.04511
 41 O     0.00000   -0.01438   -0.12322
 42 O    -0.00000    0.00428   -0.05833
 43 Sn    0.00000   -0.02429   -0.04589
 44 Sn    0.00000   -0.07480   -0.15308
 45 O     0.13491    0.11902    0.67981
 46 O    -0.13491    0.11902    0.67981
 47 O     0.00000   -0.00005    0.06083
 48 O     0.00000   -0.00260    1.41983
 49 Sn   -0.00000    0.01097   -2.41310
 50 Sn    0.00000   -0.00832    1.42403
 51 O    -2.40500    0.02280   -0.72201
 52 O     2.40500    0.02280   -0.72201
 53 O    -0.00000    0.00937    0.04903
 54 O    -0.00000    0.00559    0.36518
 55 Sn   -0.00000    0.01987    0.71747
 56 Sn   -0.00000    0.04110    0.12999
 57 O    -0.98371   -0.01638    0.07237
 58 O     0.98371   -0.01638    0.07237
 59 O    -0.00000    0.05104   -0.40819
 60 O    -0.00000    0.00562   -0.03992
 61 Sn   -0.00000    0.00986    0.08857
 62 Sn    0.00000   -0.07032    0.09004
 63 O     0.00505   -0.01121   -0.04142
 64 O    -0.00505   -0.01121   -0.04142
 65 O    -0.00000    0.00726   -0.13774
 66 O     0.00000   -0.01148   -0.06864
 67 Sn   -0.00000    0.02425    0.00765
 68 Sn   -0.00000    0.17650    0.18695
 69 O     0.04436   -0.03136    0.02788
 70 O    -0.04436   -0.03136    0.02788
 71 O     0.00000   -0.02472    0.04083
 72 N     0.00000   -0.12409    0.26053
 73 N    -0.00000    0.15496   -0.28043
 74 O    -0.00000    0.02277    0.05284

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.562649   25.820874    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.850299   26.783222    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.005845   25.546362    ( 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  01:00:31  -5.21   +inf  -453.080638    3      1      
iter:   2  01:02:50  -5.95  -4.22  -453.080261    2      1      
iter:   3  01:05:09  -6.19  -4.30  -453.080805    3      1      
iter:   4  01:07:27  -6.03  -4.48  -453.080857    3      1      
iter:   5  01:09:45  -6.40  -4.76  -453.080614    3      1      
iter:   6  01:12:04  -6.75  -4.95  -453.080627    3      1      
iter:   7  01:14:22  -6.89  -5.04  -453.080713    3      1      
iter:   8  01:16:41  -6.97  -5.12  -453.080703    3      1      
iter:   9  01:19:00  -7.74  -5.22  -453.080667    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886817, -56.392177, 0.164790) |e|*Ang

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

Kinetic:       +783.340673
Potential:     -743.175009
External:        +0.000000
XC:            -512.462247
Entropy (-ST):   -0.336488
Local:          +19.384160
--------------------------
Free energy:   -453.248912
Extrapolated:  -453.080667

Fermi level: -6.32884

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.65102    0.21370
  0   319     -6.47221    0.17944
  0   320     -6.37801    0.13789
  0   321     -6.35891    0.12769

  1   318     -6.65103    0.42740
  1   319     -6.49535    0.37374
  1   320     -6.38013    0.27800
  1   321     -6.02204    0.01976



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41678
  1 Sn   -0.00000    0.00470   -2.44940
  2 Sn   -0.00000    0.01026    1.43055
  3 O    -2.38305   -0.00093   -0.70541
  4 O     2.38305   -0.00093   -0.70541
  5 O     0.00000   -0.00794    0.04112
  6 O     0.00000   -0.00348    0.36348
  7 Sn    0.00000   -0.00158    0.69219
  8 Sn   -0.00000    0.01634    0.16141
  9 O    -0.93921    0.08815    0.05008
 10 O     0.93921    0.08815    0.05008
 11 O     0.00000   -0.00344   -0.36790
 12 O    -0.00000    0.00801    0.35648
 13 Sn    0.00000   -0.49085    0.01470
 14 Sn    0.00000   -0.00712    0.12410
 15 O     0.04378    0.04375   -0.03385
 16 O    -0.04378    0.04375   -0.03385
 17 O    -0.00000    0.02542    1.10876
 18 O    -0.00000    0.00684   -0.09294
 19 Sn    0.00000    0.00654   -0.03486
 20 Ir    0.00000   -0.13933   -3.87748
 21 O     0.13033   -0.08918    0.60746
 22 O    -0.13033   -0.08918    0.60746
 23 O    -0.00000    0.01677    0.11140
 24 O    -0.00000    0.00052    1.37984
 25 Sn    0.00000   -0.01570   -2.41106
 26 Sn    0.00000   -0.00185    1.38528
 27 O    -2.40541   -0.02183   -0.72284
 28 O     2.40541   -0.02183   -0.72284
 29 O     0.00000   -0.00222   -0.00288
 30 O     0.00000   -0.00231    0.41620
 31 Sn    0.00000   -0.01774    0.69760
 32 Sn    0.00000   -0.07026    0.11575
 33 O    -0.99642   -0.08857    0.04582
 34 O     0.99642   -0.08857    0.04582
 35 O     0.00000   -0.07307   -0.48809
 36 O     0.00000   -0.02746   -0.04905
 37 Sn   -0.00000    0.48236    0.00762
 38 Sn   -0.00000    0.07469    0.08774
 39 O     0.05324   -0.03090   -0.04517
 40 O    -0.05324   -0.03090   -0.04517
 41 O     0.00000   -0.01435   -0.12326
 42 O    -0.00000    0.00429   -0.05848
 43 Sn    0.00000   -0.02439   -0.04657
 44 Sn    0.00000   -0.07466   -0.15437
 45 O     0.13485    0.11913    0.67939
 46 O    -0.13485    0.11913    0.67939
 47 O     0.00000    0.00010    0.06010
 48 O     0.00000   -0.00261    1.41964
 49 Sn   -0.00000    0.01096   -2.41312
 50 Sn    0.00000   -0.00832    1.42403
 51 O    -2.40512    0.02280   -0.72182
 52 O     2.40512    0.02280   -0.72182
 53 O    -0.00000    0.00938    0.04927
 54 O    -0.00000    0.00559    0.36532
 55 Sn   -0.00000    0.01987    0.71737
 56 Sn   -0.00000    0.04108    0.12997
 57 O    -0.98367   -0.01638    0.07242
 58 O     0.98367   -0.01638    0.07242
 59 O    -0.00000    0.05104   -0.40810
 60 O    -0.00000    0.00562   -0.03985
 61 Sn   -0.00000    0.00985    0.08843
 62 Sn    0.00000   -0.07032    0.09001
 63 O     0.00506   -0.01119   -0.04146
 64 O    -0.00506   -0.01119   -0.04146
 65 O    -0.00000    0.00721   -0.13781
 66 O     0.00000   -0.01151   -0.06872
 67 Sn   -0.00000    0.02425    0.00701
 68 Sn   -0.00000    0.17636    0.18539
 69 O     0.04445   -0.03145    0.02743
 70 O    -0.04445   -0.03145    0.02743
 71 O     0.00000   -0.02499    0.03997
 72 N     0.00000   -0.06995    0.18589
 73 N    -0.00000    0.10196   -0.20477
 74 O    -0.00000    0.02084    0.04768

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.562601   25.821448    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.850803   26.783011    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.005242   25.546510    ( 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  01:38:06  -5.40   +inf  -453.082417    3      1      
iter:   2  01:40:24  -5.81  -4.03  -453.079475    3      1      
iter:   3  01:42:42  -6.22  -4.09  -453.080748    3      1      
iter:   4  01:45:01  -6.20  -4.58  -453.080896    3      1      
iter:   5  01:47:20  -6.65  -4.87  -453.080983    3      1      
iter:   6  01:49:38  -6.88  -4.96  -453.080838    2      1      
iter:   7  01:51:57  -6.97  -5.20  -453.080830    3      1      
iter:   8  01:54:15  -7.24  -5.21  -453.080831    2      1      
iter:   9  01:56:33  -7.94  -5.33  -453.080835    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886819, -56.339678, 0.165206) |e|*Ang

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

Kinetic:       +783.407245
Potential:     -743.227766
External:        +0.000000
XC:            -512.476020
Entropy (-ST):   -0.336468
Local:          +19.383941
--------------------------
Free energy:   -453.249069
Extrapolated:  -453.080835

Fermi level: -6.32841

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.65071    0.21371
  0   319     -6.47175    0.17943
  0   320     -6.37755    0.13787
  0   321     -6.35861    0.12776

  1   318     -6.65071    0.42742
  1   319     -6.49489    0.37372
  1   320     -6.37968    0.27796
  1   321     -6.02172    0.01977



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41675
  1 Sn   -0.00000    0.00470   -2.44942
  2 Sn   -0.00000    0.01026    1.43061
  3 O    -2.38288   -0.00093   -0.70527
  4 O     2.38288   -0.00093   -0.70527
  5 O     0.00000   -0.00794    0.04123
  6 O     0.00000   -0.00348    0.36356
  7 Sn    0.00000   -0.00158    0.69223
  8 Sn   -0.00000    0.01634    0.16146
  9 O    -0.93920    0.08814    0.05012
 10 O     0.93920    0.08814    0.05012
 11 O     0.00000   -0.00344   -0.36786
 12 O    -0.00000    0.00801    0.35648
 13 Sn    0.00000   -0.49080    0.01482
 14 Sn    0.00000   -0.00711    0.12409
 15 O     0.04380    0.04376   -0.03379
 16 O    -0.04380    0.04376   -0.03379
 17 O    -0.00000    0.02554    1.10894
 18 O    -0.00000    0.00686   -0.09295
 19 Sn    0.00000    0.00650   -0.03426
 20 Ir    0.00000   -0.14005   -3.87562
 21 O     0.13023   -0.08896    0.60776
 22 O    -0.13023   -0.08896    0.60776
 23 O    -0.00000    0.01676    0.11212
 24 O    -0.00000    0.00052    1.37980
 25 Sn    0.00000   -0.01570   -2.41109
 26 Sn    0.00000   -0.00185    1.38535
 27 O    -2.40523   -0.02182   -0.72270
 28 O     2.40523   -0.02182   -0.72270
 29 O     0.00000   -0.00221   -0.00278
 30 O     0.00000   -0.00231    0.41628
 31 Sn    0.00000   -0.01774    0.69765
 32 Sn    0.00000   -0.07026    0.11580
 33 O    -0.99641   -0.08856    0.04587
 34 O     0.99641   -0.08856    0.04587
 35 O     0.00000   -0.07307   -0.48805
 36 O     0.00000   -0.02746   -0.04905
 37 Sn   -0.00000    0.48231    0.00772
 38 Sn   -0.00000    0.07469    0.08775
 39 O     0.05325   -0.03090   -0.04511
 40 O    -0.05325   -0.03090   -0.04511
 41 O     0.00000   -0.01437   -0.12326
 42 O    -0.00000    0.00427   -0.05847
 43 Sn    0.00000   -0.02435   -0.04625
 44 Sn    0.00000   -0.07470   -0.15383
 45 O     0.13482    0.11897    0.67963
 46 O    -0.13482    0.11897    0.67963
 47 O     0.00000    0.00002    0.06059
 48 O     0.00000   -0.00261    1.41961
 49 Sn   -0.00000    0.01096   -2.41316
 50 Sn    0.00000   -0.00832    1.42409
 51 O    -2.40494    0.02280   -0.72168
 52 O     2.40494    0.02280   -0.72168
 53 O    -0.00000    0.00938    0.04937
 54 O    -0.00000    0.00559    0.36540
 55 Sn   -0.00000    0.01987    0.71741
 56 Sn   -0.00000    0.04109    0.13003
 57 O    -0.98366   -0.01638    0.07247
 58 O     0.98366   -0.01638    0.07247
 59 O    -0.00000    0.05104   -0.40807
 60 O    -0.00000    0.00562   -0.03985
 61 Sn   -0.00000    0.00985    0.08849
 62 Sn    0.00000   -0.07033    0.09002
 63 O     0.00507   -0.01120   -0.04142
 64 O    -0.00507   -0.01120   -0.04142
 65 O    -0.00000    0.00722   -0.13784
 66 O     0.00000   -0.01151   -0.06877
 67 Sn   -0.00000    0.02426    0.00730
 68 Sn   -0.00000    0.17654    0.18616
 69 O     0.04449   -0.03145    0.02760
 70 O    -0.04449   -0.03145    0.02760
 71 O     0.00000   -0.02489    0.04055
 72 N     0.00000   -0.03666    0.12379
 73 N    -0.00000    0.05629   -0.14965
 74 O    -0.00000    0.03215    0.05169

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.562516   25.821837    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.851205   26.782907    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.004907   25.546797    ( 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  02:15:45  -5.69   +inf  -453.081788    3      1      
iter:   2  02:18:04  -6.18  -4.23  -453.080034    3      1      
iter:   3  02:20:22  -6.59  -4.28  -453.080841    3      1      
iter:   4  02:22:41  -6.57  -4.71  -453.080953    3      1      
iter:   5  02:24:59  -6.88  -5.00  -453.080980    3      1      
iter:   6  02:27:18  -7.07  -5.21  -453.080930    2      1      
iter:   7  02:29:36  -7.33  -5.32  -453.080909    2      1      
iter:   8  02:31:53  -7.58  -5.39  -453.080904    2      1      

Converged after 8 iterations.

Dipole moment: (-61.886820, -56.309882, 0.165163) |e|*Ang

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

Kinetic:       +783.470421
Potential:     -743.278134
External:        +0.000000
XC:            -512.489200
Entropy (-ST):   -0.336483
Local:          +19.384250
--------------------------
Free energy:   -453.249146
Extrapolated:  -453.080904

Fermi level: -6.32849

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.65074    0.21370
  0   319     -6.47184    0.17943
  0   320     -6.37764    0.13788
  0   321     -6.35867    0.12775

  1   318     -6.65073    0.42741
  1   319     -6.49497    0.37372
  1   320     -6.37976    0.27798
  1   321     -6.02179    0.01977



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41677
  1 Sn   -0.00000    0.00470   -2.44948
  2 Sn   -0.00000    0.01027    1.43061
  3 O    -2.38286   -0.00093   -0.70524
  4 O     2.38286   -0.00093   -0.70524
  5 O     0.00000   -0.00795    0.04123
  6 O     0.00000   -0.00348    0.36355
  7 Sn    0.00000   -0.00159    0.69222
  8 Sn   -0.00000    0.01634    0.16147
  9 O    -0.93920    0.08814    0.05011
 10 O     0.93920    0.08814    0.05011
 11 O     0.00000   -0.00344   -0.36788
 12 O    -0.00000    0.00800    0.35646
 13 Sn    0.00000   -0.49079    0.01480
 14 Sn    0.00000   -0.00711    0.12408
 15 O     0.04380    0.04376   -0.03381
 16 O    -0.04380    0.04376   -0.03381
 17 O    -0.00000    0.02560    1.10893
 18 O    -0.00000    0.00687   -0.09305
 19 Sn    0.00000    0.00650   -0.03398
 20 Ir    0.00000   -0.14032   -3.87557
 21 O     0.13015   -0.08888    0.60768
 22 O    -0.13015   -0.08888    0.60768
 23 O    -0.00000    0.01676    0.11199
 24 O    -0.00000    0.00052    1.37983
 25 Sn    0.00000   -0.01570   -2.41114
 26 Sn    0.00000   -0.00185    1.38533
 27 O    -2.40521   -0.02182   -0.72267
 28 O     2.40521   -0.02182   -0.72267
 29 O     0.00000   -0.00221   -0.00277
 30 O     0.00000   -0.00231    0.41626
 31 Sn    0.00000   -0.01774    0.69764
 32 Sn    0.00000   -0.07026    0.11581
 33 O    -0.99641   -0.08856    0.04585
 34 O     0.99641   -0.08856    0.04585
 35 O     0.00000   -0.07307   -0.48807
 36 O     0.00000   -0.02746   -0.04906
 37 Sn   -0.00000    0.48230    0.00771
 38 Sn   -0.00000    0.07468    0.08774
 39 O     0.05324   -0.03090   -0.04512
 40 O    -0.05324   -0.03090   -0.04512
 41 O     0.00000   -0.01437   -0.12330
 42 O    -0.00000    0.00426   -0.05860
 43 Sn    0.00000   -0.02440   -0.04612
 44 Sn    0.00000   -0.07464   -0.15383
 45 O     0.13478    0.11889    0.67953
 46 O    -0.13478    0.11889    0.67953
 47 O     0.00000    0.00003    0.06048
 48 O     0.00000   -0.00261    1.41965
 49 Sn   -0.00000    0.01096   -2.41322
 50 Sn    0.00000   -0.00832    1.42406
 51 O    -2.40492    0.02280   -0.72165
 52 O     2.40492    0.02280   -0.72165
 53 O    -0.00000    0.00938    0.04939
 54 O    -0.00000    0.00559    0.36539
 55 Sn   -0.00000    0.01987    0.71739
 56 Sn   -0.00000    0.04109    0.13004
 57 O    -0.98366   -0.01638    0.07246
 58 O     0.98366   -0.01638    0.07246
 59 O    -0.00000    0.05104   -0.40809
 60 O    -0.00000    0.00562   -0.03986
 61 Sn   -0.00000    0.00985    0.08844
 62 Sn    0.00000   -0.07032    0.09003
 63 O     0.00506   -0.01120   -0.04144
 64 O    -0.00506   -0.01120   -0.04144
 65 O    -0.00000    0.00723   -0.13788
 66 O     0.00000   -0.01151   -0.06888
 67 Sn   -0.00000    0.02430    0.00744
 68 Sn   -0.00000    0.17662    0.18655
 69 O     0.04450   -0.03143    0.02750
 70 O    -0.04450   -0.03143    0.02750
 71 O     0.00000   -0.02489    0.04044
 72 N     0.00000   -0.00751    0.08556
 73 N    -0.00000    0.02900   -0.10835
 74 O    -0.00000    0.03203    0.04975

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.562616   25.822229    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.851556   26.782841    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.004760   25.547144    ( 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  02:53:23  -5.83   +inf  -453.081963    3      1      
iter:   2  02:55:41  -6.20  -4.23  -453.080031    3      1      
iter:   3  02:58:00  -6.60  -4.29  -453.080918    3      1      
iter:   4  03:00:18  -6.74  -4.82  -453.080978    3      1      
iter:   5  03:02:37  -7.03  -5.07  -453.081030    3      1      
iter:   6  03:04:55  -7.17  -5.27  -453.080985    2      1      
iter:   7  03:07:13  -7.46  -5.39  -453.080960    2      1      

Converged after 7 iterations.

Dipole moment: (-61.886828, -56.295443, 0.164843) |e|*Ang

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

Kinetic:       +783.519369
Potential:     -743.316571
External:        +0.000000
XC:            -512.500016
Entropy (-ST):   -0.336473
Local:          +19.384494
--------------------------
Free energy:   -453.249197
Extrapolated:  -453.080960

Fermi level: -6.32876

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.65104    0.21371
  0   319     -6.47211    0.17943
  0   320     -6.37791    0.13788
  0   321     -6.35893    0.12774

  1   318     -6.65101    0.42741
  1   319     -6.49524    0.37373
  1   320     -6.38003    0.27797
  1   321     -6.02204    0.01977



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41693
  1 Sn   -0.00000    0.00470   -2.44951
  2 Sn   -0.00000    0.01027    1.43062
  3 O    -2.38281   -0.00094   -0.70525
  4 O     2.38281   -0.00094   -0.70525
  5 O     0.00000   -0.00795    0.04112
  6 O     0.00000   -0.00348    0.36353
  7 Sn    0.00000   -0.00159    0.69224
  8 Sn   -0.00000    0.01634    0.16151
  9 O    -0.93922    0.08816    0.05011
 10 O     0.93922    0.08816    0.05011
 11 O     0.00000   -0.00344   -0.36789
 12 O    -0.00000    0.00800    0.35651
 13 Sn    0.00000   -0.49073    0.01478
 14 Sn    0.00000   -0.00711    0.12410
 15 O     0.04378    0.04377   -0.03379
 16 O    -0.04378    0.04377   -0.03379
 17 O    -0.00000    0.02567    1.10913
 18 O    -0.00000    0.00688   -0.09306
 19 Sn    0.00000    0.00654   -0.03354
 20 Ir    0.00000   -0.14071   -3.87514
 21 O     0.13004   -0.08875    0.60768
 22 O    -0.13004   -0.08875    0.60768
 23 O    -0.00000    0.01674    0.11200
 24 O    -0.00000    0.00052    1.37994
 25 Sn    0.00000   -0.01570   -2.41116
 26 Sn    0.00000   -0.00188    1.38531
 27 O    -2.40517   -0.02181   -0.72269
 28 O     2.40517   -0.02181   -0.72269
 29 O     0.00000   -0.00220   -0.00283
 30 O     0.00000   -0.00231    0.41624
 31 Sn    0.00000   -0.01774    0.69767
 32 Sn    0.00000   -0.07027    0.11583
 33 O    -0.99643   -0.08857    0.04585
 34 O     0.99643   -0.08857    0.04585
 35 O     0.00000   -0.07308   -0.48809
 36 O     0.00000   -0.02746   -0.04904
 37 Sn   -0.00000    0.48225    0.00767
 38 Sn   -0.00000    0.07465    0.08773
 39 O     0.05322   -0.03090   -0.04510
 40 O    -0.05322   -0.03090   -0.04510
 41 O     0.00000   -0.01439   -0.12331
 42 O    -0.00000    0.00425   -0.05870
 43 Sn    0.00000   -0.02448   -0.04590
 44 Sn    0.00000   -0.07460   -0.15369
 45 O     0.13475    0.11871    0.67942
 46 O    -0.13475    0.11871    0.67942
 47 O     0.00000    0.00000    0.06048
 48 O     0.00000   -0.00263    1.41973
 49 Sn   -0.00000    0.01096   -2.41326
 50 Sn    0.00000   -0.00831    1.42403
 51 O    -2.40486    0.02280   -0.72165
 52 O     2.40486    0.02280   -0.72165
 53 O    -0.00000    0.00937    0.04934
 54 O    -0.00000    0.00559    0.36536
 55 Sn   -0.00000    0.01987    0.71741
 56 Sn   -0.00000    0.04109    0.13006
 57 O    -0.98368   -0.01638    0.07245
 58 O     0.98368   -0.01638    0.07245
 59 O    -0.00000    0.05104   -0.40811
 60 O    -0.00000    0.00562   -0.03985
 61 Sn   -0.00000    0.00985    0.08836
 62 Sn    0.00000   -0.07030    0.09002
 63 O     0.00504   -0.01120   -0.04146
 64 O    -0.00504   -0.01120   -0.04146
 65 O    -0.00000    0.00725   -0.13791
 66 O     0.00000   -0.01150   -0.06900
 67 Sn   -0.00000    0.02434    0.00766
 68 Sn   -0.00000    0.17675    0.18717
 69 O     0.04452   -0.03139    0.02744
 70 O    -0.04452   -0.03139    0.02744
 71 O     0.00000   -0.02484    0.04043
 72 N    -0.00000    0.01478    0.05744
 73 N    -0.00000    0.00866   -0.07768
 74 O    -0.00000    0.03186    0.04855

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.563011   25.822870    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.851953   26.782600    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.004749   25.547434    ( 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  03:30:48  -5.56   +inf  -453.082221    3      1      
iter:   2  03:33:07  -5.95  -4.12  -453.079847    3      1      
iter:   3  03:35:26  -6.35  -4.17  -453.080912    3      1      
iter:   4  03:37:45  -6.36  -4.65  -453.081038    3      1      
iter:   5  03:40:04  -6.71  -4.95  -453.081107    3      1      
iter:   6  03:42:23  -6.90  -5.14  -453.081035    3      1      
iter:   7  03:44:42  -7.19  -5.25  -453.081010    2      1      
iter:   8  03:47:01  -7.60  -5.31  -453.080996    2      1      

Converged after 8 iterations.

Dipole moment: (-61.886822, -56.291318, 0.164925) |e|*Ang

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

Kinetic:       +783.591450
Potential:     -743.374035
External:        +0.000000
XC:            -512.514877
Entropy (-ST):   -0.336500
Local:          +19.384716
--------------------------
Free energy:   -453.249246
Extrapolated:  -453.080996

Fermi level: -6.32869

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.65093    0.21370
  0   319     -6.47205    0.17944
  0   320     -6.37784    0.13788
  0   321     -6.35887    0.12775

  1   318     -6.65089    0.42740
  1   319     -6.49518    0.37373
  1   320     -6.37996    0.27798
  1   321     -6.02200    0.01977



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41683
  1 Sn   -0.00000    0.00473   -2.44952
  2 Sn   -0.00000    0.01028    1.43062
  3 O    -2.38283   -0.00093   -0.70520
  4 O     2.38283   -0.00093   -0.70520
  5 O     0.00000   -0.00795    0.04120
  6 O     0.00000   -0.00348    0.36360
  7 Sn    0.00000   -0.00159    0.69221
  8 Sn   -0.00000    0.01633    0.16146
  9 O    -0.93920    0.08816    0.05014
 10 O     0.93920    0.08816    0.05014
 11 O     0.00000   -0.00344   -0.36786
 12 O    -0.00000    0.00800    0.35644
 13 Sn    0.00000   -0.49080    0.01480
 14 Sn    0.00000   -0.00711    0.12409
 15 O     0.04381    0.04376   -0.03384
 16 O    -0.04381    0.04376   -0.03384
 17 O    -0.00000    0.02572    1.10876
 18 O    -0.00000    0.00687   -0.09313
 19 Sn    0.00000    0.00655   -0.03391
 20 Ir    0.00000   -0.14104   -3.87535
 21 O     0.13007   -0.08884    0.60763
 22 O    -0.13007   -0.08884    0.60763
 23 O    -0.00000    0.01680    0.11182
 24 O    -0.00000    0.00050    1.37986
 25 Sn    0.00000   -0.01572   -2.41117
 26 Sn    0.00000   -0.00190    1.38529
 27 O    -2.40519   -0.02182   -0.72264
 28 O     2.40519   -0.02182   -0.72264
 29 O     0.00000   -0.00220   -0.00272
 30 O     0.00000   -0.00232    0.41631
 31 Sn    0.00000   -0.01774    0.69764
 32 Sn    0.00000   -0.07026    0.11581
 33 O    -0.99641   -0.08857    0.04588
 34 O     0.99641   -0.08857    0.04588
 35 O     0.00000   -0.07307   -0.48807
 36 O     0.00000   -0.02747   -0.04907
 37 Sn   -0.00000    0.48230    0.00771
 38 Sn   -0.00000    0.07466    0.08773
 39 O     0.05325   -0.03089   -0.04516
 40 O    -0.05325   -0.03089   -0.04516
 41 O     0.00000   -0.01437   -0.12335
 42 O    -0.00000    0.00425   -0.05868
 43 Sn    0.00000   -0.02449   -0.04612
 44 Sn    0.00000   -0.07462   -0.15387
 45 O     0.13477    0.11887    0.67950
 46 O    -0.13477    0.11887    0.67950
 47 O     0.00000    0.00005    0.06046
 48 O     0.00000   -0.00261    1.41966
 49 Sn   -0.00000    0.01095   -2.41328
 50 Sn    0.00000   -0.00829    1.42400
 51 O    -2.40488    0.02280   -0.72159
 52 O     2.40488    0.02280   -0.72159
 53 O    -0.00000    0.00937    0.04948
 54 O    -0.00000    0.00559    0.36543
 55 Sn   -0.00000    0.01987    0.71739
 56 Sn   -0.00000    0.04108    0.13006
 57 O    -0.98365   -0.01638    0.07249
 58 O     0.98365   -0.01638    0.07249
 59 O    -0.00000    0.05104   -0.40808
 60 O    -0.00000    0.00563   -0.03987
 61 Sn   -0.00000    0.00985    0.08844
 62 Sn    0.00000   -0.07031    0.09004
 63 O     0.00507   -0.01120   -0.04148
 64 O    -0.00507   -0.01120   -0.04148
 65 O    -0.00000    0.00723   -0.13794
 66 O     0.00000   -0.01150   -0.06896
 67 Sn   -0.00000    0.02435    0.00745
 68 Sn   -0.00000    0.17674    0.18663
 69 O     0.04446   -0.03140    0.02746
 70 O    -0.04446   -0.03140    0.02746
 71 O     0.00000   -0.02492    0.04033
 72 N    -0.00000    0.04269    0.00828
 73 N     0.00000   -0.02472   -0.02988
 74 O    -0.00000    0.03148    0.04366

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.563480   25.823364    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.852281   26.782530    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.004860   25.547709    ( 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  04:08:21  -5.80   +inf  -453.082130    2      1      
iter:   2  04:10:40  -6.15  -4.24  -453.080109    3      1      
iter:   3  04:12:57  -6.55  -4.29  -453.081035    3      1      
iter:   4  04:15:15  -6.83  -4.93  -453.081047    3      1      
iter:   5  04:17:33  -7.10  -5.14  -453.081098    3      1      
iter:   6  04:19:50  -7.25  -5.33  -453.081051    2      1      
iter:   7  04:22:09  -7.65  -5.44  -453.081039    2      1      

Converged after 7 iterations.

Dipole moment: (-61.886823, -56.297678, 0.165053) |e|*Ang

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

Kinetic:       +783.617764
Potential:     -743.393572
External:        +0.000000
XC:            -512.521611
Entropy (-ST):   -0.336463
Local:          +19.384612
--------------------------
Free energy:   -453.249270
Extrapolated:  -453.081039

Fermi level: -6.32853

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.65090    0.21371
  0   319     -6.47188    0.17943
  0   320     -6.37765    0.13786
  0   321     -6.35874    0.12777

  1   318     -6.65087    0.42742
  1   319     -6.49501    0.37373
  1   320     -6.37978    0.27795
  1   321     -6.02185    0.01978



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41688
  1 Sn   -0.00000    0.00474   -2.44946
  2 Sn   -0.00000    0.01028    1.43067
  3 O    -2.38276   -0.00096   -0.70526
  4 O     2.38276   -0.00096   -0.70526
  5 O     0.00000   -0.00795    0.04109
  6 O     0.00000   -0.00348    0.36351
  7 Sn    0.00000   -0.00159    0.69229
  8 Sn   -0.00000    0.01633    0.16154
  9 O    -0.93924    0.08816    0.05012
 10 O     0.93924    0.08816    0.05012
 11 O     0.00000   -0.00344   -0.36789
 12 O    -0.00000    0.00799    0.35653
 13 Sn    0.00000   -0.49071    0.01481
 14 Sn    0.00000   -0.00711    0.12405
 15 O     0.04380    0.04378   -0.03376
 16 O    -0.04380    0.04378   -0.03376
 17 O    -0.00000    0.02579    1.10895
 18 O    -0.00000    0.00687   -0.09300
 19 Sn    0.00000    0.00652   -0.03329
 20 Ir    0.00000   -0.14149   -3.87413
 21 O     0.13002   -0.08878    0.60796
 22 O    -0.13002   -0.08878    0.60796
 23 O    -0.00000    0.01674    0.11242
 24 O    -0.00000    0.00054    1.37994
 25 Sn    0.00000   -0.01571   -2.41113
 26 Sn    0.00000   -0.00188    1.38535
 27 O    -2.40512   -0.02180   -0.72270
 28 O     2.40512   -0.02180   -0.72270
 29 O     0.00000   -0.00219   -0.00286
 30 O     0.00000   -0.00231    0.41622
 31 Sn    0.00000   -0.01774    0.69771
 32 Sn    0.00000   -0.07027    0.11585
 33 O    -0.99645   -0.08858    0.04586
 34 O     0.99645   -0.08858    0.04586
 35 O     0.00000   -0.07307   -0.48808
 36 O     0.00000   -0.02745   -0.04902
 37 Sn   -0.00000    0.48222    0.00768
 38 Sn   -0.00000    0.07466    0.08766
 39 O     0.05322   -0.03090   -0.04507
 40 O    -0.05322   -0.03090   -0.04507
 41 O     0.00000   -0.01438   -0.12326
 42 O    -0.00000    0.00427   -0.05866
 43 Sn    0.00000   -0.02446   -0.04573
 44 Sn    0.00000   -0.07468   -0.15330
 45 O     0.13482    0.11879    0.67966
 46 O    -0.13482    0.11879    0.67966
 47 O     0.00000   -0.00002    0.06081
 48 O     0.00000   -0.00265    1.41967
 49 Sn   -0.00000    0.01094   -2.41322
 50 Sn    0.00000   -0.00830    1.42408
 51 O    -2.40480    0.02281   -0.72167
 52 O     2.40480    0.02281   -0.72167
 53 O    -0.00000    0.00936    0.04932
 54 O    -0.00000    0.00559    0.36533
 55 Sn   -0.00000    0.01987    0.71746
 56 Sn   -0.00000    0.04109    0.13008
 57 O    -0.98369   -0.01638    0.07246
 58 O     0.98369   -0.01638    0.07246
 59 O    -0.00000    0.05104   -0.40809
 60 O    -0.00000    0.00561   -0.03983
 61 Sn   -0.00000    0.00985    0.08841
 62 Sn    0.00000   -0.07030    0.08994
 63 O     0.00506   -0.01121   -0.04141
 64 O    -0.00506   -0.01121   -0.04141
 65 O    -0.00000    0.00725   -0.13785
 66 O     0.00000   -0.01152   -0.06899
 67 Sn   -0.00000    0.02435    0.00782
 68 Sn   -0.00000    0.17688    0.18754
 69 O     0.04445   -0.03135    0.02764
 70 O    -0.04445   -0.03135    0.02764
 71 O     0.00000   -0.02476    0.04076
 72 N    -0.00000    0.05898   -0.01558
 73 N     0.00000   -0.04154   -0.00611
 74 O    -0.00000    0.03402    0.04406

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.564048   25.823626    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.852459   26.782713    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.005204   25.548137    ( 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  04:45:41  -5.85   +inf  -453.081313    3      1      
iter:   2  04:47:59  -6.66  -4.80  -453.080930    3      1      
iter:   3  04:50:18  -7.07  -4.85  -453.081173    2      1      
iter:   4  04:52:37  -6.93  -5.09  -453.081082    2      1      
iter:   5  04:54:57  -7.70  -5.48  -453.081089    2      1      

Converged after 5 iterations.

Dipole moment: (-61.886825, -56.324201, 0.165977) |e|*Ang

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

Kinetic:       +783.585470
Potential:     -743.366144
External:        +0.000000
XC:            -512.516424
Entropy (-ST):   -0.336452
Local:          +19.384236
--------------------------
Free energy:   -453.249315
Extrapolated:  -453.081089

Fermi level: -6.32784

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.65020    0.21371
  0   319     -6.47118    0.17943
  0   320     -6.37695    0.13786
  0   321     -6.35807    0.12778

  1   318     -6.65023    0.42743
  1   319     -6.49431    0.37372
  1   320     -6.37908    0.27793
  1   321     -6.02119    0.01978



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41657
  1 Sn   -0.00000    0.00474   -2.44963
  2 Sn   -0.00000    0.01025    1.43015
  3 O    -2.38279   -0.00093   -0.70547
  4 O     2.38279   -0.00093   -0.70547
  5 O     0.00000   -0.00794    0.04118
  6 O     0.00000   -0.00349    0.36351
  7 Sn    0.00000   -0.00157    0.69223
  8 Sn   -0.00000    0.01634    0.16152
  9 O    -0.93922    0.08812    0.05006
 10 O     0.93922    0.08812    0.05006
 11 O     0.00000   -0.00344   -0.36791
 12 O    -0.00000    0.00800    0.35642
 13 Sn    0.00000   -0.49070    0.01479
 14 Sn    0.00000   -0.00711    0.12389
 15 O     0.04379    0.04376   -0.03383
 16 O    -0.04379    0.04376   -0.03383
 17 O    -0.00000    0.02571    1.10858
 18 O    -0.00000    0.00684   -0.09303
 19 Sn    0.00000    0.00629   -0.03286
 20 Ir    0.00000   -0.14089   -3.87208
 21 O     0.13020   -0.08904    0.60880
 22 O    -0.13020   -0.08904    0.60880
 23 O    -0.00000    0.01669    0.11342
 24 O    -0.00000    0.00051    1.37956
 25 Sn    0.00000   -0.01573   -2.41132
 26 Sn    0.00000   -0.00182    1.38491
 27 O    -2.40514   -0.02182   -0.72289
 28 O     2.40514   -0.02182   -0.72289
 29 O     0.00000   -0.00221   -0.00288
 30 O     0.00000   -0.00229    0.41624
 31 Sn    0.00000   -0.01775    0.69765
 32 Sn    0.00000   -0.07028    0.11584
 33 O    -0.99642   -0.08855    0.04581
 34 O     0.99642   -0.08855    0.04581
 35 O     0.00000   -0.07306   -0.48811
 36 O     0.00000   -0.02745   -0.04913
 37 Sn   -0.00000    0.48220    0.00769
 38 Sn   -0.00000    0.07470    0.08759
 39 O     0.05323   -0.03089   -0.04515
 40 O    -0.05323   -0.03089   -0.04515
 41 O     0.00000   -0.01432   -0.12339
 42 O    -0.00000    0.00426   -0.05862
 43 Sn    0.00000   -0.02424   -0.04499
 44 Sn    0.00000   -0.07484   -0.15147
 45 O     0.13494    0.11899    0.68057
 46 O    -0.13494    0.11899    0.68057
 47 O     0.00000   -0.00017    0.06160
 48 O     0.00000   -0.00261    1.41935
 49 Sn   -0.00000    0.01095   -2.41330
 50 Sn    0.00000   -0.00834    1.42368
 51 O    -2.40486    0.02280   -0.72190
 52 O     2.40486    0.02280   -0.72190
 53 O    -0.00000    0.00938    0.04922
 54 O    -0.00000    0.00557    0.36536
 55 Sn   -0.00000    0.01987    0.71738
 56 Sn   -0.00000    0.04111    0.13005
 57 O    -0.98368   -0.01637    0.07239
 58 O     0.98368   -0.01637    0.07239
 59 O    -0.00000    0.05103   -0.40812
 60 O    -0.00000    0.00561   -0.03993
 61 Sn   -0.00000    0.00985    0.08852
 62 Sn    0.00000   -0.07035    0.08988
 63 O     0.00507   -0.01120   -0.04144
 64 O    -0.00507   -0.01120   -0.04144
 65 O    -0.00000    0.00720   -0.13792
 66 O     0.00000   -0.01148   -0.06886
 67 Sn   -0.00000    0.02435    0.00839
 68 Sn   -0.00000    0.17675    0.18854
 69 O     0.04432   -0.03131    0.02824
 70 O    -0.04432   -0.03131    0.02824
 71 O     0.00000   -0.02458    0.04153
 72 N    -0.00000    0.06014   -0.01898
 73 N     0.00000   -0.05250   -0.01051
 74 O    -0.00000    0.04191    0.05413

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.564617   25.823899    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.852638   26.782881    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.005554   25.548564    ( 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  05:23:00  -5.85   +inf  -453.081157    2      1      
iter:   2  05:25:18  -6.69  -5.10  -453.081115    2      1      
iter:   3  05:27:36  -6.70  -5.22  -453.081232    2      1      
iter:   4  05:29:55  -7.11  -5.20  -453.081118    2      1      
iter:   5  05:32:13  -7.89  -5.58  -453.081131    2      1      

Converged after 5 iterations.

Dipole moment: (-61.886824, -56.350776, 0.165690) |e|*Ang

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

Kinetic:       +783.578090
Potential:     -743.360271
External:        +0.000000
XC:            -512.515094
Entropy (-ST):   -0.336450
Local:          +19.384369
--------------------------
Free energy:   -453.249356
Extrapolated:  -453.081131

Fermi level: -6.32807

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.65048    0.21372
  0   319     -6.47140    0.17943
  0   320     -6.37718    0.13786
  0   321     -6.35829    0.12778

  1   318     -6.65045    0.42743
  1   319     -6.49453    0.37372
  1   320     -6.37930    0.27793
  1   321     -6.02140    0.01978



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41667
  1 Sn   -0.00000    0.00464   -2.44955
  2 Sn   -0.00000    0.01027    1.43044
  3 O    -2.38277   -0.00093   -0.70541
  4 O     2.38277   -0.00093   -0.70541
  5 O     0.00000   -0.00795    0.04104
  6 O     0.00000   -0.00348    0.36348
  7 Sn    0.00000   -0.00158    0.69226
  8 Sn   -0.00000    0.01633    0.16151
  9 O    -0.93923    0.08816    0.05004
 10 O     0.93923    0.08816    0.05004
 11 O     0.00000   -0.00345   -0.36795
 12 O    -0.00000    0.00799    0.35643
 13 Sn    0.00000   -0.49066    0.01482
 14 Sn    0.00000   -0.00711    0.12394
 15 O     0.04379    0.04376   -0.03383
 16 O    -0.04379    0.04376   -0.03383
 17 O    -0.00000    0.02574    1.10871
 18 O    -0.00000    0.00684   -0.09314
 19 Sn    0.00000    0.00637   -0.03272
 20 Ir    0.00000   -0.14129   -3.87184
 21 O     0.13011   -0.08900    0.60867
 22 O    -0.13011   -0.08900    0.60867
 23 O    -0.00000    0.01661    0.11324
 24 O    -0.00000    0.00050    1.37973
 25 Sn    0.00000   -0.01565   -2.41117
 26 Sn    0.00000   -0.00187    1.38512
 27 O    -2.40513   -0.02182   -0.72284
 28 O     2.40513   -0.02182   -0.72284
 29 O     0.00000   -0.00219   -0.00292
 30 O     0.00000   -0.00231    0.41619
 31 Sn    0.00000   -0.01774    0.69768
 32 Sn    0.00000   -0.07028    0.11584
 33 O    -0.99644   -0.08857    0.04579
 34 O     0.99644   -0.08857    0.04579
 35 O     0.00000   -0.07307   -0.48815
 36 O     0.00000   -0.02746   -0.04913
 37 Sn   -0.00000    0.48217    0.00770
 38 Sn   -0.00000    0.07468    0.08761
 39 O     0.05322   -0.03090   -0.04517
 40 O    -0.05322   -0.03090   -0.04517
 41 O     0.00000   -0.01433   -0.12339
 42 O    -0.00000    0.00428   -0.05870
 43 Sn    0.00000   -0.02431   -0.04514
 44 Sn    0.00000   -0.07478   -0.15213
 45 O     0.13495    0.11891    0.68017
 46 O    -0.13495    0.11891    0.68017
 47 O     0.00000   -0.00008    0.06143
 48 O     0.00000   -0.00261    1.41955
 49 Sn   -0.00000    0.01099   -2.41335
 50 Sn    0.00000   -0.00831    1.42384
 51 O    -2.40482    0.02280   -0.72181
 52 O     2.40482    0.02280   -0.72181
 53 O    -0.00000    0.00936    0.04927
 54 O    -0.00000    0.00559    0.36531
 55 Sn   -0.00000    0.01987    0.71740
 56 Sn   -0.00000    0.04110    0.13007
 57 O    -0.98368   -0.01638    0.07239
 58 O     0.98368   -0.01638    0.07239
 59 O    -0.00000    0.05104   -0.40815
 60 O    -0.00000    0.00562   -0.03993
 61 Sn   -0.00000    0.00985    0.08845
 62 Sn    0.00000   -0.07033    0.08989
 63 O     0.00506   -0.01119   -0.04147
 64 O    -0.00506   -0.01119   -0.04147
 65 O    -0.00000    0.00722   -0.13792
 66 O     0.00000   -0.01149   -0.06894
 67 Sn   -0.00000    0.02434    0.00825
 68 Sn   -0.00000    0.17690    0.18864
 69 O     0.04439   -0.03126    0.02802
 70 O    -0.04439   -0.03126    0.02802
 71 O     0.00000   -0.02459    0.04148
 72 N    -0.00000    0.04912   -0.00674
 73 N     0.00000   -0.03915   -0.02059
 74 O    -0.00000    0.03997    0.04903

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.566060   25.824455    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.852807   26.782986    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.006357   25.548883    ( 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  06:00:34  -5.22   +inf  -453.081086    2      1      
iter:   2  06:02:53  -6.00  -4.62  -453.081450    3      1      
iter:   3  06:05:12  -6.34  -4.70  -453.081060    3      1      
iter:   4  06:07:31  -6.31  -4.79  -453.081170    2      1      
iter:   5  06:09:49  -7.06  -5.22  -453.081203    2      1      
iter:   6  06:12:07  -7.17  -5.39  -453.081220    2      1      
iter:   7  06:14:26  -7.31  -5.46  -453.081225    2      1      
iter:   8  06:16:44  -7.70  -5.61  -453.081215    2      1      

Converged after 8 iterations.

Dipole moment: (-61.886831, -56.412577, 0.166086) |e|*Ang

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

Kinetic:       +783.532594
Potential:     -743.324625
External:        +0.000000
XC:            -512.505067
Entropy (-ST):   -0.336429
Local:          +19.384097
--------------------------
Free energy:   -453.249430
Extrapolated:  -453.081215

Fermi level: -6.32777

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.65019    0.21372
  0   319     -6.47110    0.17943
  0   320     -6.37688    0.13786
  0   321     -6.35798    0.12777

  1   318     -6.65017    0.42744
  1   319     -6.49424    0.37372
  1   320     -6.37900    0.27793
  1   321     -6.02107    0.01977



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41665
  1 Sn   -0.00000    0.00468   -2.44962
  2 Sn   -0.00000    0.01027    1.43026
  3 O    -2.38281   -0.00095   -0.70552
  4 O     2.38281   -0.00095   -0.70552
  5 O     0.00000   -0.00795    0.04101
  6 O     0.00000   -0.00348    0.36346
  7 Sn    0.00000   -0.00158    0.69226
  8 Sn   -0.00000    0.01633    0.16152
  9 O    -0.93924    0.08815    0.05006
 10 O     0.93924    0.08815    0.05006
 11 O     0.00000   -0.00344   -0.36791
 12 O    -0.00000    0.00799    0.35652
 13 Sn    0.00000   -0.49058    0.01488
 14 Sn    0.00000   -0.00713    0.12396
 15 O     0.04380    0.04379   -0.03375
 16 O    -0.04380    0.04379   -0.03375
 17 O    -0.00000    0.02587    1.10889
 18 O    -0.00000    0.00685   -0.09297
 19 Sn    0.00000    0.00637   -0.03232
 20 Ir    0.00000   -0.14222   -3.87021
 21 O     0.13004   -0.08906    0.60917
 22 O    -0.13004   -0.08906    0.60917
 23 O    -0.00000    0.01650    0.11347
 24 O    -0.00000    0.00054    1.37966
 25 Sn    0.00000   -0.01569   -2.41126
 26 Sn    0.00000   -0.00188    1.38494
 27 O    -2.40517   -0.02181   -0.72296
 28 O     2.40517   -0.02181   -0.72296
 29 O     0.00000   -0.00220   -0.00296
 30 O     0.00000   -0.00231    0.41618
 31 Sn    0.00000   -0.01775    0.69768
 32 Sn    0.00000   -0.07028    0.11583
 33 O    -0.99645   -0.08857    0.04580
 34 O     0.99645   -0.08857    0.04580
 35 O     0.00000   -0.07307   -0.48811
 36 O     0.00000   -0.02747   -0.04907
 37 Sn   -0.00000    0.48211    0.00764
 38 Sn   -0.00000    0.07470    0.08763
 39 O     0.05320   -0.03091   -0.04509
 40 O    -0.05320   -0.03091   -0.04509
 41 O     0.00000   -0.01433   -0.12332
 42 O    -0.00000    0.00427   -0.05855
 43 Sn    0.00000   -0.02433   -0.04497
 44 Sn    0.00000   -0.07483   -0.15179
 45 O     0.13504    0.11896    0.68034
 46 O    -0.13504    0.11896    0.68034
 47 O     0.00000   -0.00004    0.06164
 48 O     0.00000   -0.00263    1.41950
 49 Sn   -0.00000    0.01097   -2.41339
 50 Sn    0.00000   -0.00830    1.42366
 51 O    -2.40486    0.02280   -0.72193
 52 O     2.40486    0.02280   -0.72193
 53 O    -0.00000    0.00937    0.04921
 54 O    -0.00000    0.00559    0.36530
 55 Sn   -0.00000    0.01987    0.71738
 56 Sn   -0.00000    0.04111    0.13006
 57 O    -0.98369   -0.01638    0.07240
 58 O     0.98369   -0.01638    0.07240
 59 O    -0.00000    0.05104   -0.40812
 60 O    -0.00000    0.00562   -0.03989
 61 Sn   -0.00000    0.00985    0.08847
 62 Sn    0.00000   -0.07032    0.08986
 63 O     0.00505   -0.01122   -0.04139
 64 O    -0.00505   -0.01122   -0.04139
 65 O    -0.00000    0.00723   -0.13785
 66 O     0.00000   -0.01149   -0.06884
 67 Sn   -0.00000    0.02434    0.00846
 68 Sn   -0.00000    0.17708    0.18937
 69 O     0.04433   -0.03117    0.02832
 70 O    -0.04433   -0.03117    0.02832
 71 O     0.00000   -0.02448    0.04178
 72 N    -0.00000    0.01356    0.00772
 73 N     0.00000   -0.01784   -0.04374
 74 O    -0.00000    0.04574    0.03921

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.567144   25.825254    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.853286   26.782811    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.007135   25.549117    ( 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  06:42:43  -5.26   +inf  -453.081839    3      1      
iter:   2  06:45:02  -5.99  -4.27  -453.080459    3      1      
iter:   3  06:47:21  -6.46  -4.32  -453.081094    3      1      
iter:   4  06:49:39  -6.31  -4.65  -453.081307    3      1      
iter:   5  06:51:57  -6.81  -5.05  -453.081286    2      1      
iter:   6  06:54:15  -7.00  -5.27  -453.081254    2      1      
iter:   7  06:56:34  -7.17  -5.32  -453.081257    2      1      
iter:   8  06:58:53  -7.59  -5.35  -453.081243    2      1      

Converged after 8 iterations.

Dipole moment: (-61.886819, -56.471103, 0.165383) |e|*Ang

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

Kinetic:       +783.604269
Potential:     -743.384262
External:        +0.000000
XC:            -512.517951
Entropy (-ST):   -0.336478
Local:          +19.384941
--------------------------
Free energy:   -453.249482
Extrapolated:  -453.081243

Fermi level: -6.32828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.65057    0.21371
  0   319     -6.47163    0.17943
  0   320     -6.37742    0.13787
  0   321     -6.35847    0.12776

  1   318     -6.65054    0.42741
  1   319     -6.49477    0.37373
  1   320     -6.37954    0.27796
  1   321     -6.02158    0.01977



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41680
  1 Sn   -0.00000    0.00472   -2.44947
  2 Sn   -0.00000    0.01028    1.43069
  3 O    -2.38284   -0.00093   -0.70521
  4 O     2.38284   -0.00093   -0.70521
  5 O     0.00000   -0.00795    0.04121
  6 O     0.00000   -0.00348    0.36356
  7 Sn    0.00000   -0.00158    0.69224
  8 Sn   -0.00000    0.01633    0.16149
  9 O    -0.93921    0.08816    0.05012
 10 O     0.93921    0.08816    0.05012
 11 O     0.00000   -0.00345   -0.36789
 12 O    -0.00000    0.00798    0.35643
 13 Sn    0.00000   -0.49073    0.01480
 14 Sn    0.00000   -0.00710    0.12407
 15 O     0.04380    0.04374   -0.03381
 16 O    -0.04380    0.04374   -0.03381
 17 O    -0.00000    0.02588    1.10865
 18 O    -0.00000    0.00684   -0.09308
 19 Sn    0.00000    0.00666   -0.03406
 20 Ir    0.00000   -0.14192   -3.87442
 21 O     0.13005   -0.08900    0.60770
 22 O    -0.13005   -0.08900    0.60770
 23 O    -0.00000    0.01677    0.11164
 24 O    -0.00000    0.00051    1.37983
 25 Sn    0.00000   -0.01572   -2.41111
 26 Sn    0.00000   -0.00188    1.38537
 27 O    -2.40520   -0.02182   -0.72265
 28 O     2.40520   -0.02182   -0.72265
 29 O     0.00000   -0.00220   -0.00273
 30 O     0.00000   -0.00231    0.41627
 31 Sn    0.00000   -0.01774    0.69766
 32 Sn    0.00000   -0.07026    0.11581
 33 O    -0.99642   -0.08857    0.04586
 34 O     0.99642   -0.08857    0.04586
 35 O     0.00000   -0.07307   -0.48809
 36 O     0.00000   -0.02745   -0.04906
 37 Sn   -0.00000    0.48222    0.00770
 38 Sn   -0.00000    0.07464    0.08768
 39 O     0.05323   -0.03088   -0.04514
 40 O    -0.05323   -0.03088   -0.04514
 41 O     0.00000   -0.01431   -0.12329
 42 O    -0.00000    0.00431   -0.05860
 43 Sn    0.00000   -0.02456   -0.04614
 44 Sn    0.00000   -0.07477   -0.15400
 45 O     0.13483    0.11897    0.67945
 46 O    -0.13483    0.11897    0.67945
 47 O     0.00000    0.00018    0.06044
 48 O     0.00000   -0.00261    1.41966
 49 Sn   -0.00000    0.01096   -2.41322
 50 Sn    0.00000   -0.00830    1.42409
 51 O    -2.40490    0.02280   -0.72160
 52 O     2.40490    0.02280   -0.72160
 53 O    -0.00000    0.00937    0.04945
 54 O    -0.00000    0.00559    0.36538
 55 Sn   -0.00000    0.01987    0.71741
 56 Sn   -0.00000    0.04109    0.13004
 57 O    -0.98366   -0.01638    0.07247
 58 O     0.98366   -0.01638    0.07247
 59 O    -0.00000    0.05104   -0.40809
 60 O    -0.00000    0.00562   -0.03986
 61 Sn   -0.00000    0.00984    0.08844
 62 Sn    0.00000   -0.07030    0.08996
 63 O     0.00506   -0.01119   -0.04144
 64 O    -0.00506   -0.01119   -0.04144
 65 O    -0.00000    0.00721   -0.13782
 66 O     0.00000   -0.01152   -0.06878
 67 Sn   -0.00000    0.02432    0.00727
 68 Sn   -0.00000    0.17684    0.18635
 69 O     0.04442   -0.03130    0.02754
 70 O    -0.04442   -0.03130    0.02754
 71 O     0.00000   -0.02492    0.04038
 72 N    -0.00000    0.03597   -0.01378
 73 N     0.00000   -0.03700   -0.01367
 74 O    -0.00000    0.03374    0.03226

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.569202   25.826966    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.854185   26.782231    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.008425   25.548936    ( 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  07:20:16  -4.68   +inf  -453.083300    3      1      
iter:   2  07:22:35  -5.34  -3.90  -453.079553    3      1      
iter:   3  07:24:53  -5.79  -3.96  -453.081107    3      1      
iter:   4  07:27:11  -5.77  -4.38  -453.081302    3      1      
iter:   5  07:29:31  -6.14  -4.67  -453.081461    3      1      
iter:   6  07:31:50  -6.29  -4.81  -453.081277    3      1      
iter:   7  07:34:08  -6.47  -4.98  -453.081225    3      1      
iter:   8  07:36:27  -7.00  -5.00  -453.081225    2      1      
iter:   9  07:38:46  -7.54  -5.11  -453.081233    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886821, -56.566463, 0.165456) |e|*Ang

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

Kinetic:       +783.727664
Potential:     -743.483872
External:        +0.000000
XC:            -512.541987
Entropy (-ST):   -0.336493
Local:          +19.385209
--------------------------
Free energy:   -453.249479
Extrapolated:  -453.081233

Fermi level: -6.32820

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.65043    0.21370
  0   319     -6.47155    0.17943
  0   320     -6.37735    0.13788
  0   321     -6.35841    0.12776

  1   318     -6.65041    0.42740
  1   319     -6.49469    0.37373
  1   320     -6.37947    0.27797
  1   321     -6.02151    0.01977



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41683
  1 Sn   -0.00000    0.00473   -2.44951
  2 Sn   -0.00000    0.01027    1.43055
  3 O    -2.38296   -0.00092   -0.70520
  4 O     2.38296   -0.00092   -0.70520
  5 O     0.00000   -0.00794    0.04136
  6 O     0.00000   -0.00348    0.36369
  7 Sn    0.00000   -0.00158    0.69214
  8 Sn   -0.00000    0.01633    0.16138
  9 O    -0.93916    0.08813    0.05018
 10 O     0.93916    0.08813    0.05018
 11 O     0.00000   -0.00345   -0.36781
 12 O    -0.00000    0.00797    0.35635
 13 Sn    0.00000   -0.49078    0.01486
 14 Sn    0.00000   -0.00708    0.12421
 15 O     0.04381    0.04372   -0.03384
 16 O    -0.04381    0.04372   -0.03384
 17 O    -0.00000    0.02611    1.10845
 18 O    -0.00000    0.00685   -0.09313
 19 Sn    0.00000    0.00681   -0.03490
 20 Ir    0.00000   -0.14306   -3.87581
 21 O     0.13008   -0.08895    0.60725
 22 O    -0.13008   -0.08895    0.60725
 23 O    -0.00000    0.01695    0.11100
 24 O    -0.00000    0.00050    1.37987
 25 Sn    0.00000   -0.01573   -2.41117
 26 Sn    0.00000   -0.00187    1.38525
 27 O    -2.40532   -0.02183   -0.72264
 28 O     2.40532   -0.02183   -0.72264
 29 O     0.00000   -0.00221   -0.00260
 30 O     0.00000   -0.00231    0.41640
 31 Sn    0.00000   -0.01774    0.69756
 32 Sn    0.00000   -0.07026    0.11572
 33 O    -0.99637   -0.08855    0.04593
 34 O     0.99637   -0.08855    0.04593
 35 O     0.00000   -0.07305   -0.48801
 36 O     0.00000   -0.02745   -0.04904
 37 Sn   -0.00000    0.48223    0.00781
 38 Sn   -0.00000    0.07462    0.08778
 39 O     0.05322   -0.03085   -0.04517
 40 O    -0.05322   -0.03085   -0.04517
 41 O     0.00000   -0.01429   -0.12329
 42 O    -0.00000    0.00430   -0.05848
 43 Sn    0.00000   -0.02468   -0.04679
 44 Sn    0.00000   -0.07482   -0.15487
 45 O     0.13483    0.11910    0.67935
 46 O    -0.13483    0.11910    0.67935
 47 O     0.00000    0.00032    0.06006
 48 O     0.00000   -0.00259    1.41967
 49 Sn   -0.00000    0.01095   -2.41324
 50 Sn    0.00000   -0.00831    1.42398
 51 O    -2.40502    0.02280   -0.72159
 52 O     2.40502    0.02280   -0.72159
 53 O    -0.00000    0.00938    0.04957
 54 O    -0.00000    0.00559    0.36553
 55 Sn   -0.00000    0.01987    0.71733
 56 Sn   -0.00000    0.04108    0.12994
 57 O    -0.98363   -0.01638    0.07255
 58 O     0.98363   -0.01638    0.07255
 59 O    -0.00000    0.05103   -0.40801
 60 O    -0.00000    0.00562   -0.03984
 61 Sn   -0.00000    0.00984    0.08851
 62 Sn    0.00000   -0.07030    0.09010
 63 O     0.00508   -0.01119   -0.04143
 64 O    -0.00508   -0.01119   -0.04143
 65 O    -0.00000    0.00719   -0.13785
 66 O     0.00000   -0.01154   -0.06867
 67 Sn   -0.00000    0.02432    0.00673
 68 Sn   -0.00000    0.17684    0.18479
 69 O     0.04446   -0.03138    0.02747
 70 O    -0.04446   -0.03138    0.02747
 71 O     0.00000   -0.02519    0.03997
 72 N    -0.00000    0.08380   -0.08368
 73 N     0.00000   -0.09017    0.06406
 74 O    -0.00000    0.03072    0.02356

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.571840   25.828155    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.854670   26.782504    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.009989   25.548680    ( 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  07:57:49  -4.71   +inf  -453.081873    3      1      
iter:   2  08:00:08  -5.53  -4.40  -453.081380    3      1      
iter:   3  08:02:26  -5.85  -4.54  -453.081805    3      1      
iter:   4  08:04:46  -5.91  -4.54  -453.081227    3      1      
iter:   5  08:07:04  -6.52  -4.88  -453.081417    2      1      
iter:   6  08:09:22  -6.68  -5.12  -453.081466    2      1      
iter:   7  08:11:41  -6.86  -5.11  -453.081412    2      1      
iter:   8  08:13:59  -7.21  -5.36  -453.081398    2      1      
iter:   9  08:16:19  -7.72  -5.52  -453.081401    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886826, -56.685006, 0.167389) |e|*Ang

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

Kinetic:       +783.602907
Potential:     -743.381900
External:        +0.000000
XC:            -512.517825
Entropy (-ST):   -0.336399
Local:          +19.383616
--------------------------
Free energy:   -453.249601
Extrapolated:  -453.081401

Fermi level: -6.32658

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64909    0.21373
  0   319     -6.46988    0.17942
  0   320     -6.37566    0.13784
  0   321     -6.35691    0.12783

  1   318     -6.64910    0.42745
  1   319     -6.49302    0.37370
  1   320     -6.37778    0.27790
  1   321     -6.01995    0.01979



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41661
  1 Sn   -0.00000    0.00469   -2.44965
  2 Sn   -0.00000    0.01026    1.43039
  3 O    -2.38261   -0.00093   -0.70544
  4 O     2.38261   -0.00093   -0.70544
  5 O     0.00000   -0.00794    0.04100
  6 O     0.00000   -0.00348    0.36340
  7 Sn    0.00000   -0.00157    0.69226
  8 Sn   -0.00000    0.01633    0.16156
  9 O    -0.93922    0.08813    0.04998
 10 O     0.93922    0.08813    0.04998
 11 O     0.00000   -0.00345   -0.36800
 12 O    -0.00000    0.00796    0.35637
 13 Sn    0.00000   -0.49047    0.01494
 14 Sn    0.00000   -0.00708    0.12396
 15 O     0.04379    0.04374   -0.03380
 16 O    -0.04379    0.04374   -0.03380
 17 O    -0.00000    0.02635    1.10882
 18 O    -0.00000    0.00685   -0.09310
 19 Sn    0.00000    0.00661   -0.03192
 20 Ir    0.00000   -0.14456   -3.86823
 21 O     0.12993   -0.08886    0.60900
 22 O    -0.12993   -0.08886    0.60900
 23 O    -0.00000    0.01660    0.11374
 24 O    -0.00000    0.00052    1.37966
 25 Sn    0.00000   -0.01569   -2.41131
 26 Sn    0.00000   -0.00185    1.38512
 27 O    -2.40497   -0.02182   -0.72287
 28 O     2.40497   -0.02182   -0.72287
 29 O     0.00000   -0.00221   -0.00300
 30 O     0.00000   -0.00230    0.41613
 31 Sn    0.00000   -0.01775    0.69768
 32 Sn    0.00000   -0.07029    0.11584
 33 O    -0.99643   -0.08856    0.04572
 34 O     0.99643   -0.08856    0.04572
 35 O     0.00000   -0.07305   -0.48820
 36 O     0.00000   -0.02743   -0.04916
 37 Sn   -0.00000    0.48197    0.00780
 38 Sn   -0.00000    0.07464    0.08759
 39 O     0.05318   -0.03085   -0.04513
 40 O    -0.05318   -0.03085   -0.04513
 41 O     0.00000   -0.01425   -0.12327
 42 O    -0.00000    0.00432   -0.05857
 43 Sn    0.00000   -0.02443   -0.04486
 44 Sn    0.00000   -0.07507   -0.15189
 45 O     0.13501    0.11888    0.68034
 46 O    -0.13501    0.11888    0.68034
 47 O     0.00000    0.00009    0.06195
 48 O     0.00000   -0.00261    1.41947
 49 Sn   -0.00000    0.01097   -2.41339
 50 Sn    0.00000   -0.00832    1.42386
 51 O    -2.40467    0.02280   -0.72185
 52 O     2.40467    0.02280   -0.72185
 53 O    -0.00000    0.00938    0.04914
 54 O    -0.00000    0.00558    0.36526
 55 Sn   -0.00000    0.01987    0.71739
 56 Sn   -0.00000    0.04112    0.13005
 57 O    -0.98369   -0.01638    0.07232
 58 O     0.98369   -0.01638    0.07232
 59 O    -0.00000    0.05104   -0.40818
 60 O    -0.00000    0.00560   -0.03996
 61 Sn   -0.00000    0.00983    0.08848
 62 Sn    0.00000   -0.07032    0.08984
 63 O     0.00505   -0.01120   -0.04141
 64 O    -0.00505   -0.01120   -0.04141
 65 O    -0.00000    0.00718   -0.13783
 66 O     0.00000   -0.01156   -0.06881
 67 Sn   -0.00000    0.02426    0.00839
 68 Sn   -0.00000    0.17738    0.18903
 69 O     0.04439   -0.03116    0.02840
 70 O    -0.04439   -0.03116    0.02840
 71 O     0.00000   -0.02457    0.04233
 72 N    -0.00000    0.04658   -0.05435
 73 N     0.00000   -0.07548    0.01958
 74 O    -0.00000    0.05722    0.04050

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.574226   25.829563    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.855139   26.782337    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.011867   25.548593    ( 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  08:35:24  -4.70   +inf  -453.081527    3      1      
iter:   2  08:37:43  -5.52  -4.43  -453.081206    2      1      
iter:   3  08:40:03  -5.87  -4.50  -453.081731    3      1      
iter:   4  08:42:21  -5.88  -4.60  -453.081577    2      1      
iter:   5  08:44:40  -6.70  -4.93  -453.081457    2      1      
iter:   6  08:46:59  -6.77  -5.18  -453.081442    2      1      
iter:   7  08:49:17  -7.01  -5.21  -453.081475    3      1      
iter:   8  08:51:35  -7.34  -5.29  -453.081467    2      1      
iter:   9  08:53:53  -7.93  -5.42  -453.081468    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886811, -56.828603, 0.167594) |e|*Ang

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

Kinetic:       +783.642504
Potential:     -743.417051
External:        +0.000000
XC:            -512.523201
Entropy (-ST):   -0.336435
Local:          +19.384496
--------------------------
Free energy:   -453.249686
Extrapolated:  -453.081468

Fermi level: -6.32645

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64877    0.21371
  0   319     -6.46979    0.17943
  0   320     -6.37558    0.13787
  0   321     -6.35664    0.12776

  1   318     -6.64877    0.42742
  1   319     -6.49292    0.37372
  1   320     -6.37770    0.27795
  1   321     -6.01971    0.01977



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41668
  1 Sn   -0.00000    0.00469   -2.44939
  2 Sn   -0.00000    0.01026    1.43058
  3 O    -2.38288   -0.00093   -0.70542
  4 O     2.38288   -0.00093   -0.70542
  5 O     0.00000   -0.00794    0.04110
  6 O     0.00000   -0.00348    0.36347
  7 Sn    0.00000   -0.00157    0.69221
  8 Sn   -0.00000    0.01633    0.16150
  9 O    -0.93922    0.08813    0.05006
 10 O     0.93922    0.08813    0.05006
 11 O     0.00000   -0.00345   -0.36790
 12 O    -0.00000    0.00795    0.35642
 13 Sn    0.00000   -0.49062    0.01474
 14 Sn    0.00000   -0.00706    0.12399
 15 O     0.04377    0.04371   -0.03377
 16 O    -0.04377    0.04371   -0.03377
 17 O    -0.00000    0.02646    1.10851
 18 O    -0.00000    0.00682   -0.09289
 19 Sn    0.00000    0.00681   -0.03415
 20 Ir    0.00000   -0.14474   -3.87265
 21 O     0.13007   -0.08909    0.60793
 22 O    -0.13007   -0.08909    0.60793
 23 O    -0.00000    0.01681    0.11208
 24 O    -0.00000    0.00053    1.37974
 25 Sn    0.00000   -0.01569   -2.41106
 26 Sn    0.00000   -0.00184    1.38531
 27 O    -2.40523   -0.02182   -0.72285
 28 O     2.40523   -0.02182   -0.72285
 29 O     0.00000   -0.00221   -0.00290
 30 O     0.00000   -0.00230    0.41619
 31 Sn    0.00000   -0.01774    0.69763
 32 Sn    0.00000   -0.07028    0.11578
 33 O    -0.99643   -0.08856    0.04580
 34 O     0.99643   -0.08856    0.04580
 35 O     0.00000   -0.07305   -0.48810
 36 O     0.00000   -0.02743   -0.04902
 37 Sn   -0.00000    0.48206    0.00768
 38 Sn   -0.00000    0.07460    0.08755
 39 O     0.05316   -0.03084   -0.04512
 40 O    -0.05316   -0.03084   -0.04512
 41 O     0.00000   -0.01421   -0.12314
 42 O    -0.00000    0.00436   -0.05829
 43 Sn    0.00000   -0.02466   -0.04633
 44 Sn    0.00000   -0.07503   -0.15413
 45 O     0.13504    0.11916    0.67975
 46 O    -0.13504    0.11916    0.67975
 47 O     0.00000    0.00036    0.06095
 48 O     0.00000   -0.00262    1.41956
 49 Sn   -0.00000    0.01097   -2.41313
 50 Sn    0.00000   -0.00833    1.42406
 51 O    -2.40494    0.02280   -0.72183
 52 O     2.40494    0.02280   -0.72183
 53 O    -0.00000    0.00938    0.04924
 54 O    -0.00000    0.00558    0.36532
 55 Sn   -0.00000    0.01986    0.71737
 56 Sn   -0.00000    0.04110    0.12999
 57 O    -0.98368   -0.01637    0.07240
 58 O     0.98368   -0.01637    0.07240
 59 O    -0.00000    0.05104   -0.40809
 60 O    -0.00000    0.00561   -0.03981
 61 Sn   -0.00000    0.00982    0.08836
 62 Sn    0.00000   -0.07031    0.08984
 63 O     0.00502   -0.01118   -0.04136
 64 O    -0.00502   -0.01118   -0.04136
 65 O    -0.00000    0.00716   -0.13764
 66 O     0.00000   -0.01157   -0.06836
 67 Sn   -0.00000    0.02430    0.00701
 68 Sn   -0.00000    0.17714    0.18590
 69 O     0.04442   -0.03118    0.02805
 70 O    -0.04442   -0.03118    0.02805
 71 O     0.00000   -0.02495    0.04107
 72 N    -0.00000    0.05370   -0.06215
 73 N     0.00000   -0.07976    0.03443
 74 O    -0.00000    0.03697    0.02749

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.576778   25.831068    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.855639   26.782236    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.013669   25.548256    ( 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  09:12:56  -4.67   +inf  -453.082254    3      1      
iter:   2  09:15:15  -5.47  -4.24  -453.080805    3      1      
iter:   3  09:17:34  -5.91  -4.31  -453.081552    3      1      
iter:   4  09:19:53  -5.82  -4.70  -453.081600    3      1      
iter:   5  09:22:11  -6.68  -4.97  -453.081569    2      1      
iter:   6  09:24:30  -6.70  -5.16  -453.081523    2      1      
iter:   7  09:26:49  -6.96  -5.27  -453.081530    3      1      
iter:   8  09:29:09  -7.36  -5.32  -453.081524    2      1      
iter:   9  09:31:27  -7.98  -5.47  -453.081551    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886810, -56.964110, 0.168100) |e|*Ang

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

Kinetic:       +783.635921
Potential:     -743.412463
External:        +0.000000
XC:            -512.520957
Entropy (-ST):   -0.336391
Local:          +19.384143
--------------------------
Free energy:   -453.249746
Extrapolated:  -453.081551

Fermi level: -6.32587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64836    0.21372
  0   319     -6.46916    0.17941
  0   320     -6.37496    0.13785
  0   321     -6.35621    0.12784

  1   318     -6.64836    0.42745
  1   319     -6.49230    0.37369
  1   320     -6.37708    0.27791
  1   321     -6.01923    0.01978



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41674
  1 Sn   -0.00000    0.00468   -2.44935
  2 Sn   -0.00000    0.01026    1.43087
  3 O    -2.38269   -0.00093   -0.70522
  4 O     2.38269   -0.00093   -0.70522
  5 O     0.00000   -0.00794    0.04115
  6 O     0.00000   -0.00348    0.36350
  7 Sn    0.00000   -0.00157    0.69228
  8 Sn   -0.00000    0.01633    0.16157
  9 O    -0.93922    0.08813    0.05010
 10 O     0.93922    0.08813    0.05010
 11 O     0.00000   -0.00346   -0.36789
 12 O    -0.00000    0.00794    0.35637
 13 Sn    0.00000   -0.49054    0.01488
 14 Sn    0.00000   -0.00705    0.12405
 15 O     0.04379    0.04371   -0.03374
 16 O    -0.04379    0.04371   -0.03374
 17 O    -0.00000    0.02668    1.10873
 18 O    -0.00000    0.00682   -0.09300
 19 Sn    0.00000    0.00695   -0.03386
 20 Ir    0.00000   -0.14586   -3.87147
 21 O     0.12989   -0.08883    0.60786
 22 O    -0.12989   -0.08883    0.60786
 23 O    -0.00000    0.01684    0.11228
 24 O    -0.00000    0.00052    1.37980
 25 Sn    0.00000   -0.01569   -2.41102
 26 Sn    0.00000   -0.00184    1.38560
 27 O    -2.40505   -0.02182   -0.72265
 28 O     2.40505   -0.02182   -0.72265
 29 O     0.00000   -0.00221   -0.00286
 30 O     0.00000   -0.00230    0.41622
 31 Sn    0.00000   -0.01774    0.69771
 32 Sn    0.00000   -0.07028    0.11582
 33 O    -0.99643   -0.08855    0.04584
 34 O     0.99643   -0.08855    0.04584
 35 O     0.00000   -0.07305   -0.48809
 36 O     0.00000   -0.02743   -0.04904
 37 Sn   -0.00000    0.48197    0.00783
 38 Sn   -0.00000    0.07457    0.08758
 39 O     0.05316   -0.03083   -0.04509
 40 O    -0.05316   -0.03083   -0.04509
 41 O     0.00000   -0.01422   -0.12313
 42 O    -0.00000    0.00437   -0.05835
 43 Sn    0.00000   -0.02472   -0.04626
 44 Sn    0.00000   -0.07516   -0.15420
 45 O     0.13494    0.11895    0.67964
 46 O    -0.13494    0.11895    0.67964
 47 O     0.00000    0.00040    0.06111
 48 O     0.00000   -0.00261    1.41963
 49 Sn   -0.00000    0.01097   -2.41309
 50 Sn    0.00000   -0.00833    1.42434
 51 O    -2.40475    0.02280   -0.72164
 52 O     2.40475    0.02280   -0.72164
 53 O    -0.00000    0.00937    0.04928
 54 O    -0.00000    0.00558    0.36535
 55 Sn   -0.00000    0.01986    0.71745
 56 Sn   -0.00000    0.04111    0.13003
 57 O    -0.98369   -0.01637    0.07244
 58 O     0.98369   -0.01637    0.07244
 59 O    -0.00000    0.05104   -0.40808
 60 O    -0.00000    0.00560   -0.03983
 61 Sn   -0.00000    0.00982    0.08841
 62 Sn    0.00000   -0.07029    0.08987
 63 O     0.00502   -0.01118   -0.04135
 64 O    -0.00502   -0.01118   -0.04135
 65 O    -0.00000    0.00718   -0.13764
 66 O     0.00000   -0.01158   -0.06844
 67 Sn   -0.00000    0.02424    0.00698
 68 Sn   -0.00000    0.17732    0.18589
 69 O     0.04448   -0.03117    0.02800
 70 O    -0.04448   -0.03117    0.02800
 71 O     0.00000   -0.02496    0.04141
 72 N    -0.00000    0.05247   -0.06730
 73 N     0.00000   -0.08792    0.03497
 74 O    -0.00000    0.03705    0.03342

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.579408   25.832606    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.855977   26.782032    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.015716   25.547914    ( 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  09:50:36  -4.62   +inf  -453.081619    3      1      
iter:   2  09:52:56  -5.45  -4.46  -453.081460    2      1      
iter:   3  09:55:15  -5.64  -4.55  -453.082016    3      1      
iter:   4  09:57:35  -5.88  -4.59  -453.081659    2      1      
iter:   5  09:59:53  -6.67  -4.94  -453.081601    2      1      
iter:   6  10:02:12  -6.76  -5.17  -453.081589    2      1      
iter:   7  10:04:31  -6.97  -5.24  -453.081604    3      1      
iter:   8  10:06:50  -7.32  -5.32  -453.081599    2      1      
iter:   9  10:09:10  -7.91  -5.42  -453.081619    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886811, -57.118582, 0.168670) |e|*Ang

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

Kinetic:       +783.635823
Potential:     -743.412317
External:        +0.000000
XC:            -512.521126
Entropy (-ST):   -0.336390
Local:          +19.384197
--------------------------
Free energy:   -453.249814
Extrapolated:  -453.081619

Fermi level: -6.32553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64795    0.21372
  0   319     -6.46885    0.17942
  0   320     -6.37464    0.13786
  0   321     -6.35575    0.12777

  1   318     -6.64796    0.42744
  1   319     -6.49199    0.37371
  1   320     -6.37676    0.27793
  1   321     -6.01878    0.01976



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41667
  1 Sn   -0.00000    0.00468   -2.44937
  2 Sn   -0.00000    0.01026    1.43049
  3 O    -2.38291   -0.00093   -0.70554
  4 O     2.38291   -0.00093   -0.70554
  5 O     0.00000   -0.00794    0.04100
  6 O     0.00000   -0.00348    0.36339
  7 Sn    0.00000   -0.00157    0.69220
  8 Sn   -0.00000    0.01633    0.16151
  9 O    -0.93923    0.08813    0.05003
 10 O     0.93923    0.08813    0.05003
 11 O     0.00000   -0.00346   -0.36792
 12 O    -0.00000    0.00793    0.35640
 13 Sn    0.00000   -0.49049    0.01477
 14 Sn    0.00000   -0.00701    0.12400
 15 O     0.04377    0.04369   -0.03375
 16 O    -0.04377    0.04369   -0.03375
 17 O    -0.00000    0.02684    1.10852
 18 O    -0.00000    0.00681   -0.09292
 19 Sn    0.00000    0.00701   -0.03383
 20 Ir    0.00000   -0.14637   -3.87109
 21 O     0.13004   -0.08903    0.60796
 22 O    -0.13004   -0.08903    0.60796
 23 O    -0.00000    0.01690    0.11239
 24 O    -0.00000    0.00053    1.37973
 25 Sn    0.00000   -0.01569   -2.41104
 26 Sn    0.00000   -0.00184    1.38523
 27 O    -2.40526   -0.02182   -0.72296
 28 O     2.40526   -0.02182   -0.72296
 29 O     0.00000   -0.00221   -0.00302
 30 O     0.00000   -0.00230    0.41612
 31 Sn    0.00000   -0.01775    0.69764
 32 Sn    0.00000   -0.07029    0.11575
 33 O    -0.99644   -0.08855    0.04577
 34 O     0.99644   -0.08855    0.04577
 35 O     0.00000   -0.07304   -0.48811
 36 O     0.00000   -0.02742   -0.04903
 37 Sn   -0.00000    0.48190    0.00780
 38 Sn   -0.00000    0.07455    0.08751
 39 O     0.05314   -0.03082   -0.04510
 40 O    -0.05314   -0.03082   -0.04510
 41 O     0.00000   -0.01416   -0.12308
 42 O    -0.00000    0.00439   -0.05825
 43 Sn    0.00000   -0.02471   -0.04608
 44 Sn    0.00000   -0.07530   -0.15374
 45 O     0.13506    0.11921    0.67987
 46 O    -0.13506    0.11921    0.67987
 47 O     0.00000    0.00042    0.06129
 48 O     0.00000   -0.00262    1.41955
 49 Sn   -0.00000    0.01097   -2.41311
 50 Sn    0.00000   -0.00833    1.42398
 51 O    -2.40497    0.02280   -0.72195
 52 O     2.40497    0.02280   -0.72195
 53 O    -0.00000    0.00938    0.04912
 54 O    -0.00000    0.00558    0.36525
 55 Sn   -0.00000    0.01986    0.71736
 56 Sn   -0.00000    0.04111    0.12995
 57 O    -0.98370   -0.01637    0.07238
 58 O     0.98370   -0.01637    0.07238
 59 O    -0.00000    0.05103   -0.40809
 60 O    -0.00000    0.00560   -0.03981
 61 Sn   -0.00000    0.00981    0.08836
 62 Sn    0.00000   -0.07030    0.08980
 63 O     0.00501   -0.01116   -0.04133
 64 O    -0.00501   -0.01116   -0.04133
 65 O    -0.00000    0.00713   -0.13759
 66 O     0.00000   -0.01160   -0.06829
 67 Sn   -0.00000    0.02418    0.00707
 68 Sn   -0.00000    0.17734    0.18600
 69 O     0.04440   -0.03118    0.02826
 70 O    -0.04440   -0.03118    0.02826
 71 O     0.00000   -0.02497    0.04167
 72 N    -0.00000    0.05412   -0.06660
 73 N     0.00000   -0.08755    0.04065
 74 O    -0.00000    0.02647    0.03441

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.582207   25.834435    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.856350   26.781707    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.018050   25.547528    ( 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  10:30:29  -4.51   +inf  -453.082423    3      1      
iter:   2  10:32:48  -5.31  -4.12  -453.080681    3      1      
iter:   3  10:35:06  -5.77  -4.18  -453.081539    3      1      
iter:   4  10:37:25  -5.64  -4.50  -453.081756    3      1      
iter:   5  10:39:43  -6.43  -4.82  -453.081670    2      1      
iter:   6  10:42:02  -6.44  -5.05  -453.081593    3      1      
iter:   7  10:44:21  -6.72  -5.12  -453.081627    3      1      
iter:   8  10:46:40  -7.08  -5.13  -453.081606    2      1      
iter:   9  10:48:58  -7.69  -5.27  -453.081664    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886809, -57.293348, 0.168841) |e|*Ang

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

Kinetic:       +783.683944
Potential:     -743.451386
External:        +0.000000
XC:            -512.530509
Entropy (-ST):   -0.336321
Local:          +19.384447
--------------------------
Free energy:   -453.249824
Extrapolated:  -453.081664

Fermi level: -6.32515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64779    0.21374
  0   319     -6.46840    0.17940
  0   320     -6.37422    0.13784
  0   321     -6.35552    0.12785

  1   318     -6.64780    0.42748
  1   319     -6.49154    0.37367
  1   320     -6.37633    0.27788
  1   321     -6.01848    0.01978



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41687
  1 Sn   -0.00000    0.00469   -2.44922
  2 Sn   -0.00000    0.01026    1.43098
  3 O    -2.38280   -0.00093   -0.70536
  4 O     2.38280   -0.00093   -0.70536
  5 O     0.00000   -0.00794    0.04100
  6 O     0.00000   -0.00348    0.36342
  7 Sn    0.00000   -0.00156    0.69229
  8 Sn   -0.00000    0.01633    0.16152
  9 O    -0.93924    0.08812    0.05010
 10 O     0.93924    0.08812    0.05010
 11 O     0.00000   -0.00346   -0.36788
 12 O    -0.00000    0.00792    0.35640
 13 Sn    0.00000   -0.49046    0.01484
 14 Sn    0.00000   -0.00700    0.12414
 15 O     0.04376    0.04367   -0.03370
 16 O    -0.04376    0.04367   -0.03370
 17 O    -0.00000    0.02705    1.10879
 18 O    -0.00000    0.00682   -0.09286
 19 Sn    0.00000    0.00723   -0.03460
 20 Ir    0.00000   -0.14721   -3.87241
 21 O     0.12990   -0.08875    0.60731
 22 O    -0.12990   -0.08875    0.60731
 23 O    -0.00000    0.01699    0.11174
 24 O    -0.00000    0.00053    1.37993
 25 Sn    0.00000   -0.01569   -2.41088
 26 Sn    0.00000   -0.00184    1.38572
 27 O    -2.40516   -0.02182   -0.72279
 28 O     2.40516   -0.02182   -0.72279
 29 O     0.00000   -0.00221   -0.00301
 30 O     0.00000   -0.00230    0.41614
 31 Sn    0.00000   -0.01774    0.69773
 32 Sn    0.00000   -0.07029    0.11574
 33 O    -0.99645   -0.08855    0.04585
 34 O     0.99645   -0.08855    0.04585
 35 O     0.00000   -0.07304   -0.48808
 36 O     0.00000   -0.02741   -0.04899
 37 Sn   -0.00000    0.48184    0.00791
 38 Sn   -0.00000    0.07450    0.08758
 39 O     0.05313   -0.03081   -0.04505
 40 O    -0.05313   -0.03081   -0.04505
 41 O     0.00000   -0.01417   -0.12298
 42 O    -0.00000    0.00440   -0.05812
 43 Sn    0.00000   -0.02490   -0.04659
 44 Sn    0.00000   -0.07539   -0.15488
 45 O     0.13492    0.11900    0.67947
 46 O    -0.13492    0.11900    0.67947
 47 O     0.00000    0.00054    0.06089
 48 O     0.00000   -0.00261    1.41975
 49 Sn   -0.00000    0.01097   -2.41295
 50 Sn    0.00000   -0.00833    1.42446
 51 O    -2.40486    0.02280   -0.72178
 52 O     2.40486    0.02280   -0.72178
 53 O    -0.00000    0.00937    0.04912
 54 O    -0.00000    0.00558    0.36527
 55 Sn   -0.00000    0.01986    0.71746
 56 Sn   -0.00000    0.04111    0.12995
 57 O    -0.98371   -0.01637    0.07244
 58 O     0.98371   -0.01637    0.07244
 59 O    -0.00000    0.05103   -0.40806
 60 O    -0.00000    0.00560   -0.03976
 61 Sn   -0.00000    0.00981    0.08836
 62 Sn    0.00000   -0.07027    0.08990
 63 O     0.00499   -0.01115   -0.04130
 64 O    -0.00499   -0.01115   -0.04130
 65 O    -0.00000    0.00715   -0.13750
 66 O     0.00000   -0.01162   -0.06807
 67 Sn   -0.00000    0.02415    0.00644
 68 Sn   -0.00000    0.17736    0.18441
 69 O     0.04452   -0.03120    0.02801
 70 O    -0.04452   -0.03120    0.02801
 71 O     0.00000   -0.02511    0.04133
 72 N    -0.00000    0.06086   -0.08778
 73 N     0.00000   -0.09825    0.06481
 74 O    -0.00000    0.01260    0.03610

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.584920   25.836079    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.856678   26.781600    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.020277   25.547153    ( 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  11:10:20  -4.57   +inf  -453.081017    3      1      
iter:   2  11:12:39  -5.38  -4.28  -453.081908    3      1      
iter:   3  11:14:57  -5.80  -4.41  -453.081263    3      1      
iter:   4  11:17:15  -5.75  -4.52  -453.081707    3      1      
iter:   5  11:19:33  -6.56  -4.89  -453.081587    2      1      
iter:   6  11:21:51  -6.61  -5.16  -453.081567    2      1      
iter:   7  11:24:10  -6.93  -5.21  -453.081585    3      1      
iter:   8  11:26:30  -7.26  -5.27  -453.081570    2      1      
iter:   9  11:28:48  -7.80  -5.39  -453.081583    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886802, -57.458385, 0.169840) |e|*Ang

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

Kinetic:       +783.678265
Potential:     -743.445426
External:        +0.000000
XC:            -512.530283
Entropy (-ST):   -0.336407
Local:          +19.384064
--------------------------
Free energy:   -453.249786
Extrapolated:  -453.081583

Fermi level: -6.32458

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64691    0.21371
  0   319     -6.46791    0.17942
  0   320     -6.37371    0.13787
  0   321     -6.35480    0.12777

  1   318     -6.64692    0.42742
  1   319     -6.49105    0.37372
  1   320     -6.37583    0.27795
  1   321     -6.01782    0.01976



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41659
  1 Sn   -0.00000    0.00469   -2.44931
  2 Sn   -0.00000    0.01026    1.43069
  3 O    -2.38287   -0.00093   -0.70531
  4 O     2.38287   -0.00093   -0.70531
  5 O     0.00000   -0.00794    0.04119
  6 O     0.00000   -0.00348    0.36352
  7 Sn    0.00000   -0.00157    0.69221
  8 Sn   -0.00000    0.01632    0.16154
  9 O    -0.93921    0.08812    0.05010
 10 O     0.93921    0.08812    0.05010
 11 O     0.00000   -0.00346   -0.36787
 12 O    -0.00000    0.00791    0.35637
 13 Sn    0.00000   -0.49048    0.01477
 14 Sn    0.00000   -0.00699    0.12400
 15 O     0.04377    0.04368   -0.03376
 16 O    -0.04377    0.04368   -0.03376
 17 O    -0.00000    0.02724    1.10841
 18 O    -0.00000    0.00681   -0.09305
 19 Sn    0.00000    0.00729   -0.03422
 20 Ir    0.00000   -0.14832   -3.87122
 21 O     0.12986   -0.08892    0.60751
 22 O    -0.12986   -0.08892    0.60751
 23 O    -0.00000    0.01694    0.11211
 24 O    -0.00000    0.00053    1.37965
 25 Sn    0.00000   -0.01569   -2.41097
 26 Sn    0.00000   -0.00184    1.38542
 27 O    -2.40523   -0.02182   -0.72274
 28 O     2.40523   -0.02182   -0.72274
 29 O     0.00000   -0.00221   -0.00282
 30 O     0.00000   -0.00230    0.41624
 31 Sn    0.00000   -0.01774    0.69764
 32 Sn    0.00000   -0.07028    0.11577
 33 O    -0.99642   -0.08855    0.04585
 34 O     0.99642   -0.08855    0.04585
 35 O     0.00000   -0.07304   -0.48808
 36 O     0.00000   -0.02742   -0.04900
 37 Sn   -0.00000    0.48184    0.00780
 38 Sn   -0.00000    0.07450    0.08746
 39 O     0.05311   -0.03080   -0.04511
 40 O    -0.05311   -0.03080   -0.04511
 41 O     0.00000   -0.01412   -0.12304
 42 O    -0.00000    0.00442   -0.05827
 43 Sn    0.00000   -0.02488   -0.04645
 44 Sn    0.00000   -0.07545   -0.15461
 45 O     0.13505    0.11917    0.67946
 46 O    -0.13505    0.11917    0.67946
 47 O     0.00000    0.00066    0.06120
 48 O     0.00000   -0.00261    1.41947
 49 Sn   -0.00000    0.01097   -2.41304
 50 Sn    0.00000   -0.00833    1.42416
 51 O    -2.40493    0.02280   -0.72173
 52 O     2.40493    0.02280   -0.72173
 53 O    -0.00000    0.00937    0.04932
 54 O    -0.00000    0.00558    0.36538
 55 Sn   -0.00000    0.01985    0.71738
 56 Sn   -0.00000    0.04111    0.12996
 57 O    -0.98369   -0.01637    0.07245
 58 O     0.98369   -0.01637    0.07245
 59 O    -0.00000    0.05104   -0.40805
 60 O    -0.00000    0.00560   -0.03978
 61 Sn   -0.00000    0.00980    0.08829
 62 Sn    0.00000   -0.07028    0.08974
 63 O     0.00499   -0.01116   -0.04135
 64 O    -0.00499   -0.01116   -0.04135
 65 O    -0.00000    0.00713   -0.13755
 66 O     0.00000   -0.01164   -0.06825
 67 Sn   -0.00000    0.02409    0.00654
 68 Sn   -0.00000    0.17748    0.18493
 69 O     0.04448   -0.03112    0.02806
 70 O    -0.04448   -0.03112    0.02806
 71 O     0.00000   -0.02510    0.04183
 72 N    -0.00000    0.03960   -0.09508
 73 N     0.00000   -0.09756    0.06541
 74 O    -0.00000    0.00897    0.03929

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.587415   25.837226    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.856764   26.781929    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.022437   25.546675    ( 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  11:50:20  -4.64   +inf  -453.081731    3      1      
iter:   2  11:52:40  -5.49  -4.48  -453.081772    2      1      
iter:   3  11:54:58  -5.52  -4.58  -453.081116    3      1      
iter:   4  11:57:17  -6.09  -4.59  -453.081510    3      1      
iter:   5  11:59:35  -6.55  -4.93  -453.081602    2      1      
iter:   6  12:01:53  -6.82  -5.09  -453.081663    2      1      
iter:   7  12:04:12  -6.92  -5.05  -453.081576    2      1      
iter:   8  12:06:31  -7.18  -5.38  -453.081548    2      1      
iter:   9  12:08:50  -7.74  -5.44  -453.081544    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886818, -57.618213, 0.170119) |e|*Ang

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

Kinetic:       +783.570933
Potential:     -743.358272
External:        +0.000000
XC:            -512.509434
Entropy (-ST):   -0.336438
Local:          +19.383447
--------------------------
Free energy:   -453.249763
Extrapolated:  -453.081544

Fermi level: -6.32450

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64677    0.21371
  0   319     -6.46786    0.17943
  0   320     -6.37364    0.13787
  0   321     -6.35475    0.12779

  1   318     -6.64677    0.42741
  1   319     -6.49099    0.37373
  1   320     -6.37575    0.27795
  1   321     -6.01776    0.01977



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41640
  1 Sn   -0.00000    0.00469   -2.44973
  2 Sn   -0.00000    0.01026    1.43022
  3 O    -2.38272   -0.00093   -0.70524
  4 O     2.38272   -0.00093   -0.70524
  5 O     0.00000   -0.00795    0.04135
  6 O     0.00000   -0.00348    0.36366
  7 Sn    0.00000   -0.00156    0.69218
  8 Sn   -0.00000    0.01633    0.16162
  9 O    -0.93919    0.08812    0.05012
 10 O     0.93919    0.08812    0.05012
 11 O     0.00000   -0.00347   -0.36783
 12 O    -0.00000    0.00789    0.35633
 13 Sn    0.00000   -0.49035    0.01485
 14 Sn    0.00000   -0.00696    0.12388
 15 O     0.04379    0.04366   -0.03375
 16 O    -0.04379    0.04366   -0.03375
 17 O    -0.00000    0.02740    1.10819
 18 O    -0.00000    0.00680   -0.09341
 19 Sn    0.00000    0.00719   -0.03200
 20 Ir    0.00000   -0.14897   -3.86621
 21 O     0.12978   -0.08897    0.60849
 22 O    -0.12978   -0.08897    0.60849
 23 O    -0.00000    0.01676    0.11323
 24 O    -0.00000    0.00053    1.37946
 25 Sn    0.00000   -0.01569   -2.41139
 26 Sn    0.00000   -0.00184    1.38496
 27 O    -2.40507   -0.02182   -0.72267
 28 O     2.40507   -0.02182   -0.72267
 29 O     0.00000   -0.00221   -0.00266
 30 O     0.00000   -0.00230    0.41638
 31 Sn    0.00000   -0.01775    0.69763
 32 Sn    0.00000   -0.07030    0.11582
 33 O    -0.99640   -0.08855    0.04588
 34 O     0.99640   -0.08855    0.04588
 35 O     0.00000   -0.07303   -0.48803
 36 O     0.00000   -0.02741   -0.04903
 37 Sn   -0.00000    0.48175    0.00792
 38 Sn   -0.00000    0.07449    0.08740
 39 O     0.05314   -0.03080   -0.04511
 40 O    -0.05314   -0.03080   -0.04511
 41 O     0.00000   -0.01409   -0.12326
 42 O    -0.00000    0.00439   -0.05863
 43 Sn    0.00000   -0.02477   -0.04481
 44 Sn    0.00000   -0.07556   -0.15211
 45 O     0.13504    0.11907    0.68011
 46 O    -0.13504    0.11907    0.68011
 47 O     0.00000    0.00056    0.06200
 48 O     0.00000   -0.00262    1.41928
 49 Sn   -0.00000    0.01097   -2.41347
 50 Sn    0.00000   -0.00833    1.42370
 51 O    -2.40478    0.02280   -0.72166
 52 O     2.40478    0.02280   -0.72166
 53 O    -0.00000    0.00938    0.04948
 54 O    -0.00000    0.00558    0.36552
 55 Sn   -0.00000    0.01985    0.71733
 56 Sn   -0.00000    0.04112    0.13002
 57 O    -0.98366   -0.01637    0.07248
 58 O     0.98366   -0.01637    0.07248
 59 O    -0.00000    0.05104   -0.40801
 60 O    -0.00000    0.00560   -0.03980
 61 Sn   -0.00000    0.00978    0.08834
 62 Sn    0.00000   -0.07030    0.08968
 63 O     0.00502   -0.01113   -0.04135
 64 O    -0.00502   -0.01113   -0.04135
 65 O    -0.00000    0.00711   -0.13775
 66 O     0.00000   -0.01161   -0.06852
 67 Sn   -0.00000    0.02406    0.00791
 68 Sn   -0.00000    0.17773    0.18817
 69 O     0.04437   -0.03100    0.02857
 70 O    -0.04437   -0.03100    0.02857
 71 O     0.00000   -0.02477    0.04293
 72 N     0.00000   -0.00798   -0.04291
 73 N     0.00000   -0.06200    0.00952
 74 O    -0.00000    0.02209    0.05743

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.589579   25.838726    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.856924   26.781879    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.025012   25.546291    ( 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  12:25:34  -4.61   +inf  -453.083081    2      1      
iter:   2  12:27:53  -5.40  -4.04  -453.080250    3      1      
iter:   3  12:30:10  -5.87  -4.10  -453.081525    3      1      
iter:   4  12:32:28  -5.80  -4.66  -453.081551    3      1      
iter:   5  12:34:47  -6.61  -4.90  -453.081615    2      1      
iter:   6  12:37:06  -6.65  -5.03  -453.081502    2      1      
iter:   7  12:39:24  -6.89  -5.18  -453.081496    3      1      
iter:   8  12:41:43  -7.29  -5.19  -453.081493    2      1      
iter:   9  12:44:02  -7.88  -5.34  -453.081502    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886806, -57.808440, 0.170146) |e|*Ang

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

Kinetic:       +783.630093
Potential:     -743.406516
External:        +0.000000
XC:            -512.521054
Entropy (-ST):   -0.336397
Local:          +19.384174
--------------------------
Free energy:   -453.249701
Extrapolated:  -453.081502

Fermi level: -6.32426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64663    0.21371
  0   319     -6.46757    0.17942
  0   320     -6.37337    0.13786
  0   321     -6.35453    0.12780

  1   318     -6.64663    0.42743
  1   319     -6.49070    0.37371
  1   320     -6.37549    0.27793
  1   321     -6.01753    0.01977



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41670
  1 Sn   -0.00000    0.00469   -2.44936
  2 Sn   -0.00000    0.01026    1.43082
  3 O    -2.38277   -0.00093   -0.70525
  4 O     2.38277   -0.00093   -0.70525
  5 O     0.00000   -0.00794    0.04123
  6 O     0.00000   -0.00348    0.36355
  7 Sn    0.00000   -0.00156    0.69222
  8 Sn   -0.00000    0.01632    0.16156
  9 O    -0.93920    0.08812    0.05015
 10 O     0.93920    0.08812    0.05015
 11 O     0.00000   -0.00347   -0.36780
 12 O    -0.00000    0.00790    0.35635
 13 Sn    0.00000   -0.49050    0.01478
 14 Sn    0.00000   -0.00697    0.12402
 15 O     0.04377    0.04365   -0.03370
 16 O    -0.04377    0.04365   -0.03370
 17 O    -0.00000    0.02745    1.10826
 18 O    -0.00000    0.00679   -0.09297
 19 Sn    0.00000    0.00743   -0.03447
 20 Ir    0.00000   -0.14896   -3.87192
 21 O     0.12982   -0.08897    0.60745
 22 O    -0.12982   -0.08897    0.60745
 23 O    -0.00000    0.01698    0.11158
 24 O    -0.00000    0.00053    1.37975
 25 Sn    0.00000   -0.01569   -2.41103
 26 Sn    0.00000   -0.00184    1.38555
 27 O    -2.40513   -0.02182   -0.72268
 28 O     2.40513   -0.02182   -0.72268
 29 O     0.00000   -0.00221   -0.00278
 30 O     0.00000   -0.00230    0.41627
 31 Sn    0.00000   -0.01774    0.69766
 32 Sn    0.00000   -0.07029    0.11579
 33 O    -0.99641   -0.08855    0.04590
 34 O     0.99641   -0.08855    0.04590
 35 O     0.00000   -0.07303   -0.48801
 36 O     0.00000   -0.02741   -0.04895
 37 Sn   -0.00000    0.48182    0.00784
 38 Sn   -0.00000    0.07447    0.08746
 39 O     0.05310   -0.03077   -0.04507
 40 O    -0.05310   -0.03077   -0.04507
 41 O     0.00000   -0.01408   -0.12303
 42 O    -0.00000    0.00442   -0.05813
 43 Sn    0.00000   -0.02502   -0.04630
 44 Sn    0.00000   -0.07558   -0.15447
 45 O     0.13506    0.11918    0.67954
 46 O    -0.13506    0.11918    0.67954
 47 O     0.00000    0.00077    0.06100
 48 O     0.00000   -0.00262    1.41957
 49 Sn   -0.00000    0.01097   -2.41310
 50 Sn    0.00000   -0.00833    1.42429
 51 O    -2.40483    0.02280   -0.72166
 52 O     2.40483    0.02280   -0.72166
 53 O    -0.00000    0.00937    0.04935
 54 O    -0.00000    0.00558    0.36541
 55 Sn   -0.00000    0.01985    0.71740
 56 Sn   -0.00000    0.04111    0.12998
 57 O    -0.98368   -0.01637    0.07250
 58 O     0.98368   -0.01637    0.07250
 59 O    -0.00000    0.05103   -0.40798
 60 O    -0.00000    0.00560   -0.03973
 61 Sn   -0.00000    0.00979    0.08831
 62 Sn    0.00000   -0.07027    0.08974
 63 O     0.00499   -0.01115   -0.04128
 64 O    -0.00499   -0.01115   -0.04128
 65 O    -0.00000    0.00712   -0.13748
 66 O     0.00000   -0.01162   -0.06799
 67 Sn   -0.00000    0.02410    0.00650
 68 Sn   -0.00000    0.17737    0.18443
 69 O     0.04446   -0.03104    0.02828
 70 O    -0.04446   -0.03104    0.02828
 71 O     0.00000   -0.02514    0.04167
 72 N    -0.00000    0.01298   -0.04869
 73 N     0.00000   -0.05986    0.03153
 74 O    -0.00000    0.01150    0.04941

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.591907   25.840301    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.857188   26.781952    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.027574   25.545857    ( 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  13:05:28  -4.59   +inf  -453.082321    3      1      
iter:   2  13:07:46  -5.42  -4.19  -453.080666    3      1      
iter:   3  13:10:05  -5.88  -4.26  -453.081505    3      1      
iter:   4  13:12:23  -5.82  -4.65  -453.081559    3      1      
iter:   5  13:14:42  -6.61  -4.92  -453.081521    2      1      
iter:   6  13:17:01  -6.66  -5.14  -453.081473    2      1      
iter:   7  13:19:20  -6.93  -5.22  -453.081474    3      1      
iter:   8  13:21:40  -7.26  -5.24  -453.081459    2      1      
iter:   9  13:23:58  -7.90  -5.36  -453.081497    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886803, -57.993515, 0.170478) |e|*Ang

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

Kinetic:       +783.646028
Potential:     -743.416844
External:        +0.000000
XC:            -512.526310
Entropy (-ST):   -0.336349
Local:          +19.383803
--------------------------
Free energy:   -453.249672
Extrapolated:  -453.081497

Fermi level: -6.32382

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64638    0.21373
  0   319     -6.46708    0.17940
  0   320     -6.37290    0.13784
  0   321     -6.35423    0.12788

  1   318     -6.64639    0.42746
  1   319     -6.49022    0.37368
  1   320     -6.37501    0.27789
  1   321     -6.01718    0.01978



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41675
  1 Sn   -0.00000    0.00469   -2.44929
  2 Sn   -0.00000    0.01026    1.43106
  3 O    -2.38263   -0.00093   -0.70516
  4 O     2.38263   -0.00093   -0.70516
  5 O     0.00000   -0.00794    0.04116
  6 O     0.00000   -0.00348    0.36351
  7 Sn    0.00000   -0.00156    0.69228
  8 Sn   -0.00000    0.01632    0.16159
  9 O    -0.93921    0.08811    0.05011
 10 O     0.93921    0.08811    0.05011
 11 O     0.00000   -0.00347   -0.36787
 12 O    -0.00000    0.00789    0.35627
 13 Sn    0.00000   -0.49043    0.01488
 14 Sn    0.00000   -0.00696    0.12408
 15 O     0.04378    0.04364   -0.03371
 16 O    -0.04378    0.04364   -0.03371
 17 O    -0.00000    0.02757    1.10840
 18 O    -0.00000    0.00677   -0.09311
 19 Sn    0.00000    0.00757   -0.03434
 20 Ir    0.00000   -0.14954   -3.87134
 21 O     0.12971   -0.08881    0.60734
 22 O    -0.12971   -0.08881    0.60734
 23 O    -0.00000    0.01700    0.11178
 24 O    -0.00000    0.00053    1.37981
 25 Sn    0.00000   -0.01569   -2.41096
 26 Sn    0.00000   -0.00184    1.38579
 27 O    -2.40498   -0.02182   -0.72259
 28 O     2.40498   -0.02182   -0.72259
 29 O     0.00000   -0.00221   -0.00285
 30 O     0.00000   -0.00230    0.41623
 31 Sn    0.00000   -0.01774    0.69772
 32 Sn    0.00000   -0.07029    0.11580
 33 O    -0.99642   -0.08854    0.04586
 34 O     0.99642   -0.08854    0.04586
 35 O     0.00000   -0.07303   -0.48808
 36 O     0.00000   -0.02740   -0.04901
 37 Sn   -0.00000    0.48175    0.00797
 38 Sn   -0.00000    0.07444    0.08749
 39 O     0.05311   -0.03077   -0.04509
 40 O    -0.05311   -0.03077   -0.04509
 41 O     0.00000   -0.01408   -0.12304
 42 O    -0.00000    0.00445   -0.05824
 43 Sn    0.00000   -0.02504   -0.04627
 44 Sn    0.00000   -0.07572   -0.15456
 45 O     0.13497    0.11903    0.67938
 46 O    -0.13497    0.11903    0.67938
 47 O     0.00000    0.00084    0.06115
 48 O     0.00000   -0.00262    1.41963
 49 Sn   -0.00000    0.01097   -2.41303
 50 Sn    0.00000   -0.00833    1.42453
 51 O    -2.40469    0.02280   -0.72157
 52 O     2.40469    0.02280   -0.72157
 53 O    -0.00000    0.00937    0.04929
 54 O    -0.00000    0.00558    0.36537
 55 Sn   -0.00000    0.01985    0.71745
 56 Sn   -0.00000    0.04111    0.12999
 57 O    -0.98369   -0.01637    0.07247
 58 O     0.98369   -0.01637    0.07247
 59 O    -0.00000    0.05103   -0.40803
 60 O    -0.00000    0.00559   -0.03978
 61 Sn   -0.00000    0.00978    0.08835
 62 Sn    0.00000   -0.07027    0.08975
 63 O     0.00499   -0.01114   -0.04131
 64 O    -0.00499   -0.01114   -0.04131
 65 O    -0.00000    0.00714   -0.13749
 66 O     0.00000   -0.01164   -0.06808
 67 Sn   -0.00000    0.02399    0.00644
 68 Sn   -0.00000    0.17745    0.18428
 69 O     0.04452   -0.03104    0.02819
 70 O    -0.04452   -0.03104    0.02819
 71 O     0.00000   -0.02514    0.04200
 72 N    -0.00000    0.02319   -0.04443
 73 N     0.00000   -0.05767    0.03555
 74 O    -0.00000    0.02603    0.04975

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.594451   25.841925    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.857387   26.782093    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.030495   25.545518    ( 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  13:45:30  -4.50   +inf  -453.081562    3      1      
iter:   2  13:47:50  -5.37  -4.42  -453.081507    2      1      
iter:   3  13:50:08  -5.43  -4.52  -453.081945    3      1      
iter:   4  13:52:28  -6.08  -4.65  -453.081569    3      1      
iter:   5  13:54:48  -6.51  -4.84  -453.081566    2      1      
iter:   6  13:57:07  -6.75  -5.11  -453.081545    2      1      
iter:   7  13:59:27  -6.87  -5.14  -453.081564    3      1      
iter:   8  14:01:46  -7.16  -5.26  -453.081564    2      1      
iter:   9  14:04:05  -7.72  -5.36  -453.081598    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886801, -58.202470, 0.170806) |e|*Ang

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

Kinetic:       +783.653181
Potential:     -743.419833
External:        +0.000000
XC:            -512.530390
Entropy (-ST):   -0.336333
Local:          +19.383611
--------------------------
Free energy:   -453.249764
Extrapolated:  -453.081598

Fermi level: -6.32353

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64615    0.21374
  0   319     -6.46678    0.17940
  0   320     -6.37259    0.13783
  0   321     -6.35396    0.12789

  1   318     -6.64615    0.42747
  1   319     -6.48992    0.37367
  1   320     -6.37470    0.27787
  1   321     -6.01689    0.01979



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41671
  1 Sn   -0.00000    0.00469   -2.44927
  2 Sn   -0.00000    0.01026    1.43101
  3 O    -2.38263   -0.00093   -0.70526
  4 O     2.38263   -0.00093   -0.70526
  5 O     0.00000   -0.00795    0.04105
  6 O     0.00000   -0.00348    0.36342
  7 Sn    0.00000   -0.00156    0.69226
  8 Sn   -0.00000    0.01632    0.16158
  9 O    -0.93922    0.08811    0.05005
 10 O     0.93922    0.08811    0.05005
 11 O     0.00000   -0.00347   -0.36791
 12 O    -0.00000    0.00788    0.35625
 13 Sn    0.00000   -0.49041    0.01489
 14 Sn    0.00000   -0.00694    0.12408
 15 O     0.04378    0.04362   -0.03370
 16 O    -0.04378    0.04362   -0.03370
 17 O    -0.00000    0.02767    1.10829
 18 O    -0.00000    0.00675   -0.09311
 19 Sn    0.00000    0.00763   -0.03428
 20 Ir    0.00000   -0.14994   -3.87098
 21 O     0.12970   -0.08892    0.60753
 22 O    -0.12970   -0.08892    0.60753
 23 O    -0.00000    0.01695    0.11180
 24 O    -0.00000    0.00053    1.37977
 25 Sn    0.00000   -0.01569   -2.41093
 26 Sn    0.00000   -0.00184    1.38574
 27 O    -2.40499   -0.02182   -0.72269
 28 O     2.40499   -0.02182   -0.72269
 29 O     0.00000   -0.00221   -0.00296
 30 O     0.00000   -0.00230    0.41615
 31 Sn    0.00000   -0.01774    0.69771
 32 Sn    0.00000   -0.07029    0.11578
 33 O    -0.99643   -0.08854    0.04580
 34 O     0.99643   -0.08854    0.04580
 35 O     0.00000   -0.07302   -0.48811
 36 O     0.00000   -0.02739   -0.04902
 37 Sn   -0.00000    0.48171    0.00800
 38 Sn   -0.00000    0.07443    0.08748
 39 O     0.05310   -0.03075   -0.04508
 40 O    -0.05310   -0.03075   -0.04508
 41 O     0.00000   -0.01405   -0.12303
 42 O    -0.00000    0.00447   -0.05824
 43 Sn    0.00000   -0.02505   -0.04617
 44 Sn    0.00000   -0.07582   -0.15440
 45 O     0.13502    0.11908    0.67946
 46 O    -0.13502    0.11908    0.67946
 47 O     0.00000    0.00095    0.06118
 48 O     0.00000   -0.00262    1.41958
 49 Sn   -0.00000    0.01097   -2.41301
 50 Sn    0.00000   -0.00833    1.42449
 51 O    -2.40469    0.02280   -0.72168
 52 O     2.40469    0.02280   -0.72168
 53 O    -0.00000    0.00937    0.04918
 54 O    -0.00000    0.00558    0.36529
 55 Sn   -0.00000    0.01985    0.71743
 56 Sn   -0.00000    0.04112    0.12997
 57 O    -0.98370   -0.01637    0.07242
 58 O     0.98370   -0.01637    0.07242
 59 O    -0.00000    0.05103   -0.40806
 60 O    -0.00000    0.00559   -0.03979
 61 Sn   -0.00000    0.00978    0.08836
 62 Sn    0.00000   -0.07027    0.08973
 63 O     0.00499   -0.01113   -0.04130
 64 O    -0.00499   -0.01113   -0.04130
 65 O    -0.00000    0.00713   -0.13747
 66 O     0.00000   -0.01166   -0.06803
 67 Sn   -0.00000    0.02395    0.00648
 68 Sn   -0.00000    0.17749    0.18444
 69 O     0.04449   -0.03098    0.02834
 70 O    -0.04449   -0.03098    0.02834
 71 O     0.00000   -0.02514    0.04215
 72 N    -0.00000    0.03970   -0.01880
 73 N     0.00000   -0.04161    0.03428
 74 O    -0.00000    0.03692    0.04338

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.597419   25.843829    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.857688   26.782356    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.033567   25.545192    ( 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  14:25:27  -4.41   +inf  -453.081545    3      1      
iter:   2  14:27:46  -5.27  -4.34  -453.082049    3      1      
iter:   3  14:30:04  -5.61  -4.48  -453.081379    3      1      
iter:   4  14:32:23  -5.69  -4.45  -453.081948    3      1      
iter:   5  14:34:41  -6.44  -4.85  -453.081818    2      1      
iter:   6  14:37:01  -6.64  -5.09  -453.081793    2      1      
iter:   7  14:39:20  -6.83  -5.12  -453.081814    3      1      
iter:   8  14:41:38  -7.07  -5.26  -453.081816    2      1      
iter:   9  14:43:56  -7.65  -5.39  -453.081815    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886801, -58.417067, 0.171441) |e|*Ang

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

Kinetic:       +783.642186
Potential:     -743.409447
External:        +0.000000
XC:            -512.529542
Entropy (-ST):   -0.336399
Local:          +19.383187
--------------------------
Free energy:   -453.250014
Extrapolated:  -453.081815

Fermi level: -6.32328

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64560    0.21371
  0   319     -6.46661    0.17942
  0   320     -6.37241    0.13787
  0   321     -6.35350    0.12777

  1   318     -6.64561    0.42742
  1   319     -6.48975    0.37372
  1   320     -6.37452    0.27794
  1   321     -6.01650    0.01976



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41657
  1 Sn   -0.00000    0.00469   -2.44934
  2 Sn   -0.00000    0.01026    1.43066
  3 O    -2.38288   -0.00093   -0.70534
  4 O     2.38288   -0.00093   -0.70534
  5 O     0.00000   -0.00795    0.04121
  6 O     0.00000   -0.00348    0.36356
  7 Sn    0.00000   -0.00156    0.69218
  8 Sn   -0.00000    0.01632    0.16155
  9 O    -0.93920    0.08811    0.05015
 10 O     0.93920    0.08811    0.05015
 11 O     0.00000   -0.00347   -0.36778
 12 O    -0.00000    0.00787    0.35637
 13 Sn    0.00000   -0.49041    0.01476
 14 Sn    0.00000   -0.00693    0.12401
 15 O     0.04377    0.04363   -0.03366
 16 O    -0.04377    0.04363   -0.03366
 17 O    -0.00000    0.02782    1.10815
 18 O    -0.00000    0.00677   -0.09313
 19 Sn    0.00000    0.00771   -0.03424
 20 Ir    0.00000   -0.15052   -3.87068
 21 O     0.12969   -0.08908    0.60760
 22 O    -0.12969   -0.08908    0.60760
 23 O    -0.00000    0.01694    0.11179
 24 O    -0.00000    0.00053    1.37963
 25 Sn    0.00000   -0.01569   -2.41100
 26 Sn    0.00000   -0.00184    1.38540
 27 O    -2.40523   -0.02182   -0.72277
 28 O     2.40523   -0.02182   -0.72277
 29 O     0.00000   -0.00221   -0.00280
 30 O     0.00000   -0.00230    0.41628
 31 Sn    0.00000   -0.01774    0.69763
 32 Sn    0.00000   -0.07029    0.11575
 33 O    -0.99642   -0.08855    0.04590
 34 O     0.99642   -0.08855    0.04590
 35 O     0.00000   -0.07302   -0.48800
 36 O     0.00000   -0.02740   -0.04891
 37 Sn   -0.00000    0.48171    0.00789
 38 Sn   -0.00000    0.07442    0.08740
 39 O     0.05309   -0.03076   -0.04503
 40 O    -0.05309   -0.03076   -0.04503
 41 O     0.00000   -0.01403   -0.12298
 42 O    -0.00000    0.00445   -0.05821
 43 Sn    0.00000   -0.02507   -0.04614
 44 Sn    0.00000   -0.07586   -0.15443
 45 O     0.13507    0.11919    0.67942
 46 O    -0.13507    0.11919    0.67942
 47 O     0.00000    0.00103    0.06120
 48 O     0.00000   -0.00262    1.41944
 49 Sn   -0.00000    0.01097   -2.41307
 50 Sn    0.00000   -0.00833    1.42414
 51 O    -2.40494    0.02280   -0.72176
 52 O     2.40494    0.02280   -0.72176
 53 O    -0.00000    0.00937    0.04934
 54 O    -0.00000    0.00558    0.36542
 55 Sn   -0.00000    0.01985    0.71735
 56 Sn   -0.00000    0.04112    0.12993
 57 O    -0.98368   -0.01637    0.07251
 58 O     0.98368   -0.01637    0.07251
 59 O    -0.00000    0.05104   -0.40795
 60 O    -0.00000    0.00560   -0.03968
 61 Sn   -0.00000    0.00976    0.08824
 62 Sn    0.00000   -0.07027    0.08964
 63 O     0.00497   -0.01113   -0.04126
 64 O    -0.00497   -0.01113   -0.04126
 65 O    -0.00000    0.00712   -0.13741
 66 O     0.00000   -0.01164   -0.06790
 67 Sn   -0.00000    0.02390    0.00639
 68 Sn   -0.00000    0.17747    0.18433
 69 O     0.04447   -0.03092    0.02835
 70 O    -0.04447   -0.03092    0.02835
 71 O     0.00000   -0.02514    0.04235
 72 N    -0.00000    0.05185    0.00954
 73 N     0.00000   -0.02717    0.02254
 74 O    -0.00000    0.05658    0.03859

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.600633   25.845842    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.857950   26.782602    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.036752   25.544986    ( 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  15:05:24  -4.36   +inf  -453.083358    2      1      
iter:   2  15:07:42  -5.19  -4.11  -453.081386    3      1      
iter:   3  15:10:01  -5.63  -4.18  -453.082434    3      1      
iter:   4  15:12:21  -5.54  -4.53  -453.082317    2      1      
iter:   5  15:14:41  -6.36  -4.85  -453.082301    2      1      
iter:   6  15:17:00  -6.50  -5.03  -453.082236    2      1      
iter:   7  15:19:19  -6.71  -5.10  -453.082240    3      1      
iter:   8  15:21:37  -6.97  -5.22  -453.082240    2      1      
iter:   9  15:23:55  -7.55  -5.36  -453.082264    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886804, -58.635349, 0.171668) |e|*Ang

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

Kinetic:       +783.625940
Potential:     -743.395436
External:        +0.000000
XC:            -512.527551
Entropy (-ST):   -0.336351
Local:          +19.382958
--------------------------
Free energy:   -453.250440
Extrapolated:  -453.082264

Fermi level: -6.32289

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64540    0.21373
  0   319     -6.46616    0.17941
  0   320     -6.37197    0.13785
  0   321     -6.35328    0.12787

  1   318     -6.64541    0.42745
  1   319     -6.48930    0.37368
  1   320     -6.37409    0.27790
  1   321     -6.01622    0.01978



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41671
  1 Sn   -0.00000    0.00469   -2.44933
  2 Sn   -0.00000    0.01026    1.43100
  3 O    -2.38265   -0.00093   -0.70516
  4 O     2.38265   -0.00093   -0.70516
  5 O     0.00000   -0.00795    0.04120
  6 O     0.00000   -0.00348    0.36354
  7 Sn    0.00000   -0.00155    0.69225
  8 Sn   -0.00000    0.01632    0.16161
  9 O    -0.93920    0.08811    0.05011
 10 O     0.93920    0.08811    0.05011
 11 O     0.00000   -0.00348   -0.36787
 12 O    -0.00000    0.00786    0.35624
 13 Sn    0.00000   -0.49034    0.01486
 14 Sn    0.00000   -0.00692    0.12406
 15 O     0.04378    0.04360   -0.03370
 16 O    -0.04378    0.04360   -0.03370
 17 O    -0.00000    0.02800    1.10821
 18 O    -0.00000    0.00675   -0.09320
 19 Sn    0.00000    0.00783   -0.03417
 20 Ir    0.00000   -0.15133   -3.86991
 21 O     0.12954   -0.08897    0.60762
 22 O    -0.12954   -0.08897    0.60762
 23 O    -0.00000    0.01688    0.11166
 24 O    -0.00000    0.00053    1.37976
 25 Sn    0.00000   -0.01569   -2.41099
 26 Sn    0.00000   -0.00184    1.38574
 27 O    -2.40500   -0.02182   -0.72259
 28 O     2.40500   -0.02182   -0.72259
 29 O     0.00000   -0.00221   -0.00280
 30 O     0.00000   -0.00230    0.41626
 31 Sn    0.00000   -0.01774    0.69769
 32 Sn    0.00000   -0.07029    0.11580
 33 O    -0.99642   -0.08854    0.04586
 34 O     0.99642   -0.08854    0.04586
 35 O     0.00000   -0.07302   -0.48808
 36 O     0.00000   -0.02738   -0.04900
 37 Sn   -0.00000    0.48165    0.00797
 38 Sn   -0.00000    0.07440    0.08744
 39 O     0.05308   -0.03074   -0.04510
 40 O    -0.05308   -0.03074   -0.04510
 41 O     0.00000   -0.01401   -0.12303
 42 O    -0.00000    0.00447   -0.05825
 43 Sn    0.00000   -0.02517   -0.04607
 44 Sn    0.00000   -0.07598   -0.15455
 45 O     0.13501    0.11901    0.67932
 46 O    -0.13501    0.11901    0.67932
 47 O     0.00000    0.00116    0.06119
 48 O     0.00000   -0.00262    1.41958
 49 Sn   -0.00000    0.01097   -2.41307
 50 Sn    0.00000   -0.00833    1.42448
 51 O    -2.40471    0.02280   -0.72157
 52 O     2.40471    0.02280   -0.72157
 53 O    -0.00000    0.00937    0.04934
 54 O    -0.00000    0.00558    0.36540
 55 Sn   -0.00000    0.01984    0.71741
 56 Sn   -0.00000    0.04112    0.12998
 57 O    -0.98369   -0.01637    0.07247
 58 O     0.98369   -0.01637    0.07247
 59 O    -0.00000    0.05103   -0.40802
 60 O    -0.00000    0.00559   -0.03977
 61 Sn   -0.00000    0.00976    0.08828
 62 Sn    0.00000   -0.07026    0.08968
 63 O     0.00497   -0.01112   -0.04129
 64 O    -0.00497   -0.01112   -0.04129
 65 O    -0.00000    0.00713   -0.13742
 66 O     0.00000   -0.01166   -0.06786
 67 Sn   -0.00000    0.02388    0.00631
 68 Sn   -0.00000    0.17757    0.18417
 69 O     0.04451   -0.03085    0.02838
 70 O    -0.04451   -0.03085    0.02838
 71 O     0.00000   -0.02513    0.04249
 72 N    -0.00000    0.05667    0.03802
 73 N     0.00000   -0.00752    0.00935
 74 O    -0.00000    0.06222    0.03093

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.604245   25.848121    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.858255   26.782870    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.039899   25.544838    ( 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  15:45:26  -4.30   +inf  -453.082754    3      1      
iter:   2  15:47:45  -5.14  -4.39  -453.082694    2      1      
iter:   3  15:50:04  -5.18  -4.51  -453.082914    3      1      
iter:   4  15:52:22  -5.95  -4.71  -453.082561    3      1      
iter:   5  15:54:42  -6.30  -4.75  -453.082688    2      1      
iter:   6  15:57:01  -6.53  -5.04  -453.082668    2      1      
iter:   7  15:59:20  -6.67  -5.08  -453.082677    3      1      
iter:   8  16:01:39  -6.91  -5.28  -453.082670    2      1      
iter:   9  16:03:59  -7.45  -5.38  -453.082682    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886802, -58.845336, 0.172262) |e|*Ang

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

Kinetic:       +783.591116
Potential:     -743.367456
External:        +0.000000
XC:            -512.520723
Entropy (-ST):   -0.336369
Local:          +19.382565
--------------------------
Free energy:   -453.250867
Extrapolated:  -453.082682

Fermi level: -6.32248

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64490    0.21372
  0   319     -6.46578    0.17941
  0   320     -6.37159    0.13785
  0   321     -6.35282    0.12783

  1   318     -6.64491    0.42744
  1   319     -6.48892    0.37370
  1   320     -6.37370    0.27791
  1   321     -6.01576    0.01977



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41655
  1 Sn   -0.00000    0.00469   -2.44934
  2 Sn   -0.00000    0.01026    1.43085
  3 O    -2.38270   -0.00093   -0.70523
  4 O     2.38270   -0.00093   -0.70523
  5 O     0.00000   -0.00795    0.04119
  6 O     0.00000   -0.00348    0.36353
  7 Sn    0.00000   -0.00155    0.69220
  8 Sn   -0.00000    0.01632    0.16161
  9 O    -0.93920    0.08811    0.05009
 10 O     0.93920    0.08811    0.05009
 11 O     0.00000   -0.00348   -0.36786
 12 O    -0.00000    0.00784    0.35626
 13 Sn    0.00000   -0.49029    0.01485
 14 Sn    0.00000   -0.00691    0.12405
 15 O     0.04378    0.04359   -0.03368
 16 O    -0.04378    0.04359   -0.03368
 17 O    -0.00000    0.02819    1.10803
 18 O    -0.00000    0.00674   -0.09325
 19 Sn    0.00000    0.00799   -0.03394
 20 Ir    0.00000   -0.15257   -3.86844
 21 O     0.12948   -0.08909    0.60784
 22 O    -0.12948   -0.08909    0.60784
 23 O    -0.00000    0.01683    0.11169
 24 O    -0.00000    0.00053    1.37962
 25 Sn    0.00000   -0.01569   -2.41100
 26 Sn    0.00000   -0.00184    1.38558
 27 O    -2.40505   -0.02182   -0.72267
 28 O     2.40505   -0.02182   -0.72267
 29 O     0.00000   -0.00221   -0.00282
 30 O     0.00000   -0.00230    0.41625
 31 Sn    0.00000   -0.01774    0.69765
 32 Sn    0.00000   -0.07030    0.11578
 33 O    -0.99641   -0.08854    0.04584
 34 O     0.99641   -0.08854    0.04584
 35 O     0.00000   -0.07301   -0.48807
 36 O     0.00000   -0.02738   -0.04897
 37 Sn   -0.00000    0.48160    0.00793
 38 Sn   -0.00000    0.07438    0.08741
 39 O     0.05306   -0.03072   -0.04509
 40 O    -0.05306   -0.03072   -0.04509
 41 O     0.00000   -0.01395   -0.12301
 42 O    -0.00000    0.00451   -0.05825
 43 Sn    0.00000   -0.02523   -0.04600
 44 Sn    0.00000   -0.07609   -0.15458
 45 O     0.13512    0.11914    0.67933
 46 O    -0.13512    0.11914    0.67933
 47 O     0.00000    0.00132    0.06129
 48 O     0.00000   -0.00262    1.41943
 49 Sn   -0.00000    0.01097   -2.41308
 50 Sn    0.00000   -0.00833    1.42432
 51 O    -2.40476    0.02280   -0.72165
 52 O     2.40476    0.02280   -0.72165
 53 O    -0.00000    0.00937    0.04932
 54 O    -0.00000    0.00558    0.36539
 55 Sn   -0.00000    0.01984    0.71737
 56 Sn   -0.00000    0.04112    0.12996
 57 O    -0.98368   -0.01637    0.07246
 58 O     0.98368   -0.01637    0.07246
 59 O    -0.00000    0.05103   -0.40800
 60 O    -0.00000    0.00559   -0.03974
 61 Sn   -0.00000    0.00975    0.08825
 62 Sn    0.00000   -0.07025    0.08961
 63 O     0.00496   -0.01111   -0.04128
 64 O    -0.00496   -0.01111   -0.04128
 65 O    -0.00000    0.00711   -0.13738
 66 O     0.00000   -0.01169   -0.06787
 67 Sn   -0.00000    0.02380    0.00625
 68 Sn   -0.00000    0.17772    0.18420
 69 O     0.04449   -0.03077    0.02845
 70 O    -0.04449   -0.03077    0.02845
 71 O     0.00000   -0.02513    0.04272
 72 N    -0.00000    0.00778    0.04066
 73 N    -0.00000    0.01058   -0.01124
 74 O    -0.00000    0.05858    0.02735

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.607449   25.850369    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.858661   26.783040    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.043248   25.544552    ( 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  16:25:20  -4.33   +inf  -453.083879    3      1      
iter:   2  16:27:39  -5.16  -4.10  -453.081981    3      1      
iter:   3  16:29:58  -5.62  -4.16  -453.082979    3      1      
iter:   4  16:32:17  -5.54  -4.52  -453.083004    3      1      
iter:   5  16:34:37  -6.34  -4.79  -453.082938    2      1      
iter:   6  16:36:56  -6.42  -5.02  -453.082872    2      1      
iter:   7  16:39:14  -6.67  -5.08  -453.082882    3      1      
iter:   8  16:41:34  -6.97  -5.11  -453.082867    2      1      
iter:   9  16:43:53  -7.52  -5.24  -453.082929    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886802, -59.064870, 0.172306) |e|*Ang

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

Kinetic:       +783.617542
Potential:     -743.388199
External:        +0.000000
XC:            -512.526918
Entropy (-ST):   -0.336282
Local:          +19.382786
--------------------------
Free energy:   -453.251071
Extrapolated:  -453.082929

Fermi level: -6.32218

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64490    0.21374
  0   319     -6.46541    0.17939
  0   320     -6.37122    0.13782
  0   321     -6.35267    0.12792

  1   318     -6.64491    0.42749
  1   319     -6.48855    0.37366
  1   320     -6.37333    0.27785
  1   321     -6.01554    0.01978



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41684
  1 Sn   -0.00000    0.00469   -2.44920
  2 Sn   -0.00000    0.01026    1.43124
  3 O    -2.38263   -0.00093   -0.70520
  4 O     2.38263   -0.00093   -0.70520
  5 O     0.00000   -0.00794    0.04106
  6 O     0.00000   -0.00348    0.36346
  7 Sn    0.00000   -0.00155    0.69228
  8 Sn   -0.00000    0.01632    0.16159
  9 O    -0.93922    0.08810    0.05011
 10 O     0.93922    0.08810    0.05011
 11 O     0.00000   -0.00348   -0.36786
 12 O    -0.00000    0.00783    0.35623
 13 Sn    0.00000   -0.49026    0.01485
 14 Sn    0.00000   -0.00687    0.12414
 15 O     0.04377    0.04356   -0.03366
 16 O    -0.04377    0.04356   -0.03366
 17 O    -0.00000    0.02830    1.10820
 18 O    -0.00000    0.00671   -0.09315
 19 Sn   -0.00000    0.00824   -0.03473
 20 Ir    0.00000   -0.15242   -3.87001
 21 O     0.12949   -0.08889    0.60738
 22 O    -0.12949   -0.08889    0.60738
 23 O    -0.00000    0.01696    0.11114
 24 O    -0.00000    0.00053    1.37990
 25 Sn    0.00000   -0.01569   -2.41086
 26 Sn    0.00000   -0.00184    1.38597
 27 O    -2.40498   -0.02182   -0.72264
 28 O     2.40498   -0.02182   -0.72264
 29 O     0.00000   -0.00221   -0.00294
 30 O     0.00000   -0.00230    0.41618
 31 Sn    0.00000   -0.01774    0.69774
 32 Sn    0.00000   -0.07030    0.11575
 33 O    -0.99644   -0.08854    0.04586
 34 O     0.99644   -0.08854    0.04586
 35 O     0.00000   -0.07301   -0.48807
 36 O     0.00000   -0.02736   -0.04898
 37 Sn   -0.00000    0.48153    0.00808
 38 Sn   -0.00000    0.07433    0.08746
 39 O     0.05307   -0.03072   -0.04507
 40 O    -0.05307   -0.03072   -0.04507
 41 O     0.00000   -0.01396   -0.12292
 42 O    -0.00000    0.00453   -0.05810
 43 Sn    0.00000   -0.02535   -0.04620
 44 Sn    0.00000   -0.07629   -0.15500
 45 O     0.13497    0.11898    0.67923
 46 O    -0.13497    0.11898    0.67923
 47 O     0.00000    0.00131    0.06102
 48 O     0.00000   -0.00261    1.41972
 49 Sn   -0.00000    0.01097   -2.41293
 50 Sn    0.00000   -0.00833    1.42471
 51 O    -2.40468    0.02280   -0.72162
 52 O     2.40468    0.02280   -0.72162
 53 O    -0.00000    0.00937    0.04919
 54 O    -0.00000    0.00558    0.36532
 55 Sn   -0.00000    0.01984    0.71745
 56 Sn   -0.00000    0.04113    0.12993
 57 O    -0.98371   -0.01636    0.07247
 58 O     0.98371   -0.01636    0.07247
 59 O    -0.00000    0.05103   -0.40801
 60 O    -0.00000    0.00558   -0.03972
 61 Sn   -0.00000    0.00974    0.08827
 62 Sn    0.00000   -0.07025    0.08968
 63 O     0.00495   -0.01108   -0.04124
 64 O    -0.00495   -0.01108   -0.04124
 65 O    -0.00000    0.00711   -0.13728
 66 O     0.00000   -0.01169   -0.06758
 67 Sn   -0.00000    0.02369    0.00577
 68 Sn   -0.00000    0.17751    0.18255
 69 O     0.04455   -0.03086    0.02838
 70 O    -0.04455   -0.03086    0.02838
 71 O     0.00000   -0.02520    0.04250
 72 N     0.00000   -0.01348    0.02562
 73 N    -0.00000    0.01282   -0.00257
 74 O    -0.00000    0.02317    0.02311

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.610239   25.852583    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.859141   26.783314    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.046627   25.544169    ( 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  17:07:39  -4.36   +inf  -453.082716    3      1      
iter:   2  17:09:58  -5.24  -4.25  -453.082726    2      1      
iter:   3  17:12:17  -5.34  -4.38  -453.083283    3      1      
iter:   4  17:14:35  -5.98  -4.61  -453.082852    3      1      
iter:   5  17:16:53  -6.30  -4.72  -453.082855    2      1      
iter:   6  17:19:12  -6.60  -5.00  -453.082840    2      1      
iter:   7  17:21:31  -6.71  -5.05  -453.082871    3      1      
iter:   8  17:23:49  -6.94  -5.11  -453.082862    2      1      
iter:   9  17:26:07  -7.52  -5.19  -453.082896    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886792, -59.281709, 0.172490) |e|*Ang

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

Kinetic:       +783.667380
Potential:     -743.425532
External:        +0.000000
XC:            -512.539535
Entropy (-ST):   -0.336322
Local:          +19.382953
--------------------------
Free energy:   -453.251057
Extrapolated:  -453.082896

Fermi level: -6.32205

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64467    0.21374
  0   319     -6.46530    0.17940
  0   320     -6.37110    0.13783
  0   321     -6.35251    0.12791

  1   318     -6.64467    0.42747
  1   319     -6.48844    0.37367
  1   320     -6.37321    0.27786
  1   321     -6.01541    0.01978



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41676
  1 Sn   -0.00000    0.00469   -2.44914
  2 Sn   -0.00000    0.01026    1.43129
  3 O    -2.38264   -0.00093   -0.70513
  4 O     2.38264   -0.00093   -0.70513
  5 O     0.00000   -0.00795    0.04111
  6 O     0.00000   -0.00348    0.36346
  7 Sn    0.00000   -0.00155    0.69225
  8 Sn   -0.00000    0.01631    0.16158
  9 O    -0.93921    0.08810    0.05009
 10 O     0.93921    0.08810    0.05009
 11 O     0.00000   -0.00349   -0.36787
 12 O    -0.00000    0.00783    0.35617
 13 Sn    0.00000   -0.49035    0.01484
 14 Sn    0.00000   -0.00686    0.12416
 15 O     0.04378    0.04355   -0.03368
 16 O    -0.04378    0.04355   -0.03368
 17 O    -0.00000    0.02840    1.10792
 18 O    -0.00000    0.00670   -0.09321
 19 Sn   -0.00000    0.00841   -0.03520
 20 Ir    0.00000   -0.15299   -3.87149
 21 O     0.12947   -0.08894    0.60706
 22 O    -0.12947   -0.08894    0.60706
 23 O    -0.00000    0.01709    0.11060
 24 O    -0.00000    0.00053    1.37982
 25 Sn    0.00000   -0.01569   -2.41080
 26 Sn    0.00000   -0.00184    1.38602
 27 O    -2.40499   -0.02182   -0.72257
 28 O     2.40499   -0.02182   -0.72257
 29 O     0.00000   -0.00221   -0.00290
 30 O     0.00000   -0.00230    0.41618
 31 Sn    0.00000   -0.01774    0.69770
 32 Sn    0.00000   -0.07029    0.11575
 33 O    -0.99642   -0.08854    0.04583
 34 O     0.99642   -0.08854    0.04583
 35 O     0.00000   -0.07300   -0.48807
 36 O     0.00000   -0.02736   -0.04897
 37 Sn   -0.00000    0.48156    0.00808
 38 Sn   -0.00000    0.07431    0.08744
 39 O     0.05306   -0.03069   -0.04509
 40 O    -0.05306   -0.03069   -0.04509
 41 O     0.00000   -0.01394   -0.12292
 42 O    -0.00000    0.00456   -0.05813
 43 Sn    0.00000   -0.02542   -0.04647
 44 Sn    0.00000   -0.07635   -0.15550
 45 O     0.13498    0.11912    0.67900
 46 O    -0.13498    0.11912    0.67900
 47 O     0.00000    0.00147    0.06066
 48 O     0.00000   -0.00262    1.41964
 49 Sn   -0.00000    0.01097   -2.41287
 50 Sn    0.00000   -0.00833    1.42476
 51 O    -2.40470    0.02280   -0.72155
 52 O     2.40470    0.02280   -0.72155
 53 O    -0.00000    0.00937    0.04924
 54 O    -0.00000    0.00558    0.36532
 55 Sn   -0.00000    0.01984    0.71744
 56 Sn   -0.00000    0.04112    0.12992
 57 O    -0.98370   -0.01637    0.07246
 58 O     0.98370   -0.01637    0.07246
 59 O    -0.00000    0.05102   -0.40800
 60 O    -0.00000    0.00557   -0.03971
 61 Sn   -0.00000    0.00974    0.08827
 62 Sn    0.00000   -0.07024    0.08962
 63 O     0.00496   -0.01109   -0.04128
 64 O    -0.00496   -0.01109   -0.04128
 65 O    -0.00000    0.00710   -0.13729
 66 O     0.00000   -0.01172   -0.06767
 67 Sn   -0.00000    0.02362    0.00548
 68 Sn   -0.00000    0.17740    0.18159
 69 O     0.04457   -0.03090    0.02822
 70 O    -0.04457   -0.03090    0.02822
 71 O     0.00000   -0.02539    0.04224
 72 N     0.00000   -0.02083    0.01006
 73 N    -0.00000    0.00924    0.01755
 74 O     0.00000   -0.01830    0.01647

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.612901   25.854650    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.859576   26.783882    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.049697   25.543611    ( 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  17:47:50  -4.43   +inf  -453.082520    3      1      
iter:   2  17:50:10  -5.31  -4.42  -453.082829    3      1      
iter:   3  17:52:29  -5.65  -4.57  -453.082355    3      1      
iter:   4  17:54:48  -5.85  -4.53  -453.082849    3      1      
iter:   5  17:57:08  -6.54  -4.86  -453.082715    2      1      
iter:   6  17:59:27  -6.77  -5.11  -453.082698    2      1      
iter:   7  18:01:46  -6.93  -5.18  -453.082711    3      1      
iter:   8  18:04:05  -7.26  -5.27  -453.082709    2      1      
iter:   9  18:06:24  -7.76  -5.39  -453.082708    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886797, -59.473887, 0.173432) |e|*Ang

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

Kinetic:       +783.647893
Potential:     -743.407422
External:        +0.000000
XC:            -512.537374
Entropy (-ST):   -0.336387
Local:          +19.382388
--------------------------
Free energy:   -453.250902
Extrapolated:  -453.082708

Fermi level: -6.32162

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64395    0.21371
  0   319     -6.46494    0.17942
  0   320     -6.37073    0.13786
  0   321     -6.35187    0.12779

  1   318     -6.64396    0.42743
  1   319     -6.48808    0.37372
  1   320     -6.37284    0.27793
  1   321     -6.01483    0.01976



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41653
  1 Sn   -0.00000    0.00469   -2.44929
  2 Sn   -0.00000    0.01026    1.43072
  3 O    -2.38287   -0.00093   -0.70534
  4 O     2.38287   -0.00093   -0.70534
  5 O     0.00000   -0.00795    0.04120
  6 O     0.00000   -0.00348    0.36355
  7 Sn    0.00000   -0.00155    0.69215
  8 Sn   -0.00000    0.01632    0.16155
  9 O    -0.93920    0.08810    0.05014
 10 O     0.93920    0.08810    0.05014
 11 O     0.00000   -0.00349   -0.36778
 12 O    -0.00000    0.00782    0.35629
 13 Sn    0.00000   -0.49030    0.01471
 14 Sn    0.00000   -0.00684    0.12402
 15 O     0.04376    0.04355   -0.03364
 16 O    -0.04376    0.04355   -0.03364
 17 O    -0.00000    0.02856    1.10775
 18 O    -0.00000    0.00669   -0.09328
 19 Sn   -0.00000    0.00840   -0.03429
 20 Ir    0.00000   -0.15362   -3.86952
 21 O     0.12951   -0.08910    0.60758
 22 O    -0.12951   -0.08910    0.60758
 23 O    -0.00000    0.01703    0.11137
 24 O    -0.00000    0.00053    1.37959
 25 Sn    0.00000   -0.01569   -2.41096
 26 Sn    0.00000   -0.00184    1.38546
 27 O    -2.40523   -0.02182   -0.72277
 28 O     2.40523   -0.02182   -0.72277
 29 O     0.00000   -0.00221   -0.00281
 30 O     0.00000   -0.00230    0.41627
 31 Sn    0.00000   -0.01774    0.69761
 32 Sn    0.00000   -0.07030    0.11571
 33 O    -0.99641   -0.08854    0.04588
 34 O     0.99641   -0.08854    0.04588
 35 O     0.00000   -0.07300   -0.48799
 36 O     0.00000   -0.02737   -0.04889
 37 Sn   -0.00000    0.48152    0.00797
 38 Sn   -0.00000    0.07431    0.08733
 39 O     0.05304   -0.03070   -0.04504
 40 O    -0.05304   -0.03070   -0.04504
 41 O     0.00000   -0.01389   -0.12289
 42 O    -0.00000    0.00454   -0.05815
 43 Sn    0.00000   -0.02531   -0.04589
 44 Sn    0.00000   -0.07641   -0.15447
 45 O     0.13510    0.11924    0.67931
 46 O    -0.13510    0.11924    0.67931
 47 O     0.00000    0.00144    0.06121
 48 O     0.00000   -0.00262    1.41940
 49 Sn   -0.00000    0.01097   -2.41303
 50 Sn    0.00000   -0.00833    1.42420
 51 O    -2.40493    0.02280   -0.72175
 52 O     2.40493    0.02280   -0.72175
 53 O    -0.00000    0.00937    0.04933
 54 O    -0.00000    0.00558    0.36542
 55 Sn   -0.00000    0.01983    0.71732
 56 Sn   -0.00000    0.04113    0.12988
 57 O    -0.98369   -0.01636    0.07250
 58 O     0.98369   -0.01636    0.07250
 59 O    -0.00000    0.05103   -0.40792
 60 O    -0.00000    0.00559   -0.03963
 61 Sn   -0.00000    0.00973    0.08817
 62 Sn    0.00000   -0.07026    0.08951
 63 O     0.00495   -0.01108   -0.04122
 64 O    -0.00495   -0.01108   -0.04122
 65 O    -0.00000    0.00708   -0.13726
 66 O     0.00000   -0.01170   -0.06761
 67 Sn   -0.00000    0.02353    0.00594
 68 Sn   -0.00000    0.17742    0.18285
 69 O     0.04452   -0.03084    0.02849
 70 O    -0.04452   -0.03084    0.02849
 71 O     0.00000   -0.02523    0.04303
 72 N     0.00000   -0.04724    0.02512
 73 N    -0.00000    0.01399    0.00759
 74 O     0.00000   -0.04051    0.01903

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.614923   25.857142    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.860138   26.784871    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.052678   25.542448    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:27:48  -4.43   +inf  -453.084002    2      1      
iter:   2  18:30:08  -5.29  -4.05  -453.081257    3      1      
iter:   3  18:32:28  -5.84  -4.10  -453.082468    3      1      
iter:   4  18:34:47  -5.82  -4.56  -453.082646    3      1      
iter:   5  18:37:05  -6.38  -4.81  -453.082698    2      1      
iter:   6  18:39:25  -6.62  -4.92  -453.082553    2      1      
iter:   7  18:41:45  -6.88  -5.12  -453.082554    3      1      
iter:   8  18:44:05  -7.33  -5.14  -453.082535    2      1      
iter:   9  18:46:24  -7.95  -5.31  -453.082544    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886796, -59.656597, 0.173888) |e|*Ang

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

Kinetic:       +783.669890
Potential:     -743.426189
External:        +0.000000
XC:            -512.540305
Entropy (-ST):   -0.336408
Local:          +19.382264
--------------------------
Free energy:   -453.250748
Extrapolated:  -453.082544

Fermi level: -6.32116

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64353    0.21371
  0   319     -6.46447    0.17942
  0   320     -6.37027    0.13786
  0   321     -6.35151    0.12784

  1   318     -6.64353    0.42743
  1   319     -6.48761    0.37371
  1   320     -6.37237    0.27791
  1   321     -6.01448    0.01978



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41649
  1 Sn   -0.00000    0.00469   -2.44932
  2 Sn   -0.00000    0.01026    1.43086
  3 O    -2.38280   -0.00093   -0.70522
  4 O     2.38280   -0.00093   -0.70522
  5 O     0.00000   -0.00795    0.04133
  6 O     0.00000   -0.00348    0.36364
  7 Sn    0.00000   -0.00154    0.69213
  8 Sn   -0.00000    0.01631    0.16151
  9 O    -0.93916    0.08809    0.05017
 10 O     0.93916    0.08809    0.05017
 11 O     0.00000   -0.00349   -0.36773
 12 O    -0.00000    0.00781    0.35622
 13 Sn    0.00000   -0.49037    0.01473
 14 Sn    0.00000   -0.00683    0.12401
 15 O     0.04380    0.04352   -0.03366
 16 O    -0.04380    0.04352   -0.03366
 17 O    -0.00000    0.02873    1.10742
 18 O    -0.00000    0.00668   -0.09336
 19 Sn   -0.00000    0.00846   -0.03435
 20 Ir    0.00000   -0.15438   -3.87020
 21 O     0.12948   -0.08899    0.60739
 22 O    -0.12948   -0.08899    0.60739
 23 O    -0.00000    0.01723    0.11107
 24 O    -0.00000    0.00052    1.37955
 25 Sn    0.00000   -0.01570   -2.41098
 26 Sn    0.00000   -0.00184    1.38559
 27 O    -2.40515   -0.02182   -0.72265
 28 O     2.40515   -0.02182   -0.72265
 29 O     0.00000   -0.00221   -0.00268
 30 O     0.00000   -0.00230    0.41635
 31 Sn    0.00000   -0.01774    0.69758
 32 Sn    0.00000   -0.07029    0.11571
 33 O    -0.99638   -0.08853    0.04592
 34 O     0.99638   -0.08853    0.04592
 35 O     0.00000   -0.07299   -0.48795
 36 O     0.00000   -0.02736   -0.04890
 37 Sn   -0.00000    0.48155    0.00800
 38 Sn   -0.00000    0.07431    0.08736
 39 O     0.05306   -0.03067   -0.04508
 40 O    -0.05306   -0.03067   -0.04508
 41 O     0.00000   -0.01386   -0.12294
 42 O    -0.00000    0.00454   -0.05806
 43 Sn    0.00000   -0.02533   -0.04589
 44 Sn    0.00000   -0.07643   -0.15430
 45 O     0.13507    0.11929    0.67950
 46 O    -0.13507    0.11929    0.67950
 47 O     0.00000    0.00145    0.06115
 48 O     0.00000   -0.00261    1.41937
 49 Sn   -0.00000    0.01097   -2.41306
 50 Sn    0.00000   -0.00832    1.42433
 51 O    -2.40486    0.02280   -0.72163
 52 O     2.40486    0.02280   -0.72163
 53 O    -0.00000    0.00937    0.04946
 54 O    -0.00000    0.00558    0.36550
 55 Sn   -0.00000    0.01983    0.71730
 56 Sn   -0.00000    0.04112    0.12987
 57 O    -0.98366   -0.01636    0.07254
 58 O     0.98366   -0.01636    0.07254
 59 O    -0.00000    0.05102   -0.40786
 60 O    -0.00000    0.00558   -0.03964
 61 Sn   -0.00000    0.00973    0.08823
 62 Sn    0.00000   -0.07028    0.08953
 63 O     0.00497   -0.01108   -0.04120
 64 O    -0.00497   -0.01108   -0.04120
 65 O    -0.00000    0.00705   -0.13729
 66 O     0.00000   -0.01170   -0.06757
 67 Sn   -0.00000    0.02349    0.00586
 68 Sn   -0.00000    0.17719    0.18220
 69 O     0.04451   -0.03089    0.02855
 70 O    -0.04451   -0.03089    0.02855
 71 O     0.00000   -0.02531    0.04298
 72 N     0.00000   -0.03108    0.02581
 73 N     0.00000   -0.01039    0.01561
 74 O     0.00000   -0.04746    0.03193

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.615999   25.859996    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.862241   26.785862    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.055230   25.540046    ( 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  19:10:01  -4.25   +inf  -453.085350    3      1      
iter:   2  19:12:19  -5.02  -3.74  -453.080297    3      1      
iter:   3  19:14:37  -5.55  -3.81  -453.082296    3      1      
iter:   4  19:16:56  -5.40  -4.19  -453.082477    3      1      
iter:   5  19:19:15  -5.81  -4.45  -453.082751    3      1      
iter:   6  19:21:34  -6.06  -4.51  -453.082306    3      1      
iter:   7  19:23:53  -6.05  -4.72  -453.082241    3      1      
iter:   8  19:26:13  -6.64  -4.75  -453.082298    2      1      
iter:   9  19:28:31  -7.19  -4.89  -453.082298    2      1      
iter:  10  19:30:49  -7.31  -4.98  -453.082384    2      1      
iter:  11  19:33:09  -7.51  -5.16  -453.082369    1      1      

Converged after 11 iterations.

Dipole moment: (-61.886853, -59.801568, 0.173717) |e|*Ang

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

Kinetic:       +783.795747
Potential:     -743.528366
External:        +0.000000
XC:            -512.563930
Entropy (-ST):   -0.336285
Local:          +19.382322
--------------------------
Free energy:   -453.250512
Extrapolated:  -453.082369

Fermi level: -6.32134

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64404    0.21374
  0   319     -6.46461    0.17940
  0   320     -6.37036    0.13781
  0   321     -6.35171    0.12786

  1   318     -6.64406    0.42749
  1   319     -6.48775    0.37368
  1   320     -6.37247    0.27783
  1   321     -6.01462    0.01977



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41665
  1 Sn   -0.00000    0.00468   -2.44976
  2 Sn   -0.00000    0.01026    1.42947
  3 O    -2.38329   -0.00093   -0.70618
  4 O     2.38329   -0.00093   -0.70618
  5 O     0.00000   -0.00794    0.04088
  6 O     0.00000   -0.00348    0.36344
  7 Sn    0.00000   -0.00152    0.69204
  8 Sn   -0.00000    0.01630    0.16134
  9 O    -0.93920    0.08808    0.05004
 10 O     0.93920    0.08808    0.05004
 11 O     0.00000   -0.00349   -0.36784
 12 O    -0.00000    0.00779    0.35630
 13 Sn    0.00000   -0.49007    0.01480
 14 Sn    0.00000   -0.00684    0.12424
 15 O     0.04379    0.04360   -0.03373
 16 O    -0.04379    0.04360   -0.03373
 17 O    -0.00000    0.02922    1.10743
 18 O    -0.00000    0.00669   -0.09289
 19 Sn   -0.00000    0.00845   -0.03224
 20 Ir    0.00000   -0.15702   -3.86680
 21 O     0.12955   -0.08905    0.60896
 22 O    -0.12955   -0.08905    0.60896
 23 O    -0.00000    0.01759    0.11181
 24 O    -0.00000    0.00053    1.37972
 25 Sn    0.00000   -0.01569   -2.41143
 26 Sn    0.00000   -0.00185    1.38421
 27 O    -2.40564   -0.02182   -0.72361
 28 O     2.40564   -0.02182   -0.72361
 29 O     0.00000   -0.00221   -0.00315
 30 O     0.00000   -0.00229    0.41617
 31 Sn    0.00000   -0.01777    0.69748
 32 Sn    0.00000   -0.07035    0.11553
 33 O    -0.99642   -0.08852    0.04579
 34 O     0.99642   -0.08852    0.04579
 35 O     0.00000   -0.07299   -0.48807
 36 O     0.00000   -0.02737   -0.04904
 37 Sn   -0.00000    0.48121    0.00800
 38 Sn   -0.00000    0.07434    0.08752
 39 O     0.05298   -0.03070   -0.04515
 40 O    -0.05298   -0.03070   -0.04515
 41 O     0.00000   -0.01379   -0.12308
 42 O    -0.00000    0.00446   -0.05776
 43 Sn    0.00000   -0.02536   -0.04424
 44 Sn    0.00000   -0.07662   -0.15104
 45 O     0.13546    0.11975    0.68128
 46 O    -0.13546    0.11975    0.68128
 47 O     0.00000    0.00086    0.06194
 48 O     0.00000   -0.00261    1.41954
 49 Sn   -0.00000    0.01097   -2.41352
 50 Sn    0.00000   -0.00832    1.42295
 51 O    -2.40534    0.02280   -0.72260
 52 O     2.40534    0.02280   -0.72260
 53 O    -0.00000    0.00937    0.04898
 54 O    -0.00000    0.00557    0.36532
 55 Sn   -0.00000    0.01983    0.71710
 56 Sn   -0.00000    0.04118    0.12968
 57 O    -0.98370   -0.01637    0.07240
 58 O     0.98370   -0.01637    0.07240
 59 O    -0.00000    0.05102   -0.40797
 60 O    -0.00000    0.00559   -0.03978
 61 Sn   -0.00000    0.00974    0.08844
 62 Sn    0.00000   -0.07031    0.08968
 63 O     0.00496   -0.01111   -0.04129
 64 O    -0.00496   -0.01111   -0.04129
 65 O    -0.00000    0.00703   -0.13742
 66 O     0.00000   -0.01162   -0.06748
 67 Sn   -0.00000    0.02357    0.00721
 68 Sn   -0.00000    0.17750    0.18489
 69 O     0.04412   -0.03095    0.02957
 70 O    -0.04412   -0.03095    0.02957
 71 O     0.00000   -0.02495    0.04326
 72 N    -0.00000    0.06342   -0.06837
 73 N     0.00000   -0.09390    0.12655
 74 O     0.00000   -0.02073    0.03721

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.618088   25.862602    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.859982   26.787874    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.058993   25.539814    ( 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  19:54:32  -4.11   +inf  -453.081761    3      1      
iter:   2  19:56:52  -4.89  -3.85  -453.084949    3      1      
iter:   3  19:59:10  -5.34  -3.90  -453.082735    3      1      
iter:   4  20:01:31  -5.18  -4.25  -453.082227    3      1      
iter:   5  20:03:50  -5.99  -4.49  -453.082646    3      1      
iter:   6  20:06:09  -5.94  -4.63  -453.082630    3      1      
iter:   7  20:08:28  -6.21  -4.75  -453.082508    3      1      
iter:   8  20:10:48  -6.50  -4.84  -453.082449    3      1      
iter:   9  20:13:08  -7.03  -5.00  -453.082467    2      1      
iter:  10  20:15:27  -7.46  -5.08  -453.082445    2      1      

Converged after 10 iterations.

Dipole moment: (-61.886808, -60.038390, 0.174708) |e|*Ang

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

Kinetic:       +783.619332
Potential:     -743.381594
External:        +0.000000
XC:            -512.534138
Entropy (-ST):   -0.336516
Local:          +19.382213
--------------------------
Free energy:   -453.250702
Extrapolated:  -453.082445

Fermi level: -6.32089

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64302    0.21369
  0   319     -6.46429    0.17945
  0   320     -6.37003    0.13787
  0   321     -6.35111    0.12777

  1   318     -6.64302    0.42739
  1   319     -6.48742    0.37375
  1   320     -6.37213    0.27794
  1   321     -6.01420    0.01977



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41633
  1 Sn   -0.00000    0.00469   -2.44976
  2 Sn   -0.00000    0.01026    1.43009
  3 O    -2.38280   -0.00094   -0.70531
  4 O     2.38280   -0.00094   -0.70531
  5 O     0.00000   -0.00795    0.04131
  6 O     0.00000   -0.00348    0.36355
  7 Sn    0.00000   -0.00154    0.69202
  8 Sn   -0.00000    0.01632    0.16160
  9 O    -0.93920    0.08811    0.05000
 10 O     0.93920    0.08811    0.05000
 11 O     0.00000   -0.00351   -0.36788
 12 O    -0.00000    0.00777    0.35622
 13 Sn    0.00000   -0.49018    0.01453
 14 Sn    0.00000   -0.00677    0.12369
 15 O     0.04382    0.04357   -0.03378
 16 O    -0.04382    0.04357   -0.03378
 17 O    -0.00000    0.02921    1.10688
 18 O    -0.00000    0.00665   -0.09407
 19 Sn   -0.00000    0.00843   -0.03049
 20 Ir    0.00000   -0.15635   -3.86342
 21 O     0.12906   -0.08877    0.60856
 22 O    -0.12906   -0.08877    0.60856
 23 O    -0.00000    0.01715    0.11253
 24 O    -0.00000    0.00053    1.37938
 25 Sn    0.00000   -0.01569   -2.41142
 26 Sn    0.00000   -0.00184    1.38481
 27 O    -2.40516   -0.02182   -0.72274
 28 O     2.40516   -0.02182   -0.72274
 29 O     0.00000   -0.00221   -0.00269
 30 O     0.00000   -0.00230    0.41627
 31 Sn    0.00000   -0.01774    0.69750
 32 Sn    0.00000   -0.07032    0.11574
 33 O    -0.99642   -0.08856    0.04575
 34 O     0.99642   -0.08856    0.04575
 35 O     0.00000   -0.07302   -0.48813
 36 O     0.00000   -0.02738   -0.04903
 37 Sn   -0.00000    0.48141    0.00791
 38 Sn   -0.00000    0.07426    0.08714
 39 O     0.05306   -0.03073   -0.04519
 40 O    -0.05306   -0.03073   -0.04519
 41 O     0.00000   -0.01385   -0.12323
 42 O    -0.00000    0.00451   -0.05890
 43 Sn    0.00000   -0.02521   -0.04345
 44 Sn    0.00000   -0.07635   -0.15107
 45 O     0.13500    0.11898    0.68009
 46 O    -0.13500    0.11898    0.68009
 47 O     0.00000    0.00116    0.06205
 48 O     0.00000   -0.00263    1.41919
 49 Sn   -0.00000    0.01097   -2.41350
 50 Sn    0.00000   -0.00833    1.42356
 51 O    -2.40486    0.02280   -0.72173
 52 O     2.40486    0.02280   -0.72173
 53 O    -0.00000    0.00937    0.04945
 54 O    -0.00000    0.00558    0.36543
 55 Sn   -0.00000    0.01983    0.71716
 56 Sn   -0.00000    0.04114    0.12991
 57 O    -0.98368   -0.01636    0.07236
 58 O     0.98368   -0.01636    0.07236
 59 O    -0.00000    0.05106   -0.40802
 60 O    -0.00000    0.00562   -0.03973
 61 Sn   -0.00000    0.00970    0.08801
 62 Sn    0.00000   -0.07029    0.08928
 63 O     0.00497   -0.01105   -0.04137
 64 O    -0.00497   -0.01105   -0.04137
 65 O    -0.00000    0.00709   -0.13762
 66 O     0.00000   -0.01162   -0.06840
 67 Sn   -0.00000    0.02338    0.00772
 68 Sn   -0.00000    0.17767    0.18763
 69 O     0.04437   -0.03081    0.02870
 70 O    -0.04437   -0.03081    0.02870
 71 O     0.00000   -0.02479    0.04430
 72 N     0.00000   -0.00394    0.09147
 73 N    -0.00000    0.04087    0.00038
 74 O     0.00000   -0.02122    0.03128

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.619732   25.866652    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.859202   26.789922    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.063055   25.538762    ( 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  20:39:06  -4.13   +inf  -453.085958    3      1      
iter:   2  20:41:25  -4.93  -3.81  -453.080617    4      1      
iter:   3  20:43:44  -5.43  -3.86  -453.082745    3      1      
iter:   4  20:46:04  -5.35  -4.49  -453.082609    2      1      
iter:   5  20:48:23  -6.06  -4.58  -453.082889    3      1      
iter:   6  20:50:42  -6.30  -4.73  -453.082577    2      1      
iter:   7  20:53:00  -6.57  -4.91  -453.082578    2      1      
iter:   8  20:55:19  -6.98  -4.97  -453.082656    3      1      
iter:   9  20:57:38  -7.72  -5.30  -453.082661    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886802, -60.278323, 0.175065) |e|*Ang

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

Kinetic:       +783.686840
Potential:     -743.438070
External:        +0.000000
XC:            -512.545607
Entropy (-ST):   -0.336474
Local:          +19.382413
--------------------------
Free energy:   -453.250898
Extrapolated:  -453.082661

Fermi level: -6.32018

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64259    0.21372
  0   319     -6.46347    0.17941
  0   320     -6.36925    0.13784
  0   321     -6.35060    0.12788

  1   318     -6.64259    0.42744
  1   319     -6.48661    0.37369
  1   320     -6.37136    0.27787
  1   321     -6.01370    0.01981



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41651
  1 Sn   -0.00000    0.00469   -2.44933
  2 Sn   -0.00000    0.01026    1.43094
  3 O    -2.38278   -0.00093   -0.70528
  4 O     2.38278   -0.00093   -0.70528
  5 O     0.00000   -0.00795    0.04133
  6 O     0.00000   -0.00348    0.36366
  7 Sn    0.00000   -0.00153    0.69213
  8 Sn   -0.00000    0.01630    0.16144
  9 O    -0.93917    0.08809    0.05021
 10 O     0.93917    0.08809    0.05021
 11 O     0.00000   -0.00350   -0.36758
 12 O    -0.00000    0.00779    0.35636
 13 Sn    0.00000   -0.49045    0.01460
 14 Sn    0.00000   -0.00681    0.12395
 15 O     0.04382    0.04353   -0.03349
 16 O    -0.04382    0.04353   -0.03349
 17 O    -0.00000    0.02922    1.10682
 18 O    -0.00000    0.00667   -0.09319
 19 Sn   -0.00000    0.00847   -0.03350
 20 Ir    0.00000   -0.15614   -3.87166
 21 O     0.12919   -0.08883    0.60797
 22 O    -0.12919   -0.08883    0.60797
 23 O    -0.00000    0.01757    0.11073
 24 O    -0.00000    0.00052    1.37956
 25 Sn    0.00000   -0.01570   -2.41099
 26 Sn    0.00000   -0.00185    1.38567
 27 O    -2.40514   -0.02182   -0.72271
 28 O     2.40514   -0.02182   -0.72271
 29 O     0.00000   -0.00220   -0.00267
 30 O     0.00000   -0.00230    0.41637
 31 Sn    0.00000   -0.01775    0.69758
 32 Sn    0.00000   -0.07030    0.11568
 33 O    -0.99640   -0.08853    0.04595
 34 O     0.99640   -0.08853    0.04595
 35 O     0.00000   -0.07299   -0.48781
 36 O     0.00000   -0.02738   -0.04874
 37 Sn   -0.00000    0.48155    0.00791
 38 Sn   -0.00000    0.07430    0.08734
 39 O     0.05304   -0.03067   -0.04493
 40 O    -0.05304   -0.03067   -0.04493
 41 O     0.00000   -0.01386   -0.12282
 42 O    -0.00000    0.00443   -0.05790
 43 Sn    0.00000   -0.02541   -0.04520
 44 Sn    0.00000   -0.07627   -0.15316
 45 O     0.13505    0.11913    0.68036
 46 O    -0.13505    0.11913    0.68036
 47 O     0.00000    0.00137    0.06125
 48 O     0.00000   -0.00261    1.41937
 49 Sn   -0.00000    0.01097   -2.41307
 50 Sn    0.00000   -0.00832    1.42440
 51 O    -2.40484    0.02280   -0.72169
 52 O     2.40484    0.02280   -0.72169
 53 O    -0.00000    0.00937    0.04947
 54 O    -0.00000    0.00558    0.36552
 55 Sn   -0.00000    0.01982    0.71729
 56 Sn   -0.00000    0.04113    0.12984
 57 O    -0.98367   -0.01636    0.07259
 58 O     0.98367   -0.01636    0.07259
 59 O    -0.00000    0.05103   -0.40772
 60 O    -0.00000    0.00561   -0.03947
 61 Sn   -0.00000    0.00971    0.08822
 62 Sn    0.00000   -0.07030    0.08954
 63 O     0.00495   -0.01107   -0.04106
 64 O    -0.00495   -0.01107   -0.04106
 65 O    -0.00000    0.00711   -0.13717
 66 O     0.00000   -0.01157   -0.06722
 67 Sn   -0.00000    0.02355    0.00639
 68 Sn   -0.00000    0.17680    0.18302
 69 O     0.04439   -0.03074    0.02907
 70 O    -0.04439   -0.03074    0.02907
 71 O     0.00000   -0.02519    0.04320
 72 N    -0.00000    0.02028    0.07913
 73 N    -0.00000    0.02662    0.00836
 74 O     0.00000   -0.03157    0.01352

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.621439   25.871695    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.858254   26.792131    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.067317   25.537425    ( 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  21:21:19  -4.02   +inf  -453.085119    2      1      
iter:   2  21:23:39  -4.86  -3.85  -453.081161    3      1      
iter:   3  21:25:58  -5.40  -3.91  -453.082832    3      1      
iter:   4  21:28:18  -5.22  -4.31  -453.083090    3      1      
iter:   5  21:30:38  -5.88  -4.54  -453.083163    2      1      
iter:   6  21:32:56  -6.02  -4.64  -453.082791    2      1      
iter:   7  21:35:15  -6.24  -4.82  -453.082877    3      1      
iter:   8  21:37:35  -6.81  -4.84  -453.082846    2      1      
iter:   9  21:39:53  -7.50  -5.07  -453.082860    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886785, -60.520178, 0.175678) |e|*Ang

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

Kinetic:       +783.777368
Potential:     -743.509757
External:        +0.000000
XC:            -512.564792
Entropy (-ST):   -0.336534
Local:          +19.382588
--------------------------
Free energy:   -453.251127
Extrapolated:  -453.082860

Fermi level: -6.31963

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64198    0.21371
  0   319     -6.46291    0.17941
  0   320     -6.36870    0.13784
  0   321     -6.35008    0.12790

  1   318     -6.64197    0.42742
  1   319     -6.48605    0.37369
  1   320     -6.37080    0.27787
  1   321     -6.01326    0.01983



Forces in eV/Ang:
  0 O    -0.00000    0.00214    1.41642
  1 Sn   -0.00000    0.00471   -2.44915
  2 Sn   -0.00000    0.01027    1.43110
  3 O    -2.38283   -0.00092   -0.70523
  4 O     2.38283   -0.00092   -0.70523
  5 O     0.00000   -0.00795    0.04133
  6 O     0.00000   -0.00348    0.36370
  7 Sn    0.00000   -0.00154    0.69205
  8 Sn   -0.00000    0.01630    0.16136
  9 O    -0.93914    0.08807    0.05022
 10 O     0.93914    0.08807    0.05022
 11 O     0.00000   -0.00350   -0.36761
 12 O    -0.00000    0.00777    0.35622
 13 Sn    0.00000   -0.49058    0.01455
 14 Sn    0.00000   -0.00677    0.12406
 15 O     0.04381    0.04346   -0.03352
 16 O    -0.04381    0.04346   -0.03352
 17 O    -0.00000    0.02935    1.10654
 18 O    -0.00000    0.00661   -0.09312
 19 Sn   -0.00000    0.00867   -0.03495
 20 Ir    0.00000   -0.15674   -3.87515
 21 O     0.12930   -0.08883    0.60692
 22 O    -0.12930   -0.08883    0.60692
 23 O    -0.00000    0.01795    0.10984
 24 O    -0.00000    0.00051    1.37948
 25 Sn    0.00000   -0.01571   -2.41081
 26 Sn    0.00000   -0.00186    1.38582
 27 O    -2.40519   -0.02183   -0.72267
 28 O     2.40519   -0.02183   -0.72267
 29 O     0.00000   -0.00221   -0.00264
 30 O     0.00000   -0.00230    0.41641
 31 Sn    0.00000   -0.01774    0.69751
 32 Sn    0.00000   -0.07028    0.11563
 33 O    -0.99636   -0.08851    0.04596
 34 O     0.99636   -0.08851    0.04596
 35 O     0.00000   -0.07298   -0.48782
 36 O     0.00000   -0.02734   -0.04876
 37 Sn   -0.00000    0.48162    0.00797
 38 Sn   -0.00000    0.07427    0.08742
 39 O     0.05303   -0.03061   -0.04495
 40 O    -0.05303   -0.03061   -0.04495
 41 O     0.00000   -0.01378   -0.12269
 42 O    -0.00000    0.00454   -0.05761
 43 Sn    0.00000   -0.02541   -0.04624
 44 Sn    0.00000   -0.07620   -0.15485
 45 O     0.13501    0.11932    0.67981
 46 O    -0.13501    0.11932    0.67981
 47 O     0.00000    0.00159    0.06058
 48 O     0.00000   -0.00261    1.41929
 49 Sn   -0.00000    0.01097   -2.41289
 50 Sn    0.00000   -0.00832    1.42455
 51 O    -2.40490    0.02280   -0.72163
 52 O     2.40490    0.02280   -0.72163
 53 O    -0.00000    0.00938    0.04951
 54 O    -0.00000    0.00558    0.36556
 55 Sn   -0.00000    0.01982    0.71725
 56 Sn   -0.00000    0.04111    0.12979
 57 O    -0.98365   -0.01636    0.07261
 58 O     0.98365   -0.01636    0.07261
 59 O    -0.00000    0.05102   -0.40772
 60 O    -0.00000    0.00558   -0.03947
 61 Sn   -0.00000    0.00971    0.08825
 62 Sn    0.00000   -0.07031    0.08961
 63 O     0.00497   -0.01106   -0.04101
 64 O    -0.00497   -0.01106   -0.04101
 65 O    -0.00000    0.00703   -0.13700
 66 O     0.00000   -0.01166   -0.06701
 67 Sn   -0.00000    0.02341    0.00535
 68 Sn   -0.00000    0.17637    0.18024
 69 O     0.04453   -0.03089    0.02860
 70 O    -0.04453   -0.03089    0.02860
 71 O     0.00000   -0.02560    0.04248
 72 N    -0.00000    0.05617    0.03963
 73 N    -0.00000    0.01969    0.03479
 74 O     0.00000   -0.04991   -0.00350

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.623524   25.876507    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.857160   26.794778    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.071549   25.535882    ( 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  22:05:52  -4.00   +inf  -453.084316    3      1      
iter:   2  22:08:11  -4.88  -4.07  -453.082139    3      1      
iter:   3  22:10:30  -5.42  -4.13  -453.083266    3      1      
iter:   4  22:12:50  -5.18  -4.44  -453.082970    3      1      
iter:   5  22:15:10  -6.18  -4.73  -453.083015    2      1      
iter:   6  22:17:29  -6.34  -4.86  -453.082937    2      1      
iter:   7  22:19:49  -6.51  -4.97  -453.082954    2      1      
iter:   8  22:22:08  -6.90  -5.17  -453.082950    2      1      
iter:   9  22:24:27  -7.41  -5.38  -453.082966    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886796, -60.751430, 0.176206) |e|*Ang

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

Kinetic:       +783.718648
Potential:     -743.460418
External:        +0.000000
XC:            -512.554771
Entropy (-ST):   -0.336530
Local:          +19.381840
--------------------------
Free energy:   -453.251231
Extrapolated:  -453.082966

Fermi level: -6.31916

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64169    0.21373
  0   319     -6.46242    0.17940
  0   320     -6.36816    0.13780
  0   321     -6.34973    0.12797

  1   318     -6.64167    0.42745
  1   319     -6.48556    0.37368
  1   320     -6.37026    0.27780
  1   321     -6.01294    0.01986



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41660
  1 Sn   -0.00000    0.00471   -2.44927
  2 Sn   -0.00000    0.01027    1.43118
  3 O    -2.38260   -0.00093   -0.70509
  4 O     2.38260   -0.00093   -0.70509
  5 O     0.00000   -0.00795    0.04122
  6 O     0.00000   -0.00348    0.36357
  7 Sn    0.00000   -0.00153    0.69220
  8 Sn   -0.00000    0.01630    0.16156
  9 O    -0.93918    0.08809    0.05012
 10 O     0.93918    0.08809    0.05012
 11 O     0.00000   -0.00350   -0.36782
 12 O    -0.00000    0.00776    0.35614
 13 Sn    0.00000   -0.49039    0.01468
 14 Sn    0.00000   -0.00678    0.12406
 15 O     0.04384    0.04354   -0.03363
 16 O    -0.04384    0.04354   -0.03363
 17 O    -0.00000    0.02967    1.10654
 18 O    -0.00000    0.00663   -0.09355
 19 Sn   -0.00000    0.00867   -0.03270
 20 Ir    0.00000   -0.15853   -3.87133
 21 O     0.12893   -0.08862    0.60757
 22 O    -0.12893   -0.08862    0.60757
 23 O    -0.00000    0.01792    0.11089
 24 O    -0.00000    0.00051    1.37962
 25 Sn    0.00000   -0.01571   -2.41093
 26 Sn    0.00000   -0.00186    1.38589
 27 O    -2.40496   -0.02183   -0.72253
 28 O     2.40496   -0.02183   -0.72253
 29 O     0.00000   -0.00221   -0.00275
 30 O     0.00000   -0.00230    0.41629
 31 Sn    0.00000   -0.01774    0.69766
 32 Sn    0.00000   -0.07030    0.11577
 33 O    -0.99640   -0.08853    0.04586
 34 O     0.99640   -0.08853    0.04586
 35 O     0.00000   -0.07300   -0.48805
 36 O     0.00000   -0.02736   -0.04897
 37 Sn   -0.00000    0.48144    0.00801
 38 Sn   -0.00000    0.07428    0.08739
 39 O     0.05303   -0.03066   -0.04507
 40 O    -0.05303   -0.03066   -0.04507
 41 O     0.00000   -0.01385   -0.12288
 42 O    -0.00000    0.00449   -0.05822
 43 Sn    0.00000   -0.02535   -0.04503
 44 Sn    0.00000   -0.07622   -0.15317
 45 O     0.13497    0.11908    0.68001
 46 O    -0.13497    0.11908    0.68001
 47 O     0.00000    0.00148    0.06121
 48 O     0.00000   -0.00261    1.41942
 49 Sn   -0.00000    0.01096   -2.41302
 50 Sn    0.00000   -0.00831    1.42461
 51 O    -2.40467    0.02280   -0.72150
 52 O     2.40467    0.02280   -0.72150
 53 O    -0.00000    0.00937    0.04941
 54 O    -0.00000    0.00558    0.36543
 55 Sn   -0.00000    0.01982    0.71735
 56 Sn   -0.00000    0.04113    0.12993
 57 O    -0.98368   -0.01636    0.07249
 58 O     0.98368   -0.01636    0.07249
 59 O    -0.00000    0.05105   -0.40794
 60 O    -0.00000    0.00559   -0.03970
 61 Sn   -0.00000    0.00971    0.08830
 62 Sn    0.00000   -0.07031    0.08953
 63 O     0.00498   -0.01108   -0.04121
 64 O    -0.00498   -0.01108   -0.04121
 65 O    -0.00000    0.00713   -0.13723
 66 O     0.00000   -0.01162   -0.06770
 67 Sn   -0.00000    0.02334    0.00648
 68 Sn   -0.00000    0.17666    0.18319
 69 O     0.04440   -0.03077    0.02864
 70 O    -0.04440   -0.03077    0.02864
 71 O     0.00000   -0.02527    0.04344
 72 N    -0.00000    0.03123    0.06556
 73 N    -0.00000    0.03593   -0.01526
 74 O     0.00000   -0.07419    0.00663

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.623856   25.879202    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.856860   26.795738    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.072506   25.534679    ( 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  22:48:13  -4.68   +inf  -453.083835    3      1      
iter:   2  22:50:32  -5.52  -4.14  -453.082195    3      1      
iter:   3  22:52:51  -6.00  -4.20  -453.083057    3      1      
iter:   4  22:55:11  -5.78  -4.51  -453.083150    3      1      
iter:   5  22:57:31  -6.57  -4.75  -453.083067    2      1      
iter:   6  22:59:51  -6.41  -4.94  -453.082907    3      1      
iter:   7  23:02:12  -6.63  -4.98  -453.083000    3      1      
iter:   8  23:04:31  -7.16  -5.14  -453.082993    2      1      
iter:   9  23:06:50  -7.85  -5.27  -453.083030    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886792, -60.801894, 0.176708) |e|*Ang

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

Kinetic:       +783.775436
Potential:     -743.509356
External:        +0.000000
XC:            -512.562691
Entropy (-ST):   -0.336481
Local:          +19.381821
--------------------------
Free energy:   -453.251270
Extrapolated:  -453.083030

Fermi level: -6.31862

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.64131    0.21374
  0   319     -6.46184    0.17939
  0   320     -6.36759    0.13778
  0   321     -6.34924    0.12799

  1   318     -6.64130    0.42748
  1   319     -6.48498    0.37365
  1   320     -6.36969    0.27776
  1   321     -6.01242    0.01987



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41671
  1 Sn   -0.00000    0.00470   -2.44921
  2 Sn   -0.00000    0.01027    1.43110
  3 O    -2.38274   -0.00092   -0.70535
  4 O     2.38274   -0.00092   -0.70535
  5 O     0.00000   -0.00794    0.04099
  6 O     0.00000   -0.00348    0.36347
  7 Sn    0.00000   -0.00153    0.69221
  8 Sn   -0.00000    0.01630    0.16150
  9 O    -0.93921    0.08809    0.05013
 10 O     0.93921    0.08809    0.05013
 11 O     0.00000   -0.00350   -0.36780
 12 O    -0.00000    0.00775    0.35618
 13 Sn    0.00000   -0.49038    0.01456
 14 Sn    0.00000   -0.00673    0.12416
 15 O     0.04384    0.04354   -0.03362
 16 O    -0.04384    0.04354   -0.03362
 17 O    -0.00000    0.02993    1.10669
 18 O    -0.00000    0.00663   -0.09343
 19 Sn   -0.00000    0.00906   -0.03328
 20 Ir    0.00000   -0.15990   -3.87169
 21 O     0.12894   -0.08814    0.60703
 22 O    -0.12894   -0.08814    0.60703
 23 O    -0.00000    0.01827    0.11038
 24 O    -0.00000    0.00051    1.37978
 25 Sn    0.00000   -0.01570   -2.41087
 26 Sn    0.00000   -0.00187    1.38582
 27 O    -2.40510   -0.02183   -0.72279
 28 O     2.40510   -0.02183   -0.72279
 29 O     0.00000   -0.00220   -0.00296
 30 O     0.00000   -0.00230    0.41619
 31 Sn    0.00000   -0.01774    0.69768
 32 Sn    0.00000   -0.07030    0.11571
 33 O    -0.99643   -0.08854    0.04588
 34 O     0.99643   -0.08854    0.04588
 35 O     0.00000   -0.07299   -0.48802
 36 O     0.00000   -0.02735   -0.04891
 37 Sn   -0.00000    0.48141    0.00801
 38 Sn   -0.00000    0.07423    0.08743
 39 O     0.05300   -0.03066   -0.04504
 40 O    -0.05300   -0.03066   -0.04504
 41 O     0.00000   -0.01387   -0.12278
 42 O    -0.00000    0.00451   -0.05793
 43 Sn    0.00000   -0.02548   -0.04543
 44 Sn    0.00000   -0.07634   -0.15410
 45 O     0.13489    0.11902    0.68004
 46 O    -0.13489    0.11902    0.68004
 47 O     0.00000    0.00142    0.06100
 48 O     0.00000   -0.00260    1.41960
 49 Sn   -0.00000    0.01097   -2.41296
 50 Sn    0.00000   -0.00831    1.42454
 51 O    -2.40480    0.02280   -0.72175
 52 O     2.40480    0.02280   -0.72175
 53 O    -0.00000    0.00937    0.04920
 54 O    -0.00000    0.00558    0.36534
 55 Sn   -0.00000    0.01982    0.71737
 56 Sn   -0.00000    0.04113    0.12987
 57 O    -0.98371   -0.01636    0.07249
 58 O     0.98371   -0.01636    0.07249
 59 O    -0.00000    0.05104   -0.40790
 60 O    -0.00000    0.00559   -0.03961
 61 Sn   -0.00000    0.00971    0.08815
 62 Sn    0.00000   -0.07031    0.08955
 63 O     0.00495   -0.01107   -0.04120
 64 O    -0.00495   -0.01107   -0.04120
 65 O    -0.00000    0.00713   -0.13716
 66 O     0.00000   -0.01167   -0.06760
 67 Sn   -0.00000    0.02318    0.00580
 68 Sn   -0.00000    0.17664    0.18079
 69 O     0.04454   -0.03108    0.02850
 70 O    -0.04454   -0.03108    0.02850
 71 O     0.00000   -0.02559    0.04292
 72 N    -0.00000    0.07111   -0.00922
 73 N    -0.00000    0.00629    0.02955
 74 O     0.00000   -0.06541    0.00346

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.625130   25.886177    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.855376   26.798082    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.074531   25.531799    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.801155   9.747060  34.282426
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:25:47  -3.89   +inf  -453.083886    3      1      
iter:   2  23:28:06  -4.75  -3.94  -453.082064    3      1      
iter:   3  23:30:25  -5.23  -4.00  -453.083323    3      1      
iter:   4  23:32:43  -5.04  -4.18  -453.083260    3      1      
iter:   5  23:35:02  -5.85  -4.41  -453.082996    2      1      
iter:   6  23:37:21  -5.69  -4.62  -453.082624    3      1      
iter:   7  23:39:41  -5.98  -4.64  -453.082881    3      1      
iter:   8  23:42:01  -6.39  -4.86  -453.082895    2      1      
iter:   9  23:44:20  -7.15  -5.02  -453.082863    2      1      
iter:  10  23:46:38  -7.26  -5.10  -453.082922    2      1      
iter:  11  23:48:57  -7.79  -5.27  -453.082856    2      1      

Converged after 11 iterations.

Dipole moment: (-61.886810, -60.911975, 0.178589) |e|*Ang

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

Kinetic:       +783.812701
Potential:     -743.544112
External:        +0.000000
XC:            -512.564754
Entropy (-ST):   -0.336591
Local:          +19.381605
--------------------------
Free energy:   -453.251152
Extrapolated:  -453.082856

Fermi level: -6.31744

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.63982    0.21372
  0   319     -6.46078    0.17943
  0   320     -6.36642    0.13779
  0   321     -6.34791    0.12791

  1   318     -6.63988    0.42744
  1   319     -6.48392    0.37372
  1   320     -6.36852    0.27778
  1   321     -6.01122    0.01986



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41625
  1 Sn   -0.00000    0.00463   -2.44976
  2 Sn   -0.00000    0.01024    1.42972
  3 O    -2.38305   -0.00094   -0.70587
  4 O     2.38305   -0.00094   -0.70587
  5 O     0.00000   -0.00794    0.04108
  6 O     0.00000   -0.00348    0.36343
  7 Sn    0.00000   -0.00152    0.69207
  8 Sn   -0.00000    0.01630    0.16156
  9 O    -0.93917    0.08806    0.05003
 10 O     0.93917    0.08806    0.05003
 11 O     0.00000   -0.00351   -0.36788
 12 O    -0.00000    0.00770    0.35611
 13 Sn    0.00000   -0.49030    0.01448
 14 Sn    0.00000   -0.00672    0.12407
 15 O     0.04388    0.04361   -0.03373
 16 O    -0.04388    0.04361   -0.03373
 17 O    -0.00000    0.03072    1.10546
 18 O    -0.00000    0.00663   -0.09316
 19 Sn   -0.00000    0.00886   -0.03097
 20 Ir    0.00000   -0.16395   -3.86711
 21 O     0.12888   -0.08864    0.60865
 22 O    -0.12888   -0.08864    0.60865
 23 O    -0.00000    0.01855    0.11141
 24 O    -0.00000    0.00056    1.37943
 25 Sn    0.00000   -0.01565   -2.41145
 26 Sn    0.00000   -0.00178    1.38454
 27 O    -2.40540   -0.02182   -0.72328
 28 O     2.40540   -0.02182   -0.72328
 29 O     0.00000   -0.00222   -0.00310
 30 O     0.00000   -0.00228    0.41616
 31 Sn    0.00000   -0.01775    0.69753
 32 Sn    0.00000   -0.07033    0.11569
 33 O    -0.99640   -0.08852    0.04578
 34 O     0.99640   -0.08852    0.04578
 35 O     0.00000   -0.07299   -0.48811
 36 O     0.00000   -0.02736   -0.04906
 37 Sn   -0.00000    0.48130    0.00787
 38 Sn   -0.00000    0.07430    0.08726
 39 O     0.05297   -0.03068   -0.04517
 40 O    -0.05297   -0.03068   -0.04517
 41 O     0.00000   -0.01377   -0.12292
 42 O    -0.00000    0.00445   -0.05804
 43 Sn    0.00000   -0.02550   -0.04384
 44 Sn    0.00000   -0.07637   -0.15093
 45 O     0.13537    0.11976    0.68175
 46 O    -0.13537    0.11976    0.68175
 47 O     0.00000    0.00111    0.06193
 48 O     0.00000   -0.00264    1.41929
 49 Sn   -0.00000    0.01098   -2.41348
 50 Sn    0.00000   -0.00837    1.42331
 51 O    -2.40511    0.02280   -0.72232
 52 O     2.40511    0.02280   -0.72232
 53 O    -0.00000    0.00938    0.04898
 54 O    -0.00000    0.00556    0.36532
 55 Sn   -0.00000    0.01981    0.71721
 56 Sn   -0.00000    0.04116    0.12981
 57 O    -0.98369   -0.01635    0.07238
 58 O     0.98369   -0.01635    0.07238
 59 O    -0.00000    0.05104   -0.40797
 60 O    -0.00000    0.00560   -0.03977
 61 Sn   -0.00000    0.00970    0.08842
 62 Sn    0.00000   -0.07040    0.08940
 63 O     0.00503   -0.01109   -0.04125
 64 O    -0.00503   -0.01109   -0.04125
 65 O    -0.00000    0.00710   -0.13728
 66 O     0.00000   -0.01161   -0.06774
 67 Sn   -0.00000    0.02340    0.00727
 68 Sn   -0.00000    0.17712    0.18458
 69 O     0.04400   -0.03089    0.02949
 70 O    -0.04400   -0.03089    0.02949
 71 O     0.00000   -0.02524    0.04349
 72 N    -0.00000    0.14026   -0.10337
 73 N     0.00000   -0.07898    0.09092
 74 O     0.00000   -0.04126    0.01484

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.626959   25.893143    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.852908   26.800562    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.076601   25.529098    ( 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  00:05:43  -3.87   +inf  -453.084023    3      1      
iter:   2  00:08:03  -4.71  -4.02  -453.081849    3      1      
iter:   3  00:10:21  -5.19  -4.07  -453.083055    3      1      
iter:   4  00:12:39  -5.02  -4.32  -453.082772    3      1      
iter:   5  00:14:58  -5.83  -4.61  -453.082756    2      1      
iter:   6  00:17:16  -5.82  -4.71  -453.082566    2      1      
iter:   7  00:19:34  -6.03  -4.84  -453.082626    2      1      
iter:   8  00:21:53  -6.59  -5.13  -453.082664    2      1      
iter:   9  00:24:12  -7.22  -5.31  -453.082717    2      1      
iter:  10  00:26:30  -7.51  -5.28  -453.082624    2      1      

Converged after 10 iterations.

Dipole moment: (-61.886791, -61.025733, 0.181041) |e|*Ang

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

Kinetic:       +783.777930
Potential:     -743.527024
External:        +0.000000
XC:            -512.546326
Entropy (-ST):   -0.336686
Local:          +19.381139
--------------------------
Free energy:   -453.250967
Extrapolated:  -453.082624

Fermi level: -6.31562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.63781    0.21370
  0   319     -6.45899    0.17944
  0   320     -6.36466    0.13782
  0   321     -6.34597    0.12784

  1   318     -6.63775    0.42739
  1   319     -6.48213    0.37374
  1   320     -6.36676    0.27784
  1   321     -6.00937    0.01986



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41623
  1 Sn   -0.00000    0.00473   -2.44961
  2 Sn   -0.00000    0.01029    1.43005
  3 O    -2.38308   -0.00096   -0.70569
  4 O     2.38308   -0.00096   -0.70569
  5 O     0.00000   -0.00795    0.04103
  6 O     0.00000   -0.00348    0.36355
  7 Sn    0.00000   -0.00153    0.69198
  8 Sn   -0.00000    0.01629    0.16147
  9 O    -0.93917    0.08811    0.05006
 10 O     0.93917    0.08811    0.05006
 11 O     0.00000   -0.00351   -0.36776
 12 O    -0.00000    0.00768    0.35617
 13 Sn    0.00000   -0.49032    0.01428
 14 Sn    0.00000   -0.00666    0.12390
 15 O     0.04386    0.04356   -0.03371
 16 O    -0.04386    0.04356   -0.03371
 17 O    -0.00000    0.03132    1.10531
 18 O    -0.00000    0.00663   -0.09365
 19 Sn   -0.00000    0.00915   -0.03085
 20 Ir    0.00000   -0.16681   -3.86631
 21 O     0.12866   -0.08796    0.60734
 22 O    -0.12866   -0.08796    0.60734
 23 O    -0.00000    0.01890    0.11108
 24 O    -0.00000    0.00053    1.37922
 25 Sn    0.00000   -0.01572   -2.41125
 26 Sn    0.00000   -0.00193    1.38468
 27 O    -2.40544   -0.02180   -0.72313
 28 O     2.40544   -0.02180   -0.72313
 29 O     0.00000   -0.00218   -0.00283
 30 O     0.00000   -0.00231    0.41625
 31 Sn    0.00000   -0.01774    0.69747
 32 Sn    0.00000   -0.07031    0.11570
 33 O    -0.99641   -0.08855    0.04581
 34 O     0.99641   -0.08855    0.04581
 35 O     0.00000   -0.07300   -0.48802
 36 O     0.00000   -0.02736   -0.04890
 37 Sn   -0.00000    0.48123    0.00779
 38 Sn   -0.00000    0.07420    0.08714
 39 O     0.05291   -0.03063   -0.04513
 40 O    -0.05291   -0.03063   -0.04513
 41 O     0.00000   -0.01373   -0.12284
 42 O    -0.00000    0.00448   -0.05808
 43 Sn    0.00000   -0.02556   -0.04427
 44 Sn    0.00000   -0.07622   -0.15229
 45 O     0.13516    0.11948    0.68110
 46 O    -0.13516    0.11948    0.68110
 47 O     0.00000    0.00130    0.06173
 48 O     0.00000   -0.00263    1.41899
 49 Sn   -0.00000    0.01096   -2.41341
 50 Sn    0.00000   -0.00827    1.42337
 51 O    -2.40512    0.02281   -0.72207
 52 O     2.40512    0.02281   -0.72207
 53 O    -0.00000    0.00935    0.04937
 54 O    -0.00000    0.00558    0.36540
 55 Sn   -0.00000    0.01981    0.71711
 56 Sn   -0.00000    0.04114    0.12986
 57 O    -0.98366   -0.01636    0.07243
 58 O     0.98366   -0.01636    0.07243
 59 O    -0.00000    0.05106   -0.40787
 60 O    -0.00000    0.00561   -0.03960
 61 Sn   -0.00000    0.00969    0.08800
 62 Sn    0.00000   -0.07037    0.08930
 63 O     0.00496   -0.01108   -0.04126
 64 O    -0.00496   -0.01108   -0.04126
 65 O    -0.00000    0.00708   -0.13727
 66 O     0.00000   -0.01165   -0.06788
 67 Sn   -0.00000    0.02323    0.00670
 68 Sn   -0.00000    0.17689    0.18285
 69 O     0.04431   -0.03106    0.02892
 70 O    -0.04431   -0.03106    0.02892
 71 O     0.00000   -0.02561    0.04359
 72 N    -0.00000    0.11916   -0.16534
 73 N     0.00000   -0.13743    0.09193
 74 O    -0.00000    0.00570    0.03873

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.627735   25.897874    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.850288   26.802165    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.078040   25.527198    ( 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  00:48:06  -4.14   +inf  -453.084973    3      1      
iter:   2  00:50:26  -4.91  -3.91  -453.080983    3      1      
iter:   3  00:52:45  -5.38  -3.97  -453.082728    3      1      
iter:   4  00:55:04  -5.28  -4.52  -453.082341    3      1      
iter:   5  00:57:23  -6.07  -4.73  -453.082505    2      1      
iter:   6  00:59:42  -6.25  -4.92  -453.082386    2      1      
iter:   7  01:02:01  -6.38  -4.94  -453.082494    2      1      
iter:   8  01:04:20  -7.00  -5.34  -453.082508    2      1      
iter:   9  01:06:40  -7.50  -5.46  -453.082508    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886787, -61.109614, 0.181869) |e|*Ang

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

Kinetic:       +783.745226
Potential:     -743.506315
External:        +0.000000
XC:            -512.534645
Entropy (-ST):   -0.336592
Local:          +19.381521
--------------------------
Free energy:   -453.250804
Extrapolated:  -453.082508

Fermi level: -6.31451

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.63722    0.21374
  0   319     -6.45776    0.17940
  0   320     -6.36342    0.13776
  0   321     -6.34524    0.12805

  1   318     -6.63716    0.42748
  1   319     -6.48089    0.37367
  1   320     -6.36552    0.27770
  1   321     -6.00856    0.01992



Forces in eV/Ang:
  0 O    -0.00000    0.00215    1.41657
  1 Sn   -0.00000    0.00465   -2.44949
  2 Sn   -0.00000    0.01029    1.43079
  3 O    -2.38268   -0.00091   -0.70531
  4 O     2.38268   -0.00091   -0.70531
  5 O     0.00000   -0.00795    0.04108
  6 O     0.00000   -0.00347    0.36362
  7 Sn    0.00000   -0.00152    0.69219
  8 Sn   -0.00000    0.01629    0.16157
  9 O    -0.93919    0.08811    0.05020
 10 O     0.93919    0.08811    0.05020
 11 O     0.00000   -0.00352   -0.36771
 12 O    -0.00000    0.00766    0.35619
 13 Sn    0.00000   -0.49024    0.01446
 14 Sn    0.00000   -0.00662    0.12391
 15 O     0.04391    0.04355   -0.03358
 16 O    -0.04391    0.04355   -0.03358
 17 O    -0.00000    0.03166    1.10546
 18 O    -0.00000    0.00662   -0.09382
 19 Sn   -0.00000    0.00920   -0.03019
 20 Ir    0.00000   -0.16825   -3.86490
 21 O     0.12845   -0.08739    0.60727
 22 O    -0.12845   -0.08739    0.60727
 23 O    -0.00000    0.01898    0.11130
 24 O    -0.00000    0.00049    1.37958
 25 Sn    0.00000   -0.01567   -2.41112
 26 Sn    0.00000   -0.00192    1.38540
 27 O    -2.40503   -0.02184   -0.72276
 28 O     2.40503   -0.02184   -0.72276
 29 O     0.00000   -0.00220   -0.00276
 30 O     0.00000   -0.00232    0.41632
 31 Sn    0.00000   -0.01774    0.69769
 32 Sn    0.00000   -0.07032    0.11576
 33 O    -0.99643   -0.08855    0.04594
 34 O     0.99643   -0.08855    0.04594
 35 O     0.00000   -0.07299   -0.48796
 36 O     0.00000   -0.02734   -0.04887
 37 Sn   -0.00000    0.48112    0.00805
 38 Sn   -0.00000    0.07416    0.08720
 39 O     0.05294   -0.03062   -0.04502
 40 O    -0.05294   -0.03062   -0.04502
 41 O     0.00000   -0.01379   -0.12280
 42 O    -0.00000    0.00445   -0.05808
 43 Sn    0.00000   -0.02558   -0.04377
 44 Sn    0.00000   -0.07626   -0.15176
 45 O     0.13497    0.11911    0.68136
 46 O    -0.13497    0.11911    0.68136
 47 O     0.00000    0.00133    0.06196
 48 O     0.00000   -0.00258    1.41936
 49 Sn   -0.00000    0.01098   -2.41335
 50 Sn    0.00000   -0.00827    1.42408
 51 O    -2.40473    0.02279   -0.72168
 52 O     2.40473    0.02279   -0.72168
 53 O    -0.00000    0.00937    0.04947
 54 O    -0.00000    0.00559    0.36548
 55 Sn   -0.00000    0.01980    0.71731
 56 Sn   -0.00000    0.04115    0.12993
 57 O    -0.98369   -0.01637    0.07257
 58 O     0.98369   -0.01637    0.07257
 59 O    -0.00000    0.05106   -0.40780
 60 O    -0.00000    0.00560   -0.03955
 61 Sn   -0.00000    0.00968    0.08814
 62 Sn    0.00000   -0.07036    0.08939
 63 O     0.00498   -0.01106   -0.04116
 64 O    -0.00498   -0.01106   -0.04116
 65 O    -0.00000    0.00715   -0.13725
 66 O     0.00000   -0.01162   -0.06782
 67 Sn   -0.00000    0.02320    0.00698
 68 Sn   -0.00000    0.17693    0.18321
 69 O     0.04438   -0.03110    0.02905
 70 O    -0.04438   -0.03110    0.02905
 71 O     0.00000   -0.02559    0.04396
 72 N    -0.00000    0.09432   -0.17396
 73 N     0.00000   -0.15966    0.10305
 74 O    -0.00000    0.02211    0.04125

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.627881   25.901741    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.847549   26.803235    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.078705   25.525842    ( 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  01:23:22  -4.30   +inf  -453.082439    3      1      
iter:   2  01:25:41  -5.13  -4.56  -453.082427    2      1      
iter:   3  01:28:00  -5.24  -4.67  -453.082433    3      1      
iter:   4  01:30:20  -5.93  -4.90  -453.082374    2      1      
iter:   5  01:32:38  -6.22  -4.98  -453.082546    2      1      
iter:   6  01:34:57  -6.46  -4.89  -453.082351    2      1      
iter:   7  01:37:15  -6.79  -5.20  -453.082378    2      1      
iter:   8  01:39:34  -7.19  -5.46  -453.082384    2      1      
iter:   9  01:41:53  -7.76  -5.60  -453.082390    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886785, -61.156465, 0.182794) |e|*Ang

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

Kinetic:       +783.743541
Potential:     -743.508443
External:        +0.000000
XC:            -512.531101
Entropy (-ST):   -0.336621
Local:          +19.381924
--------------------------
Free energy:   -453.250701
Extrapolated:  -453.082390

Fermi level: -6.31375

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.63634    0.21373
  0   319     -6.45700    0.17940
  0   320     -6.36266    0.13776
  0   321     -6.34449    0.12805

  1   318     -6.63634    0.42747
  1   319     -6.48014    0.37367
  1   320     -6.36476    0.27770
  1   321     -6.00784    0.01992



Forces in eV/Ang:
  0 O    -0.00000    0.00216    1.41627
  1 Sn   -0.00000    0.00451   -2.44945
  2 Sn   -0.00000    0.01026    1.43064
  3 O    -2.38267   -0.00090   -0.70541
  4 O     2.38267   -0.00090   -0.70541
  5 O     0.00000   -0.00794    0.04111
  6 O     0.00000   -0.00348    0.36348
  7 Sn    0.00000   -0.00152    0.69213
  8 Sn   -0.00000    0.01629    0.16161
  9 O    -0.93918    0.08808    0.05004
 10 O     0.93918    0.08808    0.05004
 11 O     0.00000   -0.00352   -0.36787
 12 O    -0.00000    0.00764    0.35597
 13 Sn    0.00000   -0.49025    0.01440
 14 Sn    0.00000   -0.00660    0.12393
 15 O     0.04390    0.04353   -0.03374
 16 O    -0.04390    0.04353   -0.03374
 17 O    -0.00000    0.03194    1.10500
 18 O    -0.00000    0.00662   -0.09389
 19 Sn   -0.00000    0.00931   -0.03034
 20 Ir    0.00000   -0.16948   -3.86482
 21 O     0.12848   -0.08737    0.60710
 22 O    -0.12848   -0.08737    0.60710
 23 O    -0.00000    0.01911    0.11113
 24 O    -0.00000    0.00048    1.37942
 25 Sn    0.00000   -0.01557   -2.41106
 26 Sn    0.00000   -0.00184    1.38532
 27 O    -2.40503   -0.02184   -0.72284
 28 O     2.40503   -0.02184   -0.72284
 29 O     0.00000   -0.00222   -0.00289
 30 O     0.00000   -0.00231    0.41621
 31 Sn    0.00000   -0.01774    0.69763
 32 Sn    0.00000   -0.07032    0.11575
 33 O    -0.99642   -0.08853    0.04579
 34 O     0.99642   -0.08853    0.04579
 35 O     0.00000   -0.07298   -0.48811
 36 O     0.00000   -0.02733   -0.04901
 37 Sn   -0.00000    0.48109    0.00804
 38 Sn   -0.00000    0.07413    0.08718
 39 O     0.05292   -0.03060   -0.04517
 40 O    -0.05292   -0.03060   -0.04517
 41 O     0.00000   -0.01374   -0.12290
 42 O    -0.00000    0.00448   -0.05817
 43 Sn    0.00000   -0.02566   -0.04380
 44 Sn    0.00000   -0.07627   -0.15196
 45 O     0.13506    0.11925    0.68139
 46 O    -0.13506    0.11925    0.68139
 47 O     0.00000    0.00137    0.06189
 48 O     0.00000   -0.00258    1.41929
 49 Sn   -0.00000    0.01103   -2.41329
 50 Sn    0.00000   -0.00833    1.42403
 51 O    -2.40473    0.02279   -0.72182
 52 O     2.40473    0.02279   -0.72182
 53 O    -0.00000    0.00938    0.04925
 54 O    -0.00000    0.00558    0.36538
 55 Sn   -0.00000    0.01980    0.71727
 56 Sn   -0.00000    0.04115    0.12989
 57 O    -0.98370   -0.01636    0.07242
 58 O     0.98370   -0.01636    0.07242
 59 O    -0.00000    0.05106   -0.40794
 60 O    -0.00000    0.00559   -0.03968
 61 Sn   -0.00000    0.00968    0.08809
 62 Sn    0.00000   -0.07036    0.08937
 63 O     0.00497   -0.01106   -0.04130
 64 O    -0.00497   -0.01106   -0.04130
 65 O    -0.00000    0.00711   -0.13737
 66 O     0.00000   -0.01167   -0.06792
 67 Sn   -0.00000    0.02318    0.00680
 68 Sn   -0.00000    0.17699    0.18286
 69 O     0.04440   -0.03114    0.02900
 70 O    -0.04440   -0.03114    0.02900
 71 O     0.00000   -0.02567    0.04383
 72 N    -0.00000    0.07972   -0.18639
 73 N     0.00000   -0.17586    0.12170
 74 O    -0.00000    0.02973    0.03484

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.627500   25.904220    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.845341   26.803816    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.078460   25.524928    ( 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  01:58:33  -4.62   +inf  -453.082431    3      1      
iter:   2  02:00:51  -5.45  -4.67  -453.082346    2      1      
iter:   3  02:03:10  -5.56  -4.77  -453.082519    2      1      
iter:   4  02:05:29  -6.12  -4.78  -453.082285    2      1      
iter:   5  02:07:48  -6.70  -5.08  -453.082320    2      1      
iter:   6  02:10:07  -6.80  -5.16  -453.082355    2      1      
iter:   7  02:12:25  -6.95  -5.37  -453.082348    2      1      
iter:   8  02:14:44  -7.46  -5.48  -453.082312    2      1      

Converged after 8 iterations.

Dipole moment: (-61.886781, -61.156555, 0.183435) |e|*Ang

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

Kinetic:       +783.739010
Potential:     -743.506679
External:        +0.000000
XC:            -512.528359
Entropy (-ST):   -0.336648
Local:          +19.382039
--------------------------
Free energy:   -453.250636
Extrapolated:  -453.082312

Fermi level: -6.31327

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.63582    0.21373
  0   319     -6.45655    0.17941
  0   320     -6.36218    0.13775
  0   321     -6.34400    0.12805

  1   318     -6.63583    0.42746
  1   319     -6.47969    0.37369
  1   320     -6.36428    0.27770
  1   321     -6.00739    0.01993



Forces in eV/Ang:
  0 O    -0.00000    0.00213    1.41631
  1 Sn   -0.00000    0.00466   -2.44956
  2 Sn   -0.00000    0.01026    1.43050
  3 O    -2.38269   -0.00095   -0.70541
  4 O     2.38269   -0.00095   -0.70541
  5 O     0.00000   -0.00795    0.04115
  6 O     0.00000   -0.00348    0.36351
  7 Sn    0.00000   -0.00152    0.69213
  8 Sn   -0.00000    0.01629    0.16163
  9 O    -0.93917    0.08806    0.05005
 10 O     0.93917    0.08806    0.05005
 11 O     0.00000   -0.00353   -0.36788
 12 O    -0.00000    0.00763    0.35595
 13 Sn    0.00000   -0.49023    0.01441
 14 Sn    0.00000   -0.00660    0.12393
 15 O     0.04392    0.04355   -0.03376
 16 O    -0.04392    0.04355   -0.03376
 17 O    -0.00000    0.03215    1.10475
 18 O    -0.00000    0.00662   -0.09393
 19 Sn   -0.00000    0.00936   -0.03004
 20 Ir    0.00000   -0.17086   -3.86392
 21 O     0.12839   -0.08732    0.60717
 22 O    -0.12839   -0.08732    0.60717
 23 O    -0.00000    0.01916    0.11131
 24 O    -0.00000    0.00054    1.37939
 25 Sn    0.00000   -0.01567   -2.41122
 26 Sn    0.00000   -0.00183    1.38522
 27 O    -2.40505   -0.02181   -0.72284
 28 O     2.40505   -0.02181   -0.72284
 29 O     0.00000   -0.00221   -0.00289
 30 O     0.00000   -0.00229    0.41623
 31 Sn    0.00000   -0.01774    0.69762
 32 Sn    0.00000   -0.07032    0.11576
 33 O    -0.99641   -0.08853    0.04579
 34 O     0.99641   -0.08853    0.04579
 35 O     0.00000   -0.07298   -0.48813
 36 O     0.00000   -0.02733   -0.04904
 37 Sn   -0.00000    0.48106    0.00801
 38 Sn   -0.00000    0.07414    0.08716
 39 O     0.05290   -0.03059   -0.04521
 40 O    -0.05290   -0.03059   -0.04521
 41 O     0.00000   -0.01372   -0.12293
 42 O    -0.00000    0.00449   -0.05821
 43 Sn    0.00000   -0.02567   -0.04368
 44 Sn    0.00000   -0.07628   -0.15179
 45 O     0.13517    0.11938    0.68144
 46 O    -0.13517    0.11938    0.68144
 47 O     0.00000    0.00136    0.06199
 48 O     0.00000   -0.00264    1.41923
 49 Sn   -0.00000    0.01098   -2.41332
 50 Sn    0.00000   -0.00833    1.42396
 51 O    -2.40474    0.02281   -0.72183
 52 O     2.40474    0.02281   -0.72183
 53 O    -0.00000    0.00937    0.04923
 54 O    -0.00000    0.00557    0.36540
 55 Sn   -0.00000    0.01980    0.71728
 56 Sn   -0.00000    0.04115    0.12989
 57 O    -0.98369   -0.01635    0.07242
 58 O     0.98369   -0.01635    0.07242
 59 O    -0.00000    0.05105   -0.40794
 60 O    -0.00000    0.00559   -0.03970
 61 Sn   -0.00000    0.00969    0.08811
 62 Sn    0.00000   -0.07037    0.08930
 63 O     0.00499   -0.01108   -0.04132
 64 O    -0.00499   -0.01108   -0.04132
 65 O    -0.00000    0.00711   -0.13741
 66 O     0.00000   -0.01168   -0.06808
 67 Sn   -0.00000    0.02314    0.00686
 68 Sn   -0.00000    0.17718    0.18328
 69 O     0.04437   -0.03115    0.02900
 70 O    -0.04437   -0.03115    0.02900
 71 O     0.00000   -0.02568    0.04385
 72 N    -0.00000    0.07361   -0.19893
 73 N     0.00000   -0.18560    0.13183
 74 O    -0.00000    0.03990    0.03637

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.627206   25.907171    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.842460   26.804633    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.078701   25.524039    ( 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  02:36:09  -4.44   +inf  -453.082627    3      1      
iter:   2  02:38:29  -5.26  -4.49  -453.082268    3      1      
iter:   3  02:40:50  -5.66  -4.60  -453.082698    2      1      
iter:   4  02:43:09  -5.67  -4.58  -453.082244    3      1      
iter:   5  02:45:28  -6.46  -4.93  -453.082285    2      1      
iter:   6  02:47:48  -6.56  -5.06  -453.082350    2      1      
iter:   7  02:50:07  -6.87  -5.24  -453.082340    2      1      
iter:   8  02:52:25  -7.34  -5.38  -453.082320    2      1      
iter:   9  02:54:45  -7.94  -5.57  -453.082335    2      1      

Converged after 9 iterations.

Dipole moment: (-61.886786, -61.184240, 0.183667) |e|*Ang

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

Kinetic:       +783.723185
Potential:     -743.495371
External:        +0.000000
XC:            -512.524120
Entropy (-ST):   -0.336612
Local:          +19.382278
--------------------------
Free energy:   -453.250641
Extrapolated:  -453.082335

Fermi level: -6.31294

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -6.63570    0.21375
  0   319     -6.45617    0.17939
  0   320     -6.36179    0.13772
  0   321     -6.34381    0.12813

  1   318     -6.63572    0.42750
  1   319     -6.47931    0.37366
  1   320     -6.36389    0.27764
  1   321     -6.00718    0.01995



Forces in eV/Ang:
  0 O    -0.00000    0.00212    1.41649
  1 Sn   -0.00000    0.00469   -2.44958
  2 Sn   -0.00000    0.01026    1.43064
  3 O    -2.38255   -0.00095   -0.70534
  4 O     2.38255   -0.00095   -0.70534
  5 O     0.00000   -0.00795    0.04109
  6 O     0.00000   -0.00348    0.36347
  7 Sn    0.00000   -0.00151    0.69219
  8 Sn   -0.00000    0.01629    0.16167
  9 O    -0.93919    0.08806    0.05003
 10 O     0.93919    0.08806    0.05003
 11 O     0.00000   -0.00352   -0.36793
 12 O    -0.00000    0.00763    0.35589
 13 Sn    0.00000   -0.49019    0.01447
 14 Sn    0.00000   -0.00658    0.12394
 15 O     0.04395    0.04358   -0.03381
 16 O    -0.04395    0.04358   -0.03381
 17 O    -0.00000    0.03236    1.10474
 18 O    -0.00000    0.00665   -0.09407
 19 Sn   -0.00000    0.00932   -0.02949
 20 Ir    0.00000   -0.17148   -3.86331
 21 O     0.12820   -0.08708    0.60721
 22 O    -0.12820   -0.08708    0.60721
 23 O    -0.00000    0.01915    0.11136
 24 O    -0.00000    0.00055    1.37956
 25 Sn    0.00000   -0.01569   -2.41126
 26 Sn    0.00000   -0.00183    1.38538
 27 O    -2.40491   -0.02181   -0.72277
 28 O     2.40491   -0.02181   -0.72277
 29 O     0.00000   -0.00220   -0.00294
 30 O     0.00000   -0.00229    0.41619
 31 Sn    0.00000   -0.01774    0.69769
 32 Sn    0.00000   -0.07033    0.11578
 33 O    -0.99642   -0.08853    0.04578
 34 O     0.99642   -0.08853    0.04578
 35 O     0.00000   -0.07298   -0.48818
 36 O     0.00000   -0.02734   -0.04910
 37 Sn   -0.00000    0.48101    0.00810
 38 Sn   -0.00000    0.07413    0.08717
 39 O     0.05292   -0.03061   -0.04523
 40 O    -0.05292   -0.03061   -0.04523
 41 O     0.00000   -0.01379   -0.12302
 42 O    -0.00000    0.00443   -0.05840
 43 Sn    0.00000   -0.02570   -0.04327
 44 Sn    0.00000   -0.07625   -0.15129
 45 O     0.13503    0.11911    0.68150
 46 O    -0.13503    0.11911    0.68150
 47 O     0.00000    0.00130    0.06206
 48 O     0.00000   -0.00263    1.41937
 49 Sn   -0.00000    0.01096   -2.41332
 50 Sn    0.00000   -0.00833    1.42413
 51 O    -2.40460    0.02281   -0.72177
 52 O     2.40460    0.02281   -0.72177
 53 O    -0.00000    0.00937    0.04916
 54 O    -0.00000    0.00556    0.36535
 55 Sn   -0.00000    0.01980    0.71733
 56 Sn   -0.00000    0.04116    0.12990
 57 O    -0.98371   -0.01635    0.07239
 58 O     0.98371   -0.01635    0.07239
 59 O    -0.00000    0.05106   -0.40799
 60 O    -0.00000    0.00559   -0.03978
 61 Sn   -0.00000    0.00968    0.08816
 62 Sn    0.00000   -0.07037    0.08932
 63 O     0.00500   -0.01108   -0.04139
 64 O    -0.00500   -0.01108   -0.04139
 65 O    -0.00000    0.00717   -0.13753
 66 O     0.00000   -0.01165   -0.06826
 67 Sn   -0.00000    0.02319    0.00724
 68 Sn   -0.00000    0.17726    0.18416
 69 O     0.04432   -0.03113    0.02899
 70 O    -0.04432   -0.03113    0.02899
 71 O     0.00000   -0.02556    0.04402
 72 N    -0.00000    0.06324   -0.17913
 73 N     0.00000   -0.17041    0.12642
 74 O    -0.00000    0.04376    0.03290

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
          O     N   Sn            
           Sn  OO     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     O             
       Sn   On  SnOO              
        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    1.626826   25.909137    ( 0.0000,  0.0000,  0.0000)
  73 N      3.400578    0.839455   26.805152    ( 0.0000,  0.0000,  0.0000)
  74 O      3.400578    0.078663   25.523641    ( 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  03:11:33  -4.57   +inf  -453.081616    3      1      
iter:   2  03:13:52  -5.32  -4.09  -453.083892    3      1      
iter:   3  03:16:10  -5.78  -4.15  -453.082638    3      1      
iter:   4  03:18:30  -5.78  -4.57  -453.082277    3      1      
